CN111892938B - Method, system, device and storage medium for determining molecular composition of crude oil - Google Patents
Method, system, device and storage medium for determining molecular composition of crude oil Download PDFInfo
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Abstract
The invention relates to a method, a system, a device and a storage medium for determining the molecular composition of crude oil. The method comprises the following steps: according to the content of the single molecules and the single molecules contained in each group of fractions, obtaining the physical properties to be verified of the corresponding fractions; and adjusting the molecular composition to be verified of the crude oil according to the physical properties to be verified and the real physical properties of each group of fractions to obtain the target molecular composition of the crude oil. According to the embodiment of the invention, the physical properties of the fraction obtained by distillation are verified, so that whether the molecular composition of the crude oil is correct or not is determined, the real molecular composition of the crude oil is determined by adjusting the molecular composition to be verified, and the economic loss caused by wrong molecular composition in the subsequent process flow is avoided.
Description
Technical Field
The invention relates to the technical field of petroleum processing, in particular to a method, a system, a device and a storage medium for determining the molecular composition of crude oil.
Background
With the increasing environmental protection requirements of China, gasoline is required to meet stricter emission standards. Meanwhile, with the rise of the oil price in the world, oil refining enterprises must realize quality card edge control to improve the benefits.
In the precise control process of petroleum processing, certain simulation needs to be carried out according to the molecular composition of crude oil to determine various produced gasoline products, however, if the molecular composition of the crude oil is wrong, all the results in the subsequent simulation process flow are wrong, the petroleum processing device is huge, rapid process switching cannot be realized, once the petroleum processing device works according to the wrong simulation flow, a large number of gasoline products which cannot be normally used are generated, the petroleum processing device consumes time and labor for reprocessing the gasoline products, so that the oil refining enterprises have great economic loss, and casualties are possibly caused by operation errors.
Disclosure of Invention
In order to solve the problems of the prior art, at least one embodiment of the invention provides a method, a device and a storage medium for determining the molecular composition of crude oil.
In a first aspect, embodiments of the present invention provide a method for determining a molecular composition of crude oil, the method comprising:
according to the content of the single molecules and the single molecules contained in each group of fractions, obtaining the physical properties to be verified of the corresponding fractions; wherein the content of the single molecules and the single molecules contained in each group of the fractions is obtained by the composition of molecules to be verified of crude oil, and each group of the fractions is obtained by distilling the crude oil;
according to the physical properties to be verified and the real physical properties of each group of fractions, adjusting the molecular composition to be verified of the crude oil to obtain a target molecular composition of the crude oil; and the deviation value of the physical property to be verified and the real physical property of each group of fractions obtained by the crude oil consisting of the target molecules is smaller than the preset deviation value.
Based on the above technical solutions, the embodiments of the present invention may be further improved as follows.
With reference to the first aspect, in a first embodiment of the first aspect, the contents of the single molecules and the single molecules contained in each of the fractions are obtained from the molecular composition to be verified of the crude oil, and the contents include:
obtaining the composition of molecules to be verified in crude oil; wherein the molecular composition to be verified comprises: the content of each single molecule to be verified and each single molecule to be verified contained in the crude oil;
respectively calculating the boiling point of each single molecule to be verified;
and distilling and cutting the crude oil to obtain a plurality of groups of fractions, and determining the content of the monomolecular and the monomolecular in each group of fractions according to the boiling point and the content of each monomolecular to be verified in the crude oil.
With reference to the first embodiment of the first aspect, in a second embodiment of the first aspect, the method further includes:
regarding two groups of fractions with adjacent distillation ranges, taking the fraction with higher distillation range temperature phase as a first fraction, and taking the fraction with lower distillation range temperature phase as a second fraction;
calculating the minimum value of the overlapping interval of the overlapping of the distillation ranges of the first fraction and the second fraction by the following formula:
T min ＝T cut ×(1-SF)；
calculating the maximum value of the overlapping interval of the first fraction and the second fraction by the following formula:
T max ＝T cut ×(1+SF)；
wherein, T min Is the minimum value of the overlap interval, T max Is the maximum value of the overlap interval, T cut Is the distillation cut temperature of said first and second fractions, and SF is the separation index of said first and second fractions;
and obtaining the overlapping interval according to the minimum value and the maximum value.
With reference to the second embodiment of the first aspect, in a third embodiment of the first aspect, the method further includes:
calculating the content of each single molecule distilled into the two groups of fractions in the overlapping interval according to each single molecule corresponding to each boiling point of the overlapping interval and the content of each single molecule;
wherein the amount of each single molecule distilled into each of said two fractions within the overlap interval is calculated by the following formula:
wherein the content of the first and second substances,
for distillation of the i-th single molecule having a boiling point in said overlapping region into said secondThe content of the first fraction is such that,
the content of the i-th monomolecular distillation having a boiling point lying in said overlapping interval into said second fraction, T i Is the boiling point, T, of the i-th single molecule min Is the minimum value of the overlap interval, C i Is the content of the i-th single molecule with a boiling point in the overlapping interval;
the contents of each single molecule and each single molecule in the first fraction and the second fraction after the crude oil distillation cutting are obtained according to the contents of the single molecules with the boiling points in the overlapped intervals which are respectively distilled into the first fraction and the second fraction.
With reference to the first embodiment of the first aspect, in a fourth embodiment of the first aspect, the separately calculating the boiling point of each of the single molecules to be verified includes:
for each kind of single molecule to be verified, acquiring the number of groups of each kind of group forming the single molecule to be verified, and acquiring the contribution value of each kind of group to the boiling point;
and inputting the number of groups of each group forming the monomolecular to be verified and the contribution value of each group to the boiling point into a pre-trained physical property calculation model, and acquiring the boiling point of the monomolecular to be verified output by the physical property calculation model.
With reference to the fourth embodiment of the first aspect, in a fifth embodiment of the first aspect, before the inputting the number of groups of each group constituting the single molecule to be verified and the contribution value of each group to the boiling point into a pre-trained physical property calculation model, the method further includes:
comparing the group quantity of each group forming the unimolecule to be verified with the pre-stored molecular information of the template unimolecule with the known boiling point in the database; the molecular information includes: the number of groups of each group constituting a single molecule of the template;
judging whether the template single molecule identical to the single molecule to be verified exists or not;
if the template monomolecular identical to the monomolecular to be verified exists, outputting the boiling point of the template monomolecular as the boiling point of the monomolecular to be verified;
and if the template single molecule which is the same as the single molecule to be verified does not exist, inputting the number of groups of each group forming the single molecule to be verified and the contribution value of each group to the boiling point into a pre-trained physical property calculation model.
With reference to the fourth or fifth embodiment of the first aspect, in a sixth embodiment of the first aspect, the obtaining the number of groups of each group constituting the single molecule to be verified includes:
acquiring the number of each level of groups forming the single molecule to be verified;
determining a first-order group, the group number of the multilevel group and the group number of the multilevel group in all groups of the single molecule to be verified;
all groups constituting a single molecule are taken as primary groups;
a plurality of groups which exist simultaneously and contribute to the same physical property are defined as a multi-stage group, and the number of the plurality of groups is defined as the order of the multi-stage group.
With reference to the sixth embodiment of the first aspect, in the seventh embodiment of the first aspect,
inputting the number of groups of each group forming the monomolecular to be verified and the contribution value of each group to the boiling point into a pre-trained physical property calculation model, and acquiring the boiling point of the monomolecular to be verified output by the physical property calculation model, wherein the method comprises the following steps:
calculating the boiling point of the monomolecular to be verified according to the following physical property calculation model:
wherein T is the boiling point of the monomolecular to be verified, and SOL is the monomolecular to be verified according to the compositionGROUP number per GROUP converted resulting in a single molecular vector, GROUP 1 GROUP, a first contribution vector derived from the conversion of the contribution of the primary GROUP to the boiling point 2 GROUP, a second contribution vector converted from the contribution of the secondary GROUP to the boiling point N The N contribution value vector is obtained by converting the contribution value of the N-level group to the boiling point, Numh is the number of atoms except for hydrogen atoms in the single molecule to be verified, d is a first preset constant, b is a second preset constant, and c is a third preset constant; n is a positive integer greater than or equal to 2.
With reference to the seventh embodiment of the first aspect, in an eighth embodiment of the first aspect,
the monomolecular vector converted according to the number of groups of each group constituting the monomolecular, comprising:
taking the number of species of groups as the dimension of the single molecule vector;
taking the number of groups of each group as the element value of the corresponding dimension in the single molecular vector;
the first contribution value vector obtained by conversion according to the contribution value of the primary group to the boiling point comprises:
taking the number of species of primary groups as the dimension of the first contribution vector;
taking the contribution value of each of the primary groups to the boiling point as the element value of the corresponding dimension in the first contribution value vector;
the second contribution vector converted according to the contribution of the secondary group to the boiling point comprises:
taking the number of species of secondary groups as the dimension of the second contribution vector;
(ii) taking the contribution of each of said secondary groups to boiling point as the element value of the corresponding dimension in said second vector of contribution values;
the Nth contribution value vector obtained by converting the contribution value of the N-grade group to the boiling point comprises:
taking the number of species of the N-th order group as the dimension of the Nth contribution value vector;
and taking the contribution value of each N-class group to the boiling point as the element value of the corresponding dimension in the Nth contribution value vector.
With reference to the first aspect, in a ninth embodiment of the first aspect, the adjusting the molecular composition to be verified of the crude oil according to the physical property to be verified and the actual physical property of each group of fractions to obtain the target molecular composition of the crude oil includes:
calculating deviation values of the physical properties to be verified and the real physical properties of each group of fractions;
judging whether each deviation value is smaller than a preset deviation value;
if each deviation value is smaller than a preset deviation value, taking the molecular composition to be verified as the target molecular composition;
and if any deviation value is larger than or equal to a preset deviation value, adjusting the molecular composition to be verified of the crude oil, and obtaining the physical property to be verified of each group of fractions again according to the adjusted molecular composition to be verified until the deviation value of the physical property to be verified and the real physical property of each group of fractions is smaller than the preset deviation value.
In combination with the ninth embodiment of the first aspect, in the tenth embodiment of the first aspect,
the physical properties to be verified include: at least one of a boiling point, a density, an octane number, a cloud point, a pour point, and an aniline point;
calculating deviation values of the physical properties to be verified and the real physical properties of each group of fractions, wherein the deviation values comprise:
and respectively calculating the relative deviation value of each to-be-verified physical property and the corresponding real physical property of each group of the fractions.
With reference to the first aspect, in an eleventh embodiment of the first aspect, the obtaining the to-be-verified physical property of each of the fractions according to the content of the single molecule and the single molecule included in each of the fractions includes:
the following steps were performed for each group of fractions:
obtaining various monomolecular physical properties of each monomolecular in the fraction;
and according to a preset mixing rule of the physical properties of the mixtures, obtaining the physical properties of the fraction as the physical properties to be verified of the fraction through the physical properties and the content of each single molecule.
With reference to the eleventh embodiment of the first aspect, in the twelfth embodiment of the first aspect, the obtaining individual monomolecular properties of each monomolecular in the fraction comprises:
obtaining the number of groups of each group constituting the single molecule, and obtaining a contribution value of each of the groups to physical properties;
inputting the number of groups of each group constituting the single molecule and the contribution value of each group to the physical property into a physical property calculation model trained in advance, and acquiring the physical property of the single molecule output by the physical property calculation model.
With reference to the twelfth embodiment of the first aspect, in the thirteenth embodiment of the first aspect, before the inputting the number of groups of each group constituting the single molecule and the contribution value of each group to the physical property into a pre-trained physical property calculation model, the calculation method further includes:
comparing the number of groups of each group forming the single molecule with the pre-stored molecular information of the template single molecule with known physical properties in a database; the molecular information includes: the number of groups of each group constituting a single molecule of the template;
determining whether the template single molecule identical to the single molecule is present;
if the template single molecule identical to the single molecule exists, outputting the physical property of the template single molecule as the physical property of the single molecule;
and if the template single molecule identical to the single molecule does not exist, performing the step of inputting the number of groups of each group constituting the single molecule and the contribution value of each group to the physical property into a physical property calculation model trained in advance.
With reference to the fourth or twelfth embodiment of the first aspect, in a fourteenth embodiment of the first aspect, the step of training the property calculation model includes:
constructing a physical property calculation model;
obtaining the number of groups of each group constituting a single molecule of the sample;
the physical properties of the sample single molecules are known;
inputting the number of groups of each group contained in a single molecule of the sample into the physical property calculation model;
obtaining the predicted physical property of the sample single molecule output by the physical property calculation model;
if the deviation value between the predicted physical property and the known physical property is smaller than a preset deviation threshold value, determining that the physical property calculation model converges, acquiring a contribution value corresponding to each group in the converged physical property calculation model, and storing the contribution value as the contribution value of the group to the physical property;
if the deviation value between the predicted physical property and the known physical property is equal to or greater than the deviation threshold value, the contribution value corresponding to each group in the physical property calculation model is adjusted until the physical property calculation model converges.
In a fifteenth embodiment of the first aspect, in combination with the fourteenth embodiment of the first aspect, the property calculation model determines the properties of a single molecule according to the following manner:
obtaining a product of the number of groups of each group and a value of contribution of each group to the physical property;
the physical properties of the single molecule are obtained from the sum of the products corresponding to the various groups.
For example, the building of the physical property calculation model includes:
the following physical property calculation model was established:
wherein f is the physical property of the single molecule, and n is i Number of groups of i-th group,. DELTA.f i The contribution value of the i-th group to the physical property, and a is a correlation constant.
In combination with the fourteenth embodiment of the first aspect, in the sixteenth embodiment of the first aspect, the obtaining the number of groups per group constituting a single molecule of the sample comprises:
determining a primary group, the group number of the multilevel group and the group number of the multilevel group in all groups of the single molecule of the sample;
all groups constituting a single molecule are taken as primary groups;
a plurality of groups which exist simultaneously and contribute to the common existence of the same physical property are used as a multi-stage group, and the number of the plurality of groups is used as the level of the multi-stage group.
With reference to the sixteenth embodiment of the first aspect, in the seventeenth embodiment of the first aspect, the property calculation model is established as follows:
wherein f is the physical property of the single molecule, and m is 1i Is the number of groups of the i-th group in the primary group,. DELTA.f 1i M is the value of the contribution of the i-th group in the primary group to the physical properties 2j Is the number of groups of the jth group in the secondary group,. DELTA.f 2j Is the contribution value of the jth group in the secondary group to the physical property; m is Nl Is the number of groups of the group I in the N-th group,. DELTA.f Nl Is the contribution value of the first group in the N-grade groups to physical properties; a is a correlation constant; n is a positive integer greater than or equal to 2.
In combination with the twelfth or thirteenth embodiment of the first aspect, in an eighteenth embodiment of the first aspect, the obtaining the number of groups of each group constituting the single molecule includes:
determining a primary group, the number of groups of the multilevel group and the number of groups of the multilevel group in all groups of the single molecule;
all groups constituting a single molecule are taken as primary groups;
a plurality of groups which exist simultaneously and contribute to the common existence of the same physical property are used as a multi-stage group, and the number of the plurality of groups is used as the level of the multi-stage group.
In combination with the eighteenth embodiment of the first aspect, in the nineteenth embodiment of the first aspect,
the physical properties of the single molecule include: the boiling point of a single molecule;
the method for obtaining the physical property of the single molecule output by the physical property calculation model by inputting the number of groups of each group constituting the single molecule and the contribution value of each group to the physical property into a physical property calculation model trained in advance comprises the following steps:
the boiling point of the single molecule was calculated according to the following physical property calculation model:
wherein T is the boiling point of the single molecule, SOL is the monomolecular vector converted according to the number of GROUPs of each GROUP constituting the single molecule, GROUP 11 GROUP, a first contribution vector converted from the contribution of the primary GROUP to the boiling point 12 GROUP, a second contribution vector converted from the contribution of the secondary GROUP to the boiling point 1N The N contribution value vector is obtained by converting the contribution value of the N-level group to the boiling point, Numh is the number of atoms except hydrogen atoms in a single molecule, d is a first preset constant, b is a second preset constant, and c is a third preset constant; n is a positive integer greater than or equal to 2.
With reference to the eighteenth embodiment of the first aspect, in a twentieth embodiment of the first aspect,
the physical properties of the single molecule include: the density of the single molecule;
the method for obtaining the physical property of the single molecule output by the physical property calculation model by inputting the number of groups of each group constituting the single molecule and the contribution value of each group to the physical property into a physical property calculation model trained in advance comprises the following steps:
the density of the single molecule was calculated according to the following physical property calculation model:
wherein D is the density of the single molecule, SOL is a single molecular vector converted according to the number of GROUPs of each GROUP constituting the single molecule, GROUP 21 GROUP is the vector of N +1 contribution converted from the contribution of the primary GROUP to the density 22 GROUP, the vector of N +2 contribution values converted from the contribution values of secondary GROUPs to the density 2N The vector of the 2N contribution value is obtained by converting the contribution value of the N-grade group to the density, and e is a fourth preset constant; n is a positive integer greater than or equal to 2.
With reference to the eighteenth embodiment of the first aspect, in a twenty-first embodiment of the first aspect,
the physical properties of the single molecule include: the octane number of the single molecule;
the method for obtaining the physical property of the single molecule output by the physical property calculation model by inputting the number of groups of each group constituting the single molecule and the contribution value of each group to the physical property into a physical property calculation model trained in advance comprises the following steps:
the octane number of the single molecule was calculated according to the following physical property calculation model:
X＝SOL×GROUP 31 +SOL×GROUP 32 +......+SOL×GROUP 3N +h；
wherein X is the octane number of the single molecule, SOL is a single molecular vector converted according to the number of GROUPs of each GROUP constituting the single molecule, GROUP 31 GROUP is a 2N +1 contribution vector converted from the contribution of the primary GROUP to the octane number 32 GROUP is a 2N +2 contribution vector converted from the contribution of the secondary GROUP to the octane number 3N The 3N contribution value vector is obtained by converting the contribution value of the N-grade group to the octane number; n is a positive integer greater than or equal to 2; h is a fifthA constant is preset.
In a twenty-second embodiment of the first aspect in combination with the eleventh embodiment of the first aspect, the obtaining the physical properties of the fraction from the individual monomolecular physical properties and contents of each of the single molecules according to the preset mixing rule of the physical properties of the mixture comprises:
the density of the mixture is calculated by the following calculation:
density＝∑(D i ×x i_volume )；
wherein density is the density of the mixture, D i Is the density, x, of the said single molecule of the ith species i_volume Is the volume content of the i-th said single molecule.
In a twenty-third embodiment of the first aspect in combination with the eleventh embodiment of the first aspect, the obtaining physical properties of the fraction from the individual monomolecular physical properties and contents of each of the single molecules according to the preset mixing rule for the physical properties of the mixture comprises:
calculating a cloud point contribution value for each of said single molecules based on the density and boiling point of each of said single molecules;
calculating the cloud point of the mixture based on the cloud point contributions and the amounts of all of the single molecules in the mixture.
In a twenty-fourth embodiment of the first aspect, in combination with the eleventh embodiment of the first aspect, the obtaining the physical properties of the fraction according to the preset mixing rule of the physical properties of the mixture through the individual single-molecule physical properties and contents of each single molecule includes:
calculating a pour point contribution value for each of the single molecules based on the density and molecular weight of each of the single molecules;
calculating the pour point of the mixture based on the pour point contribution and the amount of all of the single molecules in the mixture.
In a twenty-fifth embodiment of the first aspect in combination with the eleventh embodiment of the first aspect, the obtaining physical properties of the fraction from the individual monomolecular physical properties and contents of each of the single molecules according to the preset mixing rule of the physical properties of the mixture comprises:
calculating the aniline point contribution value of the single molecule according to the density and the boiling point of the single molecule;
and calculating the aniline point of the mixture according to the aniline point contribution values and the aniline point contribution values of all the single molecules in the mixture.
In a twenty-sixth embodiment of the first aspect in combination with the eleventh embodiment of the first aspect, the obtaining physical properties of the fraction from the individual monomolecular physical properties and contents of each of the single molecules according to the preset mixing rule of the physical properties of the mixture comprises:
obtaining the octane number and content of each of said single molecules in said mixture;
the octane number of the mixture is calculated by the following calculation formula:
wherein ON is the octane number of the mixture, HISQFG is a molecular set, H is a molecular set of normal paraffin, I is a molecular set of isoparaffin, S is a molecular set of cycloparaffin, Q is a molecular set of olefin, F is a molecular set of aromatic hydrocarbon, G is a molecular set of oxygen-containing compound, and upsilon is i Is the content of each molecule in the mixture; upsilon is H 、υ I 、υ S 、υ Q 、υ F 、υ G Respectively the total content of normal paraffin, the total content of isoparaffin, the total content of cyclane, the total content of olefin, the total content of aromatic hydrocarbon and the total content of oxygen-containing compound in the mixture; beta is a i A regression parameter for each molecule in the mixture; ON i An octane number for each molecule in the mixture; c H Represents the interaction coefficient of the normal alkane with other molecules; c I Representing the interaction coefficient of the isoparaffin with other molecules; c S Representing the interaction coefficient of the cycloalkanes with other molecules; c Q Representing the coefficient of interaction of the olefin with other molecules; c F Representing the interaction coefficient of the aromatic hydrocarbon with other molecules; c G Representing the interaction coefficient of the oxygen-containing compound and other molecules;
a first constant coefficient between the normal paraffin and the isoparaffin,
A first constant coefficient between n-alkane and cycloalkane,
A first constant coefficient between the normal paraffin and the olefin,
Denotes a group between normal paraffins and aromatic hydrocarbonsA constant coefficient,
A first constant coefficient between the normal alkane and the oxygen-containing compound,
A first constant coefficient between isoparaffin and cycloalkane,
A first constant coefficient between the isoparaffin and the olefin,
A first constant coefficient between isoparaffin and aromatic hydrocarbon,
A first constant coefficient between the isoparaffin and the oxygen-containing compound,
A first constant coefficient between a cycloalkane and an olefin,
A first constant coefficient between a cycloalkane and an aromatic hydrocarbon,
A first constant coefficient representing the ratio between the cycloalkane and the oxygen-containing compound,
A first constant coefficient between olefin and aromatic hydrocarbon,
A first constant coefficient between the olefin and the oxygen-containing compound,
A first constant coefficient between the aromatic hydrocarbon and the oxygen-containing compound,
A second constant coefficient between the normal paraffin and the isoparaffin,
A second constant coefficient between n-alkane and cycloalkane,
A second constant coefficient between the normal paraffin and the olefin,
A second constant coefficient between the normal paraffin and the aromatic hydrocarbon,
A second constant coefficient between the normal alkane and the oxygen-containing compound,
A second constant coefficient between isoparaffin and cycloalkane,
A second constant coefficient between the isoparaffin and the olefin,
A second constant coefficient between isoparaffin and aromatic hydrocarbon,
A second constant coefficient between the isoparaffin and the oxygen-containing compound,
A second constant coefficient between cycloalkane and olefin,
A second constant coefficient between the cycloalkane and the aromatic hydrocarbon,
A second constant coefficient representing the ratio of the number of cycloalkanes to the number of oxygen-containing compounds,
A second constant coefficient between olefin and aromatic hydrocarbon,
A second constant coefficient between the olefin and the oxygen-containing compound,
Represents a second constant coefficient between the aromatic hydrocarbon and the oxygen-containing compound; wherein the octane number comprises: research octane number and motor octane number.
In a second aspect, embodiments of the present invention provide a system for determining the molecular composition of crude oil, the system comprising:
the first processing unit is used for obtaining the to-be-verified physical properties of the corresponding fractions according to the content of the single molecules and the single molecules contained in each group of fractions; wherein the content of the single molecule and the single molecule in each group of the fractions is obtained by the molecular composition to be verified of the crude oil, and each group of the fractions is obtained by distilling the crude oil;
the second processing unit is used for adjusting the molecular composition to be verified of the crude oil according to the physical properties to be verified and the real physical properties of each group of fractions to obtain the target molecular composition of the crude oil; and the deviation value of the physical property to be verified and the real physical property of each group of fractions obtained by the crude oil consisting of the target molecules is smaller than the preset deviation value.
With reference to the second aspect, in a first embodiment of the second aspect, the first processing unit is specifically configured to obtain a molecular composition to be verified in crude oil; respectively calculating the boiling point of each single molecule to be verified; distilling and cutting the crude oil to obtain a plurality of groups of fractions, and determining the content of single molecules and single molecules contained in each group of fractions according to the boiling point and the content of each to-be-verified single molecule in the crude oil; wherein the molecular composition to be verified comprises: the crude oil contains each single molecule to be verified and the content of each single molecule to be verified.
With reference to the second aspect, in a second embodiment of the second aspect, the second processing unit is specifically configured to calculate a deviation value of the property to be verified and the actual property for each group of fractions; judging whether each deviation value is smaller than a preset deviation value; if each deviation value is smaller than a preset deviation value, taking the molecular composition to be verified as the target molecular composition; and if any deviation value is larger than or equal to a preset deviation value, adjusting the molecular composition to be verified of the crude oil, and obtaining the physical property to be verified of each group of fractions again according to the adjusted molecular composition to be verified until the deviation value of the physical property to be verified and the real physical property of each group of fractions is smaller than the preset deviation value.
With reference to the second aspect, in a third embodiment of the second aspect, the first processing unit is specifically configured to obtain individual monomolecular properties of each monomolecular in the fraction; and according to a preset mixing rule of the physical properties of each mixture, obtaining the physical properties of the fraction as the physical properties to be verified of the fraction through the physical properties and the content of each single molecule.
In a third aspect, an embodiment of the present invention provides a device for determining a crude oil molecular composition, including a processor, a communication interface, a memory, and a communication bus, where the processor, the communication interface, and the memory complete mutual communication through the communication bus;
a memory for storing a computer program;
a processor configured to implement the determination method according to any one of the embodiments of the first aspect when executing a program stored in a memory.
In a fourth aspect, an embodiment of the present invention provides a computer-readable storage medium, where one or more programs are stored, and the one or more programs are executable by one or more processors to implement the determination method described in any one of the embodiments in the first aspect.
Compared with the prior art, the technical scheme of the invention has the following advantages: according to the embodiment of the invention, the contents of the monomolecular and the monomolecular contained in each group of fractions are determined through the molecular composition to be verified of the crude oil, the physical properties to be verified of each group of fractions are obtained according to the contents of the monomolecular and the monomolecular contained in the fractions, the physical properties to be verified and the real physical properties of each group of fractions are compared, the monomolecular composition to be verified of the crude oil is adjusted, the target molecular composition of the crude oil, namely the real molecular composition, is finally obtained, the physical properties of the fractions obtained through distillation are verified, so that whether the molecular composition of the crude oil is correct or not is determined, the real molecular composition of the crude oil is determined through adjusting the molecular composition to be verified, and the economic loss caused by wrong molecular composition in the subsequent process flow is avoided.
Drawings
FIG. 1 is a schematic flow chart of a method for determining the molecular composition of crude oil according to an embodiment of the present invention;
FIG. 2 is a schematic flow chart of a method for determining the molecular composition of crude oil according to another embodiment of the present invention;
FIG. 3 is a schematic flow chart of a method for determining the molecular composition of crude oil according to another embodiment of the present invention;
FIG. 4 is a flow chart of a second method for determining the molecular composition of crude oil according to another embodiment of the present invention;
FIG. 5 is a flow chart of a method for determining the molecular composition of crude oil according to another embodiment of the present invention;
FIG. 6 is a flow chart of a method for determining the molecular composition of crude oil according to another embodiment of the present invention;
FIG. 7 is a schematic flow chart of a method for determining the molecular composition of crude oil according to another embodiment of the present invention;
FIG. 8 is a flow chart illustrating a sixth embodiment of a method for determining the molecular composition of crude oil according to the present invention;
FIG. 9 is a schematic diagram of a system for determining the molecular composition of crude oil according to yet another embodiment of the present invention;
FIG. 10 is a schematic diagram of a device for determining the molecular composition of crude oil according to another embodiment of the present invention;
FIG. 11 is a schematic structural diagram of a device for determining the molecular composition of crude oil according to another embodiment of the present invention.
Detailed Description
In order to make the objects, technical solutions and advantages of the embodiments of the present invention clearer, the technical solutions in the embodiments of the present invention will be clearly and completely described below with reference to the drawings in the embodiments of the present invention, and it is obvious that the described embodiments are some, but not all, embodiments of the present invention. All other embodiments, which can be obtained by a person skilled in the art without making any creative effort based on the embodiments in the present invention, belong to the protection scope of the present invention.
As shown in FIG. 1, the embodiment of the invention provides a method for determining the molecular composition of crude oil. Referring to fig. 1, the method includes the steps of:
s11, obtaining the to-be-verified physical properties of the corresponding fractions according to the content of the single molecules and the single molecules contained in each group of fractions; wherein the content of the monomolecular and the monomolecular contained in each group of fractions is obtained by the composition of molecules to be verified of the crude oil, and each group of fractions is obtained by distillation of the crude oil.
In this embodiment, the single molecules contained in the mixture, that is, the molecular composition of the mixture, are determined, and since the number of the single molecules contained in the fraction is large, the content of the single molecule and each single molecule contained in the fraction in this embodiment can be obtained from the molecular composition to be verified of the crude oil according to the distillation range of the fraction.
S12, adjusting the molecular composition to be verified of the crude oil according to the physical properties to be verified and the real physical properties of each group of fractions to obtain the target molecular composition of the crude oil; and the deviation value of the physical property to be verified and the real physical property of each group of fractions obtained by the crude oil consisting of the target molecules is smaller than the preset deviation value.
In this embodiment, the actual physical properties of each group of fractions may be detected by the existing equipment, then the actual physical properties are compared with the physical properties to be verified, when the two are consistent or the deviation value is smaller than the preset deviation value, it is indicated that there is no problem in the molecular composition of the crude oil to be verified, and if the two are inconsistent, it is indicated that there is a problem in the molecular composition of the crude oil to be verified, at this time, the molecular composition of the crude oil to be verified is adjusted, and S11 and S12 are performed again until the physical properties to be verified obtained through the contents of the single molecules and the single molecules included in each group of fractions obtained through the molecular composition of the crude oil to be verified are consistent or the deviation value is smaller than the preset deviation value.
As shown in fig. 2, in this embodiment, in step S11, the content of the single molecule and the single molecule contained in each group of fractions is obtained from the molecular composition to be verified of the crude oil, and the method includes the following steps:
s21, obtaining the molecular composition to be verified in the crude oil; wherein, the molecular composition to be verified comprises: the crude oil contains each single molecule to be verified and the content of each single molecule to be verified.
In this embodiment, the crude oil has many molecular species, different single molecules have different boiling points, and it is necessary to separate the crude oil by distillation at different temperatures, generally speaking, the higher the molecular weight of the single molecules in the crude oil, the more difficult the separation, in the crude oil separation process, according to the species of the oil product distilled out, the boiling points of the molecules are combined to divide distillation ranges, each distillation range corresponds to one oil product, so as to complete the separation of the crude oil, in this step, the single molecules in the crude oil and the content corresponding to each single molecule are obtained.
In this example, the molecular composition of the mixture can be determined by one or more of comprehensive two-dimensional gas chromatography, quadrupole gas chromatography-mass spectrometer detection, gas chromatography/field ionization-time-of-flight mass spectrometry detection, gas chromatography, near infrared spectroscopy, nuclear magnetic resonance spectroscopy, raman spectroscopy, fourier transform ion cyclotron resonance mass spectrometry, electrostatic field orbitrap mass spectrometry, and ion mobility mass spectrometry. Of course, the molecular composition of the mixture can also be determined in other ways, for example: the molecular composition of the mixture is determined by means of ASTM D2425, SH/T0606 and/or ASTM D8144-18.
The molecular detection method can detect the structure of molecules and obtain the types of the molecules, but because the number of the types of the molecules in the crude oil is large, although the crude oil is detected once, the molecules of the crude oil can not be detected any more when the crude oil is reused, the workload for detecting each single molecule is large, and the time is long, so that the single molecule can be constructed based on a structure-oriented lumped molecular characterization method, namely an SOL molecular characterization method, and the method utilizes 24 structure increment segments to characterize the basic structure of the complex hydrocarbon molecules. Any one petroleum molecule can be represented by a set of specific structural increment segments. The SOL method belongs to the lumped on the molecular scale, reduces the number of molecules in a practical system from millions to thousands, and greatly reduces the complexity of simulation. The characterization method can not only represent alkanes, cycloalkanes, up to complex aromatic structures containing 50 to 60 carbon atoms, but also alkenes or cycloalkenes as intermediate products or secondary reaction products, in addition to heteroatom compounds containing sulfur, nitrogen, oxygen, etc., being considered.
And S22, respectively calculating the boiling point of each single molecule to be verified.
In this embodiment, the boiling point of each kind of single molecule is calculated separately, and the boiling point of the single molecule output by the physical property calculation model can be obtained by obtaining the number of groups of each kind of group constituting the single molecule and the contribution value of each kind of group to the boiling point, and inputting the values into the physical property calculation model trained in advance, wherein the groups constituting the single molecule are 24 structure increment fragments based on the SOL molecular characterization method in the above embodiment.
And S23, distilling and cutting the crude oil to obtain a plurality of groups of fractions, and determining the content of the monomolecular and the monomolecular contained in each group of fractions according to the boiling point and the content of each monomolecular to be verified in the crude oil.
In this example, crude oil is cut according to a predetermined distillation range to obtain each group of fractions at the crude oil distillation site.
The calculation of the boiling point of the single molecule to be verified is further described below.
As shown in fig. 3, the flow of the step of calculating the boiling point of the single molecule to be verified includes:
s31, aiming at the single molecule to be verified, acquiring the number of groups of each group forming the single molecule to be verified, and acquiring the contribution value of each group to physical properties.
In this embodiment, a single molecule to be verified is constructed based on a structure-oriented lumped molecular characterization method, that is, the SOL molecular characterization method utilizes 24 structure increment segments to characterize the basic structure of a complex hydrocarbon molecule. Any one petroleum molecule can be represented by a set of specific structural increment segments. The SOL molecular characterization method belongs to the lump on the molecular scale, reduces the number of molecules in an actual system from millions to thousands, and greatly reduces the simulation complexity. The characterization method can not only represent alkanes, cycloalkanes, up to complex aromatic structures containing 50 to 60 carbon atoms, but also alkenes or cycloalkenes as intermediate products or secondary reaction products, in addition to heteroatom compounds containing sulfur, nitrogen, oxygen, etc., being considered. The molecular structure can be determined by one or more of Raman spectroscopy, quadrupole gas chromatography-mass spectrometry detection, gas chromatography/field ionization-time-of-flight mass spectrometry detection, gas chromatography, near infrared spectroscopy and nuclear magnetic resonance spectroscopy, and then the single molecule is constructed by a structure-oriented lumped molecule characterization method.
In this example, the groups each single molecule comprises were determined based on the SOL molecular characterization method; the number of groups per group in each single molecule and the contribution value of each group in the single molecule to the physical properties were determined, respectively. Since the number of physical properties of a single molecule is large, it is necessary to determine the contribution value of each group in the single molecule to each physical property.
And S32, inputting the number of groups of each group forming the monomolecular to be verified and the contribution value of each group to the physical property into a physical property calculation model trained in advance, and acquiring the physical property of the monomolecular to be verified output by the physical property calculation model.
In this example, the number of groups per group and the contribution value of each group to the physical property were input to a physical property calculation model trained in advance, and a plurality of physical properties of the single molecule output from the physical property calculation model were obtained.
As shown in fig. 4, the flow of the steps of training the physical property calculation model includes:
s41, constructing a monomolecular physical property calculation model.
In the present embodiment, the property calculation model includes: contribution of each group to physical properties. The contribution value is an adjustable value, and the contribution value is an initial value when training for the first time. Further, the physical property calculation model includes: contribution of each group to each physical property.
S42, acquiring the number of groups of each group forming a single molecule of the sample; the physical properties of the sample single molecules are known.
In the present embodiment, a training sample set is set in advance. A plurality of sample single molecule information is included in the training sample set. Sample single molecule information including, but not limited to: the number of groups of each group constituting a single molecule of the sample, and the physical properties of the single molecule of the sample.
And S43, inputting the number of groups of each group contained in a single molecule of the sample into the physical property calculation model.
And S44, obtaining the predicted physical property of the sample single molecule output by the physical property calculation model.
And S45a, if the deviation value between the predicted physical property and the known physical property is smaller than the preset deviation threshold value, determining that the physical property calculation model converges, acquiring the contribution value corresponding to each group in the converged physical property calculation model, and storing the contribution value as the contribution value of the group to the physical property.
Since there may be a plurality of types of physical properties of a single molecule, the contribution value of each group to each physical property can be obtained in a converged physical property calculation model.
For each group, storing the contribution value of the group to each physical property, so that when the physical property of a single molecule is calculated later, the contribution value of each group in the single molecule to the physical property to be known can be obtained, and the number of groups of each group in the single molecule and the contribution value of each group to the physical property to be known are used as the input of a physical property calculation model, the physical property calculation model uses the number of groups of each group in the single molecule as a model variable, and uses the contribution value of each group to the physical property to be known as a model parameter (replacing the adjustable contribution value of each group in the physical property calculation model to the physical property), and the physical property to be known is calculated.
S45b, if the deviation value between the predicted physical property and the known physical property is equal to or greater than the deviation threshold value, the contribution value corresponding to each group in the physical property calculation model is adjusted until the physical property calculation model converges.
In this embodiment, if there are a plurality of physical properties of a single sample molecule, then there are a plurality of predicted physical properties of the single sample molecule output by the physical property calculation model, and at this time, a deviation value between each predicted physical property and the corresponding known physical property is calculated, and it is determined whether or not the deviation value between each predicted physical property and the corresponding known physical property is smaller than a preset deviation value.
Two types of physical property calculation models that can be used for different physical properties are given below. It should be understood by those skilled in the art that the following two physical property calculation models are only illustrative of the present embodiment and are not intended to limit the present embodiment.
Model one: a physical property calculation model shown below was established:
wherein f is the physical property of a single molecule of the sample, and n i Number of groups of i-th group,. DELTA.f i The contribution value of the i-th group to the physical property, and a is a correlation constant.
For example: for boiling point, in the SOL-based molecular characterization method, 24 groups are all taken as primary groups; in the present embodiment, based on the above-described scheme in which one or more groups of 24 groups, N6, N5, N4, N3, me, AA, NN, RN, NO, RO, KO and the like, simultaneously exist, and contribute to the boiling point, and the contribution values of the groups to the physical properties are not uniform for different physical properties, but the contribution values of the same group to the same physical property are uniform for different molecules, the physical property calculation model is constructed, and the physical property calculation model is trained to converge, that is, the contribution value of each group to the physical property in the training model is finally obtained.
In this example, as for the groups constituting a single molecule, we can further classify into multi-stage groups. Further, primary groups and multi-order groups are determined among all groups of a single molecule; wherein all groups constituting a single molecule are taken as primary groups; by using a plurality of groups which exist simultaneously and contribute to the same physical property together as a multi-stage group and using the number of the plurality of groups as the level of the multi-stage group, we can use a plurality of groups which act on the same physical property together as the multi-stage group, specifically, for example, when N6 and N4 groups are respectively and independently present in different molecules, they will have a certain influence on the physical property, and when they are present in one molecule at the same time, the contribution value to the physical property will fluctuate on the basis of the original contribution value to the physical property. The mode of dividing the multi-stage groups can also be divided according to preset bond force intervals through chemical bond forces among the groups, different influences can be caused by different chemical bond forces aiming at different physical properties, and the multistage groups can be particularly divided according to the influences of molecular stability on the physical properties.
Model two: based on the divided multilevel groups, the following physical property calculation models can be established:
wherein f is the physical property of a single molecule of the sample, and m 1i Number of groups of the i-th group in the primary group,. DELTA.f 1i M is the value of the contribution of the i-th group in the primary group to the physical properties 2j Number of groups of jth group in the secondary group,. DELTA.f 2j Is the contribution value of the jth group in the secondary group to the physical property; m is Nl Number of groups of the first group in the N-th group,. DELTA.f Nl Is the contribution value of the first group in the N-grade groups to physical properties; a is a correlation constant; n is a positive integer greater than or equal to 2.
In addition to the general-purpose property calculation model described above, a property calculation model may be constructed for each property according to the type of the property.
For example: the boiling point of the single molecule was calculated according to the following physical property calculation model:
wherein T is the boiling point of a single molecule, SOL is the monomolecular vector converted according to the number of GROUPs of each GROUP constituting a single molecule, GROUP 11 GROUP, a first contribution vector derived from the conversion of the contribution of the primary GROUP to the boiling point 12 GROUP, a second contribution vector converted from the contribution of the secondary GROUP to the boiling point 1N The N contribution value vector is obtained by converting the contribution value of the N-level group to the boiling point, Numh is the number of atoms except hydrogen atoms in a single molecule, d is a first preset constant, b is a second preset constant, and c is a third preset constant; n is a positive integer greater than or equal to 2.
A single molecule vector converted according to the number of groups of each group constituting a single molecule, comprising: taking the number of all groups constituting a single molecule as the dimension of a single molecule vector; the number of groups per group is taken as the elemental value for the corresponding dimension in the single molecular vector.
The first contribution value vector obtained by converting the contribution values of the primary groups of the single molecule to the boiling point respectively comprises: taking the number of primary groups as the dimension of the first contribution vector; the contribution of each primary group to the boiling point is taken as the element value of the corresponding dimension in the first vector of contribution values. And a second contribution vector obtained by converting the contribution of each secondary group of the single molecule to the boiling point respectively comprises: taking the number of secondary groups as the dimension of the second contribution vector; the contribution of each secondary group to the boiling point is taken as the element value of the corresponding dimension in the second contribution vector. By analogy, the Nth contribution value vector obtained by converting the contribution values of each N-grade group of the single molecule to the boiling point respectively comprises the following components: taking the number of N-order groups as the dimensionality of the Nth contribution value vector; and taking the contribution value of each N-class group to the boiling point as the element value of the corresponding dimension in the Nth contribution value vector.
After the boiling points of the corresponding single molecules are calculated in the steps, the single molecules are used as template single molecules, and the number of groups of each group forming the single molecules and the corresponding boiling points are stored in a database.
As shown in fig. 5, before the step S32, the determining method further includes:
s51, comparing the group quantity of each group forming a single molecule with the molecular information of the template single molecule with a known boiling point pre-stored in a database; the molecular information includes: the number of groups of each type constituting a single molecule of the template.
S52, judging whether the template single molecule same as the single molecule exists.
And S53, if the template single molecule is the same as the single molecule, outputting the boiling point of the template single molecule as the boiling point of the single molecule.
S54, if the same template single molecule as the single molecule does not exist, the number of groups per group constituting the single molecule and the contribution value of each group to the boiling point are input to a physical property calculation model trained in advance.
According to the scheme, after the group number of each group forming a monomolecular is obtained, whether the structure and the boiling point of the monomolecular are stored in a database is confirmed by comparing the corresponding group numbers, and after the template monomolecular consistent with the monomolecular is confirmed, the boiling point of the monomolecular is directly output, the calculation efficiency of the monomolecular boiling point is improved, and the calculated amount is reduced.
As shown in FIG. 6, a method for determining the molecular composition of crude oil is provided in the embodiments of the present invention. Referring to fig. 6, the method includes the steps of:
s61, obtaining the molecular composition to be verified in the crude oil; wherein, the molecular composition to be verified comprises: the crude oil contains each single molecule to be verified and the content of each single molecule to be verified.
Regarding step S61, refer to the description in step S21 for details, which are not repeated herein.
And S62, respectively calculating the boiling point of each single molecule to be verified.
Regarding step S62, refer to the description in step S22 for details, which are not repeated herein.
And S63, distilling and cutting the crude oil according to the distillation range of fractions to obtain a plurality of groups of fractions.
Regarding step S53, refer to the description in step S13 for details, which are not repeated herein.
S64, regarding two groups of fractions adjacent to each other in distillation range, the fraction with higher distillation range temperature phase is used as the first fraction, and the fraction with lower distillation range temperature phase is used as the second fraction.
In this embodiment, for two adjacent groups of fractions in any two distillation ranges, not only the fraction with a lower boiling point will be distilled out at the temperature of the two groups of fractions, but also the other group of fractions with a boiling point higher than the temperature of the two groups of fractions will be distilled out by a certain amount, for example, the boiling point of water is 100 ℃, but water will also be evaporated at a temperature lower than 100 ℃.
S65, calculating the minimum value of the overlapping interval of the first fraction and the second fraction by the following formula:
T min ＝T cut ×(1-SF)；
the maximum value of the overlapping interval of the overlapping ranges of the first fraction and the second fraction is calculated by the following formula:
T max ＝T cut ×(1+SF)；
wherein, T min Is the minimum value of the overlap interval, T max Is the maximum value of the overlap interval, T cut Is the distillation cut temperature of the first fraction and the second fraction, and SF is the separation index of the first fraction and the second fraction.
And S66, obtaining the overlapping interval according to the minimum value and the maximum value.
In this embodiment, the overlapping interval of two adjacent fractions is calculated, for example, the distillation range of the first fraction is 100-150 ℃, the distillation range of the second fraction is 50-100 ℃, and the distillation division temperature is 100 ℃, the distillation range of the first fraction is 100-150 ℃, but the first fraction and the second fraction are doped to a certain extent, for example, when the distillation temperature is 70 ℃, part of the first fraction is evaporated during the distillation to obtain the second fraction, the doping is in the second fraction, the distillation amount of the first fraction is smaller at a lower temperature, and the first fraction evaporated into the second fraction is increased with the increase of the temperature . Specifically, in the past distillation process, the temperature of the second fraction when a preset amount of the first fraction appears and the temperature of the first fraction when a preset amount of the second fraction does not appear any more are recorded, a preliminary separation index is calculated based on the distillation cutting temperatures of the first fraction and the second fraction, a large number of calculation results of the preliminary separation index are obtained, and the separation index at the distillation cutting temperature is obtained on average.
In this embodiment, the step of introducing each single molecule in the overlapping interval into the content of different fractions comprises:
and calculating the content of each single molecule distilled into two groups of fractions in the overlapping interval according to each single molecule corresponding to each boiling point in the overlapping interval and the content of each single molecule.
Wherein the content of each single molecule distilled into two groups of fractions within the overlapping interval is calculated by the following formula:
wherein the content of the first and second substances,
the content of the i-th monomolecular distillation having a boiling point in the overlapping interval into the first fraction,
the content of the i-th monomolecular distillation with a boiling point in the overlapping interval into the second fraction, T i Is the boiling point of the ith single molecule, T min Is the minimum value of the overlap interval, C i Is the content of the i-th single molecule with a boiling point in the overlapping interval;
the contents of each single molecule and each single molecule in the first fraction and the second fraction after crude oil distillation cutting are obtained according to the contents of the single molecules with boiling points in the overlapped intervals.
In this embodiment, after the overlap interval is determined, the amount of each single molecule entering two adjacent groups of fractions in the overlap interval is calculated, and the determination of the content of each z molecules in different fractions is completed by constructing a model, so that the accuracy of subsequent refining is improved.
As shown in fig. 7, an embodiment of the present invention provides a method for determining a crude oil molecular composition, which is different from the method for determining a crude oil molecular composition shown in fig. 1 in that a target molecular composition of a crude oil is obtained by adjusting a molecular composition to be verified of the crude oil according to a physical property to be verified and an actual physical property of each group of fractions, and includes the following steps:
and S71, calculating deviation values of the to-be-verified physical properties and the real physical properties of each group of fractions.
In this embodiment, the method for calculating the deviation value may be a deviation value | (property-true property to be verified)/true property |, where a deviation value of 0 indicates that the true property and the property to be verified are consistent, and the larger the absolute value of the deviation value is, the larger the deviation between the true property and the property to be verified is.
And S72, judging whether each deviation value is smaller than the preset deviation value.
S73a, if each deviation value is smaller than the preset deviation value, taking the molecular composition to be verified as the target molecular composition.
In this embodiment, each fraction has a plurality of physical properties, and if the deviation value of each physical property of each fraction, which is finally calculated, is smaller than the preset deviation value, the molecular composition to be verified is determined to be the target molecular composition.
And S73b, if any deviation value is larger than or equal to the preset deviation value, adjusting the molecular composition to be verified of the crude oil, and obtaining the physical property to be verified of each group of fractions again according to the adjusted molecular composition to be verified until the deviation value of the physical property to be verified and the real physical property of each group of fractions is smaller than the preset deviation value.
In this embodiment, when any deviation value is greater than or equal to the preset deviation value, it indicates that the molecular composition to be verified of the crude oil is incorrect, and after the molecular composition to be verified is adjusted, the above steps are performed again until the finally obtained deviation value of each property to be verified and the true property of each group of fractions is smaller than the preset deviation value.
In this embodiment, the physical properties to be verified include: at least one of a boiling point, a density, an octane number, a cloud point, a pour point, and an aniline point;
in this embodiment, the calculating of the deviation value of the physical property to be verified and the true physical property for each set of fractions in step S71 includes: and respectively calculating the relative deviation value of each to-be-verified physical property of each group of the fractions and the corresponding real physical property.
As shown in fig. 8, an embodiment of the present invention provides a method for determining the molecular composition of crude oil. Compared with the determination method shown in FIG. 1, the difference is that the to-be-verified physical properties of the corresponding fractions are obtained according to the content of the single molecules and the single molecules contained in each group of fractions, and the method comprises the following steps:
the following steps are performed for each group of fractions:
and S81, obtaining the monomolecular physical properties of each monomolecular in the fraction.
In this example, the physical properties of the single molecule include, but are not limited to: density, boiling point, density, octane number. For example: the physical properties of the single molecule may further include: viscosity, solubility parameter, cetane number, unsaturation, and the like.
Each monomolecular physical property of each monomolecular in this step can be calculated by the method for calculating a monomolecular physical property provided in the above-described examples.
And S82, obtaining various physical properties of the distillate as the physical properties to be verified of the distillate according to the preset mixing rule of the physical properties of the mixture and the physical properties and the content of each single molecule.
Five ways to calculate the physical properties of the mixture are provided below, but those skilled in the art will appreciate that the following ways are only illustrative of the present embodiment and are not intended to limit the present embodiment.
In the first embodiment, when the physical property of the mixture is density, the density of the mixture is calculated by the following calculation formula:
density＝∑(D i ×x i_volume )；
wherein density is the density of the mixture, D i Density of the i-th single molecule, x i_volume Is the volume content of the i-th single molecule.
In a second aspect, calculating the physical property of the mixture when the physical property of the mixture is the cloud point comprises:
calculating the cloud point contribution value of each single molecule according to the density and the boiling point of each single molecule;
the cloud point of the mixture is calculated from the cloud point contributions and the amounts of all the single molecules in the mixture.
In a third aspect, when the physical property of the mixture is pour point, calculating the physical property of the mixture comprises:
calculating a pour point contribution value for each single molecule based on the density and molecular weight of each single molecule;
the pour point of the blend is calculated based on the pour point contribution and the amount of all the single molecules in the blend.
In a fourth aspect, when the physical property of the mixture is the aniline point, the physical property of the mixture is calculated to include:
calculating according to the density and boiling point of the single molecule to obtain the aniline point of the single molecule;
the aniline point of the mixture was calculated from the aniline points and the content of all the single molecules in the mixture.
In a fifth mode, when the physical property of the mixture is octane number, the calculation method includes:
obtaining the octane number and the content of each single molecule in the mixture;
the octane number of the mixture is calculated by the following calculation formula:
wherein ON is the octane number of the mixture, HISQFG is a molecular set, H is a molecular set of normal paraffin, I is a molecular set of isoparaffin, S is a molecular set of cycloparaffin, Q is a molecular set of olefin, F is a molecular set of aromatic hydrocarbon, G is a molecular set of oxygen-containing compound, and upsilon is i Is the content of each molecule in the mixture; upsilon is H 、υ I 、υ S 、υ Q 、υ F 、υ G Respectively the total content of normal paraffin, the total content of isoparaffin, the total content of cyclane, the total content of olefin, the total content of aromatic hydrocarbon and the total content of oxygen-containing compound in the mixture; beta is a i Regression parameters for each molecule in the mixture; ON i An octane number for each molecule in the mixture; c H Representing the interaction coefficient of the normal alkane with other molecules; c I Representing the interaction coefficient of the isoparaffin with other molecules; c S Representing the coefficient of interaction of cycloalkanes with other molecules; c Q Representing the coefficient of interaction of the olefin with other molecules; c F Representing the interaction coefficient of the aromatic hydrocarbon with other molecules; c G Representing the interaction coefficient of the oxygen-containing compound and other molecules;
a first constant coefficient between the normal paraffin and the isoparaffin,
A first constant coefficient between n-alkane and cycloalkane,
A first constant coefficient between the normal paraffin and the olefin,
A first constant coefficient between n-alkane and aromatic hydrocarbon,
A first constant coefficient between the normal alkane and the oxygen-containing compound,
A first constant coefficient between isoparaffin and cycloalkane,
A first constant coefficient between the isoparaffin and the olefin,
A first constant coefficient between isoparaffin and aromatic hydrocarbon,
A first constant coefficient between the isoparaffin and the oxygen-containing compound,
A first constant coefficient between a cycloalkane and an olefin,
A first constant coefficient between a cycloalkane and an aromatic hydrocarbon,
A first constant coefficient representing the ratio between the cycloalkane and the oxygen-containing compound,
Denotes olefinsA first constant coefficient with respect to the aromatic hydrocarbon,
A first constant coefficient between the olefin and the oxygen-containing compound,
A first constant coefficient between the aromatic hydrocarbon and the oxygen-containing compound,
A second constant coefficient between the normal paraffin and the isoparaffin,
A second constant coefficient between n-alkane and cycloalkane,
A second constant coefficient between the normal paraffin and the olefin,
A second constant coefficient between the normal paraffin and the aromatic hydrocarbon,
A second constant coefficient between the normal alkane and the oxygen-containing compound,
A second constant coefficient between isoparaffin and cycloalkane,
A second constant coefficient between the isoparaffin and the olefin,
A second constant coefficient between isoparaffin and aromatic hydrocarbon,
A second constant coefficient between the isoparaffin and the oxygen-containing compound,
A second constant coefficient between the cycloalkane and the olefin,
A second constant coefficient between the cycloalkane and the aromatic hydrocarbon,
A second constant coefficient representing the ratio of the number of cycloalkanes to the number of oxygen-containing compounds,
A second constant coefficient between olefin and aromatic hydrocarbon,
A second constant coefficient between the olefin and the oxygen-containing compound,
Represents a second constant coefficient between the aromatic hydrocarbon and the oxygen-containing compound; wherein the octane number comprises: research octane number and motor octane number.
As shown in fig. 9, an embodiment of the present invention provides a system for determining a molecular composition of crude oil, the system including: a first processing unit 11 and a second processing unit 12.
In this embodiment, the first processing unit 11 is configured to obtain the to-be-verified physical properties of the corresponding fractions according to the content of the single molecule and the single molecule included in each group of fractions; wherein the content of the monomolecular and the monomolecular contained in each group of fractions is obtained by the composition of molecules to be verified of the crude oil, and each group of fractions is obtained by distilling the crude oil;
in this embodiment, the second processing unit 12 is configured to adjust the molecular composition to be verified of the crude oil according to the physical properties to be verified and the actual physical properties of each group of fractions, so as to obtain a target molecular composition of the crude oil; and the deviation value of the physical property to be verified and the real physical property of each group of fractions obtained by the crude oil consisting of the target molecules is smaller than the preset deviation value.
In the embodiment, the first processing unit is specifically used for acquiring the composition of molecules to be verified in crude oil; respectively calculating the boiling point of each to-be-verified single molecule; distilling and cutting crude oil to obtain a plurality of groups of fractions, and determining the content of unimolecules and unimolecules contained in each group of fractions according to the boiling point and the content of each unimolecule to be verified in the crude oil; wherein, the molecular composition to be verified comprises: the crude oil contains each single molecule to be verified and the content of each single molecule to be verified.
In this embodiment, the determining system further includes: the third processing unit is used for regarding two groups of fractions adjacent to the distillation range, taking the fraction with higher distillation range temperature as the first fraction, and taking the fraction with lower distillation range temperature as the second fraction;
the minimum value of the overlapping interval of the overlapping of the distillation ranges of the first fraction and the second fraction is calculated by the following formula:
T min ＝T cut ×(1-SF)；
the maximum value of the overlapping interval of the overlapping ranges of the first fraction and the second fraction is calculated by the following formula:
T max ＝T cut ×(1+SF)；
wherein, T min Is the minimum value of the overlap interval, T max Is the maximum value of the overlap interval, T cut Is the distillation cut temperature of the first fraction and the second fraction, and SF is the separation index of the first fraction and the second fraction;
and obtaining the overlapping interval according to the minimum value and the maximum value.
In this embodiment, the third processing unit is specifically configured to calculate, according to the content of each monomolecular and each monomolecular corresponding to each boiling point in the overlapping interval, the content of each monomolecular distilled into two fractions in the overlapping interval; the contents of each single molecule and each single molecule in the first fraction and the second fraction after crude oil distillation cutting are obtained according to the contents of the single molecules with boiling points in the overlapped intervals.
Wherein the content of each single molecule distilled into two groups of fractions within the overlapping interval is calculated by the following formula:
wherein the content of the first and second substances,
the content of the i-th monomolecular distillation having a boiling point in the overlapping interval into the first fraction,
the content of the i-th monomolecular distillation with a boiling point in the overlapping interval into the second fraction, T i Is the boiling point of the i-th single molecule, T min Is the minimum value of the overlap interval, C i Is the content of the i-th single molecule with a boiling point in the overlap interval.
In this embodiment, the first processing unit is specifically configured to, for each kind of unimolecular to be verified, obtain the number of groups of each kind of group constituting the unimolecular to be verified, and obtain a contribution value of each kind of group to a boiling point; and inputting the number of groups of each group forming the monomolecular to be verified and the contribution value of each group to the boiling point into a pre-trained physical property calculation model to obtain the boiling point of the monomolecular to be verified output by the physical property calculation model.
In this embodiment, the determining system further includes: the monomolecular physical template matching unit is used for comparing the group quantity of each group forming the monomolecular to be verified with the molecular information of the template monomolecular with the known boiling point, which is prestored in the database; the molecular information includes: the number of groups of each type constituting a single molecule of the template; judging whether template single molecules identical to the single molecules to be verified exist or not; if the template monomolecular which is the same as the monomolecular to be verified exists, outputting the boiling point of the template monomolecular as the boiling point of the monomolecular to be verified; and if the template single molecule which is the same as the single molecule to be verified does not exist, inputting the number of groups of each group forming the single molecule to be verified and the contribution value of each group to the boiling point into a pre-trained physical property calculation model through the first nursing unit.
In this embodiment, the first processing unit is specifically configured to obtain the number of each level of groups constituting a single molecule to be verified; determining a first-order group, the group number of the multilevel group and the group number of the multilevel group in all groups of a single molecule to be verified; all groups constituting a single molecule are taken as primary groups; a plurality of groups which exist simultaneously and contribute to the same physical property are defined as a multi-stage group, and the number of the plurality of groups is defined as the order of the multi-stage group.
In this embodiment, the first processing unit is specifically configured to calculate the boiling point of the to-be-verified single molecule according to the following physical property calculation model:
wherein T is the boiling point of the unimolecule to be verified, SOL is the unimolecule vector, GROUP, converted according to the number of GROUPs of each GROUP constituting the unimolecule to be verified 1 GROUP, a first contribution vector derived from the conversion of the contribution of the primary GROUP to the boiling point 2 GROUP, a second contribution vector converted from the contribution of the secondary GROUP to the boiling point N The N contribution value vector is obtained by converting the contribution value of the N-level group to the boiling point, Numh is the number of atoms except for hydrogen atoms in the single molecule to be verified, d is a first preset constant, b is a second preset constant, and c is a third preset constant; n is a positive integer greater than or equal to 2.
In this embodiment, the first processing unit is specifically configured to use the number of types of radicals as the dimension of a single molecular vector; the number of groups per group is taken as the element value for the corresponding dimension in the single molecule vector.
In this embodiment, the first processing unit is specifically configured to use the number of kinds of the primary group as a dimension of the first contribution value vector; the contribution of each primary group to the boiling point is taken as the element value of the corresponding dimension in the first vector of contribution values.
In this embodiment, the first processing unit is specifically configured to use the number of the types of the secondary groups as the dimension of the second contribution value vector; the contribution of each secondary group to the boiling point is taken as the element value of the corresponding dimension in the second contribution vector.
In this embodiment, the first processing unit is specifically configured to use the number of the types of the N-th order groups as the dimension of the nth contribution value vector; and taking the contribution value of each N-class group to the boiling point as the element value of the corresponding dimension in the Nth contribution value vector.
In this embodiment, the second processing unit is specifically configured to calculate a deviation value of the physical property to be verified and the actual physical property of each group of fractions; judging whether each deviation value is smaller than a preset deviation value; if each deviation value is smaller than the preset deviation value, taking the molecular composition to be verified as a target molecular composition; and if any deviation value is larger than or equal to the preset deviation value, adjusting the molecular composition to be verified of the crude oil, and obtaining the physical properties to be verified of each group of fractions again according to the adjusted molecular composition to be verified until the deviation values of the physical properties to be verified and the real physical properties of each group of fractions are smaller than the preset deviation value.
In this example, the physical properties to be verified include: at least one of a boiling point, a density, an octane number, a cloud point, a pour point, and an aniline point.
In this embodiment, the second processing unit is specifically configured to calculate a relative deviation value between each property to be verified and a corresponding actual property of each of the fractions.
In the embodiment, the first processing unit is specifically used for acquiring various monomolecular physical properties of each monomolecular in the fraction; and according to the preset mixing rule of the physical properties of the mixtures, obtaining the physical properties of the fractions as the physical properties to be verified of the fractions through the physical properties and the content of each single molecule.
In the embodiment, the first processing unit is specifically used for acquiring various monomolecular physical properties of each monomolecular in the fraction; and according to the preset mixing rule of the physical properties of the mixtures, obtaining the physical properties of the fraction as the physical properties to be verified of the fraction through the physical properties and the content of each single molecule.
In the present embodiment, the first processing unit is specifically configured to acquire the number of groups of each group constituting a single molecule, and acquire a contribution value of each group to a physical property; inputting the number of groups of each group constituting a single molecule and the contribution value of each group to the physical property into a physical property calculation model trained in advance, and acquiring the physical property of the single molecule output by the physical property calculation model.
In this embodiment, the first processing unit is specifically configured to construct a physical property calculation model; obtaining the number of groups of each group constituting a single molecule of a sample; the physical properties of a single molecule of a sample are known; inputting the number of groups of each group contained in a single molecule of the sample into a physical property calculation model; obtaining the predicted physical property of a sample single molecule output by a physical property calculation model; if the deviation value between the predicted physical property and the known physical property is smaller than a preset deviation threshold value, judging that the physical property calculation model converges, acquiring a contribution value corresponding to each group in the converged physical property calculation model, and storing the contribution value as the contribution value of the group to the physical property; if the deviation value between the predicted physical property and the known physical property is equal to or greater than the deviation threshold value, the contribution value corresponding to each group in the physical property calculation model is adjusted until the physical property calculation model converges.
In this embodiment, the first processing unit is specifically configured to establish a physical property calculation model as follows:
wherein f is a monomolecular physical property, and n i Number of groups of i-th group,. DELTA.f i The i-th group contributes to the physical property, and a is a correlation constant.
In this embodiment, the first processing unit is specifically configured to determine a primary group, the number of groups of the multi-step group, and the number of groups of the multi-step group among all groups of a single molecule of the sample; all groups constituting a single molecule are taken as primary groups; a plurality of groups which exist simultaneously and contribute to the common existence of the same physical properties are defined as a multi-stage group, and the number of the plurality of groups is defined as the order of the multi-stage group.
In this embodiment, the first processing unit is specifically configured to establish a physical property calculation model as follows:
wherein f is a physical property of a single molecule, and m is 1i Is the number of groups of the i-th group in the primary group,. DELTA.f 1i M is the value of the contribution of the i-th group in the primary group to the physical properties 2j Is the number of groups of the jth group in the secondary group,. DELTA.f 2j Is the contribution value of the jth group in the secondary group to the physical property; m is Nl Is the number of groups of the group I in the N-th group,. DELTA.f Nl Is the contribution value of the first group in the N-grade groups to physical properties; a is a correlation constant; n is a positive integer greater than or equal to 2.
In this embodiment, the first processing unit is specifically configured to determine a primary group, a group number of the primary group, a multi-stage group, and a group number of the multi-stage group among all groups of a single molecule; all groups constituting a single molecule are taken as primary groups; a plurality of groups which exist simultaneously and contribute to the common existence of the same physical properties are defined as a multi-stage group, and the number of the plurality of groups is defined as the order of the multi-stage group.
In this embodiment, the first processing unit is specifically configured to calculate the boiling point of a single molecule according to the following physical property calculation model:
wherein T is the boiling point of a single molecule and SOL is per molecule constituting a single moleculeGROUP number conversion of seed GROUPs into a single molecular vector, GROUP 11 GROUP, a first contribution vector derived from the conversion of the contribution of the primary GROUP to the boiling point 12 GROUP, a second contribution vector converted from the contribution of the secondary GROUP to the boiling point 1N The N contribution value vector is obtained by converting the contribution value of the N-level group to the boiling point, Numh is the number of atoms except hydrogen atoms in a single molecule, d is a first preset constant, b is a second preset constant, and c is a third preset constant; n is a positive integer greater than or equal to 2.
In this embodiment, the first processing unit is specifically configured to calculate the density of a single molecule according to the following physical property calculation model:
wherein D is the density of a single molecule, SOL is a single molecular vector converted according to the number of GROUPs of each GROUP constituting a single molecule, GROUP 21 GROUP is the vector of N +1 contribution converted from the contribution of the primary GROUP to the density 22 GROUP, a vector of N +2 contribution values converted from the contribution values of the secondary GROUPs to the density 2N The vector of the 2N contribution value is obtained by converting the contribution value of the N-grade group to the density, and e is a fourth preset constant; n is a positive integer greater than or equal to 2.
In this embodiment, the first processing unit is specifically configured to calculate the octane number of a single molecule according to the following physical property calculation model:
X＝SOL×GROUP 31 +SOL×GROUP 32 +......+SOL×GROUP 3N +h；
wherein X is the octane number of a single molecule, SOL is a single molecular vector converted according to the number of GROUPs of each GROUP constituting a single molecule, GROUP 31 GROUP is a 2N +1 contribution vector converted from the contribution of the primary GROUP to the octane number 32 GROUP is a 2N +2 contribution vector converted from the contribution of the secondary GROUP to the octane number 3N According to the N-membered radical pairThe 3N contribution value vector is obtained by converting the contribution value of the octane number; n is a positive integer greater than or equal to 2; h is a fifth predetermined constant.
In this embodiment, the first processing unit is specifically configured to calculate the density of the mixture according to the following calculation formula:
density＝∑(D i ×x i_volume )；
wherein density is the density of the mixture, D i Density of the ith single molecule, x i_volume The content of the i-th single molecule.
In this embodiment, the first processing unit is specifically configured to calculate a cloud point contribution value of each single molecule according to the density and the boiling point of each single molecule; the cloud point of the mixture is calculated from the cloud point contributions and the amounts of all the single molecules in the mixture.
In this embodiment, the first processing unit is specifically configured to calculate a pour point contribution value for each single molecule based on the density and molecular weight of each single molecule; the pour point of the mixture is calculated based on the pour point contribution and the amount of all the single molecules in the mixture.
In this embodiment, the first processing unit is specifically configured to calculate an aniline point contribution value of a single molecule according to the density and boiling point of the single molecule; the aniline point of the mixture is calculated from the aniline point contributions and the amounts of all the single molecules in the mixture.
In this embodiment, the first processing unit is specifically configured to obtain an octane number and a content of each single molecule in the mixture;
the octane number of the mixture is calculated by the following calculation formula:
wherein ON is the octane number of the mixture, HISQFG is a molecular set, H is a molecular set of normal paraffin, I is a molecular set of isoparaffin, S is a molecular set of cycloparaffin, Q is a molecular set of olefin, F is a molecular set of aromatic hydrocarbon, G is a molecular set of oxygen-containing compound, upsilon i Is the content of each molecule in the mixture; v is a cell H 、υ I 、υ S 、υ Q 、υ F 、υ G Respectively the total content of normal paraffin, the total content of isoparaffin, the total content of cyclane, the total content of olefin, the total content of aromatic hydrocarbon and the total content of oxygen-containing compound in the mixture; beta is a beta i A regression parameter for each molecule in the mixture; ON i An octane number for each molecule in the mixture; c H Representing the interaction coefficient of the normal alkane with other molecules; c I Representing the interaction coefficient of the isoparaffin with other molecules; c S Representing the coefficient of interaction of cycloalkanes with other molecules; c Q Representing the coefficient of interaction of the olefin with other molecules; c F Representing the interaction coefficient of the aromatic hydrocarbon with other molecules; c G Representing the interaction coefficient of the oxygen-containing compound and other molecules;
a first constant coefficient between the normal paraffin and the isoparaffin,
A first constant coefficient between n-alkane and cycloalkane,
A first constant coefficient between the normal paraffin and the olefin,
A first constant coefficient between n-alkane and aromatic hydrocarbon,
A first constant coefficient between the normal alkane and the oxygen-containing compound,
A first constant coefficient between isoparaffin and cycloalkane,
A first constant coefficient between the isoparaffin and the olefin,
A first constant coefficient between isoparaffin and aromatic hydrocarbon,
A first constant coefficient between the isoparaffin and the oxygen-containing compound,
A first constant coefficient between a cycloalkane and an olefin,
Representing cycloalkanes and aromaticsA first constant coefficient of,
A first constant coefficient representing the ratio of the amount of the cycloalkane to the amount of the oxygen-containing compound,
A first constant coefficient between olefin and aromatic hydrocarbon,
A first constant coefficient between the olefin and the oxygen-containing compound,
A first constant coefficient between the aromatic hydrocarbon and the oxygen-containing compound,
A second constant coefficient between the normal paraffin and the isoparaffin,
A second constant coefficient between n-alkane and cycloalkane,
A second constant coefficient between the normal paraffin and the olefin,
A second constant coefficient between the normal paraffin and the aromatic hydrocarbon,
A second constant coefficient between the normal alkane and the oxygen-containing compound,
A second constant coefficient between isoparaffin and cycloalkane,
A second constant coefficient between the isoparaffin and the olefin,
A second constant coefficient between isoparaffin and aromatic hydrocarbon,
A second constant coefficient between the isoparaffin and the oxygen-containing compound,
A second constant coefficient between the cycloalkane and the olefin,
A second constant coefficient between the cycloalkane and the aromatic hydrocarbon,
A second constant coefficient representing the ratio between the cycloalkane and the oxygen-containing compound,
A second constant coefficient between olefin and aromatic hydrocarbon,
A second constant coefficient between the olefin and the oxygen-containing compound,
Represents a second constant coefficient between the aromatic hydrocarbon and the oxygen-containing compound; wherein the octane number comprises: research octane number and motor octane number.
As shown in fig. 10, an embodiment of the present invention provides a device for determining crude oil molecule composition, including a processor 1110, a communication interface 1120, a memory 1130, and a communication bus 1140, wherein the processor 1110, the communication interface 1120, and the memory 1130 complete communication with each other through the communication bus 1140;
a memory 1130 for storing computer programs;
according to the content of the single molecules and the single molecules contained in each group of fractions, obtaining the physical properties to be verified of the corresponding fractions; wherein the content of the monomolecular and the monomolecular contained in each group of fractions is obtained by the composition of molecules to be verified of the crude oil, and each group of fractions is obtained by distilling the crude oil;
according to the physical properties to be verified and the real physical properties of each group of fractions, the molecular composition to be verified of the crude oil is adjusted to obtain the target molecular composition of the crude oil; and the deviation value of the physical property to be verified and the real physical property of each group of fractions obtained by the crude oil consisting of the target molecules is smaller than the preset deviation value.
In the electronic device provided by the embodiment of the present invention, the processor 1110 determines the content of the monomolecular and the monomolecular contained in each group of fractions by executing the program stored in the memory 1130, obtains the physical property to be verified of each group of fractions according to the content of the monomolecular and the monomolecular contained in the fractions, compares the physical property to be verified with the actual physical property of each group of fractions, adjusts the monomolecular composition to be verified of the crude oil, and finally obtains the target molecular composition of the crude oil, i.e., the actual molecular composition.
As shown in fig. 11, an embodiment of the present invention provides a determination apparatus for a molecular composition of crude oil, further including: an input unit 1150, a display 1160 and a power supply 1170, wherein the processor 1110 uses a central processing unit 1111 (the central processing unit 1111 is used for implementing the steps of the method for determining the composition of crude oil molecules when the central processing unit 1111 executes the program stored in the memory 1130, and the contents of the above-mentioned "the processor 1110 is used for implementing the steps of the method for determining the composition of crude oil molecules when the processor 1130 executes the program stored in the memory" are referred to, and the repetition parts are not described again);
the memory 1130 may be a solid state memory such as a Read Only Memory (ROM), a Random Access Memory (RAM), a SIM card, or the like. There may also be a memory that holds information even when power is off, can be selectively erased, and is provided with more data, an example of which is sometimes called an EPROM or the like. The memory 1130 may also be some other type of device. The memory 1130 includes a buffer memory 1131 (sometimes referred to as a buffer). The memory 1130 may include an application/function storage portion 1132, the application/function storage portion 1132 for storing an application program and a function program or a flow for executing the operation of the determination device of the crude oil molecular composition by the central processor 1111;
the memory 1130 may further include a data storage section 1133, the data storage section 1133 being used for storing data, such as a preset distillation range, a physical property calculation model, molecular information of template single molecules with known boiling points, digital data, pictures and/or any other data used by a determination device composed of crude oil molecules; the driver storage section 1134 of the memory 1130 may include various drivers of the determination device of the crude oil molecular composition;
central processor 1111, sometimes also referred to as a controller or operational control, may include a microprocessor or other processor device and/or logic device, the central processor 1111 receiving inputs and controlling the operation of the various components of the determination device of the molecular composition of the crude oil;
the input unit 1150 provides input to the central processor 1111; the input unit 1150 is, for example, a key or a touch input device; power supply 1170 is used to provide power to the crude oil molecular composition determination device; the display 1160 is used for displaying display objects such as images and characters; the display may be, for example, an LCD display, but is not limited thereto.
The communication bus 1140 mentioned in the above electronic device may be a Peripheral Component Interconnect (PCI) bus, an Extended Industry Standard Architecture (EISA) bus, or the like. The communication bus 1140 may be divided into an address bus, a data bus, a control bus, and the like. For ease of illustration, only one thick line is shown, but this does not mean that there is only one bus or one type of bus.
The communication interface 1120 is used for communication between the electronic device and other devices.
The Memory 1130 may include a Random Access Memory (RAM) or a non-volatile Memory (non-volatile Memory), such as at least one disk Memory. Optionally, the memory 1130 may also be at least one memory device located remotely from the processor 1110.
The Processor 1110 may be a general-purpose Processor, and includes a Central Processing Unit (CPU), a Network Processor (NP), and the like; the Integrated Circuit may also be a Digital Signal Processor (DSP), an Application Specific Integrated Circuit (ASIC), a Field Programmable Gate Array (FPGA) or other Programmable logic device, a discrete Gate or transistor logic device, or a discrete hardware component.
Embodiments of the present invention provide a computer-readable storage medium, which stores one or more programs, and the one or more programs are executable by one or more processors 1110 to implement the determining method of any of the above embodiments.
In the above embodiments, the implementation may be wholly or partially realized by software, hardware, firmware, or any combination thereof. When implemented in software, may be implemented in whole or in part in the form of a computer program product. The computer program product includes one or more computer instructions. The procedures or functions according to the embodiments of the invention are all or partially generated when the computer program instructions are loaded and executed on a computer. The computer may be a general purpose computer, a special purpose computer, a network of computers, or other programmable device. The computer instructions may be stored in a computer readable storage medium or transmitted from one computer readable storage medium to another, for example, the computer instructions may be transmitted from one website, computer, server, or data center to another website, computer, server, or data center by wire (e.g., coaxial cable, fiber optic, Digital Subscriber Line (DSL)) or wirelessly (e.g., infrared, wireless, microwave, etc.). Computer-readable storage media can be any available media that can be accessed by a computer or a data storage device, such as a server, data center, etc., that includes one or more available media. The usable medium may be a magnetic medium (e.g., floppy Disk, hard Disk, magnetic tape), an optical medium (e.g., DVD), or a semiconductor medium (e.g., Solid State Disk (SSD)), among others.
Finally, it should be noted that: the above examples are only intended to illustrate the technical solution of the present invention, and not to limit it; although the present invention has been described in detail with reference to the foregoing embodiments, it will be understood by those of ordinary skill in the art that: the technical solutions described in the foregoing embodiments may still be modified, or some technical features may be equivalently replaced; and such modifications or substitutions do not depart from the spirit and scope of the corresponding technical solutions of the embodiments of the present invention.
Claims (31)
1. A method for determining the molecular composition of a crude oil, the method comprising:
according to the content of the single molecules and the single molecules contained in each group of fractions, obtaining the physical properties to be verified of the corresponding fractions; wherein the content of the single molecules and the single molecules contained in each group of the fractions is obtained by the composition of molecules to be verified of crude oil, and each group of the fractions is obtained by distilling the crude oil;
calculating deviation values of the physical properties to be verified and the real physical properties of each group of fractions; judging whether each deviation value is smaller than a preset deviation value; if each deviation value is smaller than a preset deviation value, taking the molecular composition to be verified as a target molecular composition; and if any deviation value is larger than or equal to a preset deviation value, adjusting the molecular composition to be verified of the crude oil, and obtaining the physical property to be verified of each group of fractions again according to the adjusted molecular composition to be verified until the deviation value of the physical property to be verified and the real physical property of each group of fractions is smaller than the preset deviation value.
2. The method for determining according to claim 1, wherein the content of single molecules and single molecules contained in each of said fractions is obtained from the composition of molecules to be verified of the crude oil, and comprises:
obtaining the composition of molecules to be verified in crude oil; wherein the molecular composition to be verified comprises: the content of each single molecule to be verified and each single molecule to be verified contained in the crude oil;
respectively calculating the boiling point of each single molecule to be verified;
and distilling and cutting the crude oil to obtain a plurality of groups of fractions, and determining the content of the monomolecular and the monomolecular in each group of fractions according to the boiling point and the content of each monomolecular to be verified in the crude oil.
3. The method of determining according to claim 2, further comprising:
regarding two groups of fractions with adjacent distillation ranges, the fraction with higher distillation range temperature is taken as a first fraction, and the fraction with lower distillation range temperature is taken as a second fraction;
calculating the minimum value of the overlapping interval of the overlapping of the distillation ranges of the first fraction and the second fraction by the following formula:
T min ＝T cut ×(1-SF)；
calculating the maximum value of the overlapping interval of the overlapping of the first fraction and the second fraction by the following formula:
T max ＝T cut ×(1+SF)；
wherein, T min Is the minimum value of the overlap interval, T max Is the maximum value of the overlap interval, T cut Is the distillation cut temperature of said first and second fractions, and SF is the separation index of said first and second fractions;
and obtaining the overlapping interval according to the minimum value and the maximum value.
4. The method of determining according to claim 3, further comprising:
calculating the content of each single molecule distilled into the two groups of fractions in the overlapping interval according to each single molecule corresponding to each boiling point of the overlapping interval and the content of each single molecule;
wherein the amount of each single molecule distilled into each of said two fractions within the overlap interval is calculated by the following formula:
wherein the content of the first and second substances,
is the amount of the i-th monomolecular distillation having a boiling point lying in said overlapping interval distilled into said first fraction,
the content of the i-th monomolecular distillation having a boiling point lying in said overlapping interval into said second fraction, T i Is the boiling point, T, of the i-th single molecule min Is the minimum value of the overlap interval, C i Is the content of the i-th single molecule having a boiling point in the overlapping interval;
the contents of each single molecule and each single molecule in the first fraction and the second fraction after the crude oil distillation cutting are obtained according to the contents of the single molecules with the boiling points in the overlapped intervals which are respectively distilled into the first fraction and the second fraction.
5. The method of claim 2, wherein said separately calculating the boiling point of each of said single molecules to be verified comprises:
for each kind of single molecule to be verified, acquiring the number of groups of each kind of group forming the single molecule to be verified, and acquiring the contribution value of each kind of group to the boiling point;
and inputting the number of groups of each group forming the monomolecular to be verified and the contribution value of each group to the boiling point into a pre-trained physical property calculation model, and acquiring the boiling point of the monomolecular to be verified output by the physical property calculation model.
6. The method of claim 5, wherein before inputting the number of groups of each group constituting the single molecule to be verified and the contribution value of each group to the boiling point into a pre-trained physical property calculation model, the method further comprises:
comparing the group number of each group forming the unimolecule to be verified with the pre-stored molecular information of the template unimolecule with the known boiling point in the database; the molecular information includes: the number of groups of each group constituting a single molecule of the template;
judging whether the template single molecule identical to the single molecule to be verified exists or not;
if the template monomolecular identical to the monomolecular to be verified exists, outputting the boiling point of the template monomolecular as the boiling point of the monomolecular to be verified;
and if the template single molecule which is the same as the single molecule to be verified does not exist, inputting the number of groups of each group forming the single molecule to be verified and the contribution value of each group to the boiling point into a pre-trained physical property calculation model.
7. The determination method according to claim 5 or 6, wherein the obtaining of the number of groups of each group constituting the single molecule to be verified comprises:
acquiring the number of each level of groups forming the single molecule to be verified;
determining a primary group, the group number of the multilevel group and the group number of the multilevel group in all the groups of the single molecule to be verified;
all groups constituting a single molecule are taken as primary groups;
a plurality of groups which exist simultaneously and contribute to the same physical property are defined as a multi-stage group, and the number of the plurality of groups is defined as the order of the multi-stage group.
8. The determination method according to claim 7,
inputting the number of groups of each group forming the monomolecular to be verified and the contribution value of each group to the boiling point into a pre-trained physical property calculation model, and acquiring the boiling point of the monomolecular to be verified output by the physical property calculation model, wherein the method comprises the following steps:
calculating the boiling point of the monomolecular to be verified according to the following physical property calculation model:
wherein T is the boiling point of the unimolecule to be verified, SOL is a unimolecule vector, GROUP, obtained by conversion according to the number of GROUPs of each GROUP constituting the unimolecule to be verified 1 GROUP, a first contribution vector derived from the conversion of the contribution of the primary GROUP to the boiling point 2 GROUP, a second contribution vector converted from the contribution of the secondary GROUP to the boiling point N The N contribution value vector is obtained by converting the contribution value of the N-level group to the boiling point, Numh is the number of atoms except for hydrogen atoms in the single molecule to be verified, d is a first preset constant, b is a second preset constant, and c is a third preset constant; n is a positive integer greater than or equal to 2.
9. The determination method according to claim 8,
the monomolecular vector converted according to the number of groups of each group constituting the monomolecular comprises:
taking the number of species of groups as the dimension of the single molecular vector;
taking the number of groups of each group as the element value of the corresponding dimension in the single molecular vector;
the first contribution value vector obtained by converting the contribution value of the primary group to the boiling point comprises:
taking the number of species of primary groups as the dimension of the first contribution vector;
taking the contribution value of each of the primary groups to the boiling point as the element value of the corresponding dimension in the first contribution value vector;
the second contribution vector converted according to the contribution of the secondary group to the boiling point comprises:
taking the number of species of secondary groups as the dimension of the second contribution vector;
taking the contribution value of each secondary group to the boiling point as the element value of the corresponding dimension in the second contribution value vector;
the vector of the Nth contribution value obtained by converting the contribution value of the N-grade group to the boiling point comprises:
taking the number of species of the N-th order group as the dimension of the Nth contribution value vector;
and taking the contribution value of each N-class group to the boiling point as the element value of the corresponding dimension in the Nth contribution value vector.
10. The determination method according to claim 1,
the physical properties to be verified include: at least one of a boiling point, a density, an octane number, a cloud point, a pour point, and an aniline point;
calculating deviation values of the physical properties to be verified and the real physical properties of each group of fractions, wherein the deviation values comprise:
and respectively calculating the relative deviation value of each to-be-verified physical property and the corresponding real physical property of each group of the fractions.
11. The method for determining according to claim 1, wherein said obtaining the to-be-verified physical properties of the corresponding fractions according to the content of the single molecules and the single molecules contained in each group of fractions comprises:
the following steps were performed for each group of fractions:
obtaining the monomolecular physical properties of each monomolecular in the fraction;
and according to a preset mixing rule of the physical properties of each mixture, obtaining the physical properties of the fraction as the physical properties to be verified of the fraction through the physical properties and the content of each single molecule.
12. The method of claim 11, wherein said obtaining individual monomolecular properties of each monomolecular in said fraction comprises:
obtaining the number of groups of each group constituting the single molecule, and obtaining a value of contribution of each of the groups to physical properties;
inputting the number of groups of each group constituting the single molecule and the contribution value of each group to the physical property into a physical property calculation model trained in advance, and acquiring the physical property of the single molecule output by the physical property calculation model.
13. The method of claim 12, wherein before inputting the number of groups of each group constituting the single molecule and the contribution value of each group to the physical property into a physical property calculation model trained in advance, the method further comprises:
comparing the number of groups of each group forming the single molecule with the pre-stored molecular information of the template single molecule with known physical properties in a database; the molecular information includes: the number of groups of each group constituting a single molecule of the template;
determining whether the template single molecule identical to the single molecule is present;
if the template single molecule identical to the single molecule exists, outputting the physical property of the template single molecule as the physical property of the single molecule;
and if the template single molecule identical to the single molecule does not exist, performing the step of inputting the number of groups of each group constituting the single molecule and the contribution value of each group to the physical property into a physical property calculation model trained in advance.
14. The determination method according to claim 5 or 12, wherein the step of training the property calculation model includes:
constructing a physical property calculation model;
obtaining the number of groups of each group constituting a single molecule of a sample;
the physical properties of the sample single molecules are known;
inputting the number of groups of each group contained in a single molecule of the sample into the physical property calculation model;
obtaining the predicted physical property of the sample single molecule output by the physical property calculation model;
if the deviation value between the predicted physical property and the known physical property is smaller than a preset deviation threshold value, determining that the physical property calculation model converges, acquiring a contribution value corresponding to each group in the converged physical property calculation model, and storing the contribution value as the contribution value of the group to the physical property;
if the deviation value between the predicted physical property and the known physical property is equal to or greater than the deviation threshold value, the contribution value corresponding to each group in the physical property calculation model is adjusted until the physical property calculation model converges.
15. The method of determining according to claim 14, wherein the constructing a physical property calculation model includes:
the following physical property calculation model is established:
wherein f is the physical property of the single molecule, and n is i Number of groups, Δ f, of group i i The contribution value of the i-th group to the physical property, and a is a correlation constant.
16. The method of claim 14, wherein said obtaining the number of groups per group that constitute a single molecule of the sample comprises:
determining a primary group, the group number of the multilevel group and the group number of the multilevel group in all groups of the single molecule of the sample;
all groups constituting a single molecule are taken as primary groups;
a plurality of groups which exist simultaneously and contribute to the common existence of the same physical property are used as a multi-stage group, and the number of the plurality of groups is used as the level of the multi-stage group.
17. The determination method according to claim 16, wherein the property calculation model is established as follows:
wherein f is the physical property of the single molecule, and m is 1i Is the number of groups of the i-th group in the primary group,. DELTA.f 1i M is the value of the contribution of the ith group in the primary group to the physical properties 2j Is the number of groups of the jth group in the secondary group,. DELTA.f 2j Is the contribution value of the jth group in the secondary group to the physical property; m is a unit of Nl Is the number of groups of the group I in the N-th group,. DELTA.f Nl Is the contribution value of the first group in the N-grade groups to physical properties; a is a correlation constant; n is a positive integer greater than or equal to 2.
18. The determination method according to claim 12 or 13, wherein the obtaining of the number of groups of each group constituting the single molecule comprises:
determining a primary group, the number of groups of the multilevel group and the number of groups of the multilevel group in all groups of the single molecule;
all groups constituting a single molecule are taken as primary groups;
a plurality of groups which exist simultaneously and contribute to the same physical property are defined as a multi-stage group, and the number of the plurality of groups is defined as the order of the multi-stage group.
19. The determination method according to claim 18,
the physical properties of the single molecule include: the boiling point of a single molecule;
the method for obtaining the physical property of the single molecule output by the physical property calculation model by inputting the number of groups of each group constituting the single molecule and the contribution value of each group to the physical property into a physical property calculation model trained in advance comprises the following steps:
the boiling point of the single molecule was calculated according to the following physical property calculation model:
wherein T is the boiling point of the single molecule, SOL is the monomolecular vector converted according to the number of GROUPs of each GROUP constituting the single molecule, GROUP 11 GROUP, a first contribution vector converted from the contribution of the primary GROUP to the boiling point 12 GROUP, a second contribution vector converted from the contribution of the secondary GROUP to the boiling point 1N The N contribution value vector is obtained by converting the contribution value of the N-level group to the boiling point, Numh is the number of atoms except hydrogen atoms in a single molecule, d is a first preset constant, b is a second preset constant, and c is a third preset constant; n is a positive integer greater than or equal to 2.
20. The determination method according to claim 18,
the physical properties of the single molecule include: the density of the single molecule;
the method for obtaining the physical property of the single molecule output by the physical property calculation model by inputting the number of groups of each group constituting the single molecule and the contribution value of each group to the physical property into a physical property calculation model trained in advance comprises the following steps:
the density of the single molecule was calculated according to the following physical property calculation model:
wherein D is the density of the single molecule, SOL is the single molecule vector, GROUP, converted from the number of GROUPs of each GROUP constituting the single molecule 21 GROUP is the vector of N +1 contribution converted from the contribution of the primary GROUP to the density 22 GROUP is the vector of N +2 contribution converted from the contribution of secondary GROUPs to the density 2N The contribution value vector of the 2N grade group is obtained by conversion according to the contribution value of the N grade group to the density, and e is a fourth preset constant; n is a positive integer greater than or equal to 2.
21. The determination method according to claim 18,
the physical properties of the single molecule include: the octane number of the single molecule;
the method for obtaining the physical property of the single molecule output by the physical property calculation model by inputting the number of groups of each group constituting the single molecule and the contribution value of each group to the physical property into a physical property calculation model trained in advance comprises the following steps:
the octane number of the single molecule was calculated according to the following physical property calculation model:
X＝SOL×GROUP 31 +SOL×GROUP 32 +......+SOL×GROUP 3N +h；
wherein X is the octane number of the single molecule and SOL is the amount converted from the number of groups of each group constituting the single moleculeSingle molecular vector, GROUP 31 GROUP is a 2N +1 contribution vector converted from the contribution of the primary GROUP to the octane number 32 GROUP is a 2N +2 contribution vector converted from the contribution of the secondary GROUP to the octane number 3N The 3N contribution value vector is obtained by converting the contribution value of the N-grade group to the octane number; n is a positive integer greater than or equal to 2; h is a fifth predetermined constant.
22. The method for determining according to claim 11, wherein the obtaining of the physical properties of the fraction from the individual monomolecular physical properties and contents of each monomolecular according to the preset mixing rule of the physical properties of the mixture comprises:
the density of the mixture is calculated by the following calculation:
density＝∑(D i ×x i_volume )；
wherein density is the density of the mixture, D i Is the density, x, of the said single molecule of the ith species i_volume Is the volume content of the i-th said single molecule.
23. The method of claim 11, wherein said obtaining the properties of the fraction from the individual monomolecular properties and contents of each of said single molecules according to a predetermined blending rule for the properties of the mixture comprises:
calculating a cloud point contribution value for each of said single molecules based on the density and boiling point of each of said single molecules;
calculating the cloud point of the mixture based on the cloud point contributions and the amounts of all of the single molecules in the mixture.
24. The method of claim 11, wherein said obtaining the properties of the fraction from the individual monomolecular properties and contents of each of said single molecules according to a predetermined blending rule for the properties of the mixture comprises:
calculating a pour point contribution value for each of the single molecules based on the density and molecular weight of each of the single molecules;
calculating the pour point of the blend based on the pour point contribution and the content of all of the single molecules in the blend.
25. The method of claim 11, wherein said obtaining the properties of the fraction from the individual monomolecular properties and contents of each of said single molecules according to a predetermined blending rule for the properties of the mixture comprises:
calculating the aniline point contribution value of the single molecule according to the density and the boiling point of the single molecule;
and calculating the aniline point of the mixture according to the aniline point contribution values and the aniline point contribution values of all the single molecules in the mixture.
26. The method of claim 11, wherein said obtaining the properties of the fraction from the individual monomolecular properties and contents of each of said single molecules according to a predetermined blending rule for the properties of the mixture comprises:
obtaining the octane number and content of each of said single molecules in said mixture;
the octane number of the mixture is calculated by the following calculation formula:
wherein ON is the octane number of the mixture, HISQFG is a molecular set, H is a molecular set of normal paraffin, I is a molecular set of isoparaffin, S is a molecular set of cycloparaffin, Q is a molecular set of olefin, F is a molecular set of aromatic hydrocarbon, G is a molecular set of oxygen-containing compound, and upsilon is i Is the content of each molecule in the mixture; v is a cell H 、υ I 、υ S 、υ Q 、υ F 、υ G Respectively the total content of normal paraffin, the total content of isoparaffin, the total content of cyclane, the total content of olefin, the total content of aromatic hydrocarbon and the total content of oxygen-containing compound in the mixture; beta is a i A regression parameter for each molecule in the mixture; ON i An octane number for each molecule in the mixture; c H Representing the interaction coefficient of the normal alkane with other molecules; c I Representing the interaction coefficient of the isoparaffin with other molecules; c S Representing the coefficient of interaction of cycloalkanes with other molecules; c Q Representing the coefficient of interaction of the olefin with other molecules; c F Representing the interaction coefficient of the aromatic hydrocarbon with other molecules; c G Representing the interaction coefficient of the oxygen-containing compound and other molecules;
denotes normal paraffins and iso-paraffinsA first constant coefficient between the constituent alkanes,
A first constant coefficient between n-alkane and cycloalkane,
A first constant coefficient between the normal paraffin and the olefin,
A first constant coefficient between n-alkane and aromatic hydrocarbon,
A first constant coefficient between the normal alkane and the oxygen-containing compound,
A first constant coefficient between isoparaffin and cycloalkane,
A first constant coefficient between the isoparaffin and the olefin,
A first constant coefficient between isoparaffin and aromatic hydrocarbon,
A first constant coefficient between the isoparaffin and the oxygen-containing compound,
A first constant coefficient between a cycloalkane and an olefin,
Denotes cycloalkanes and aromaticsA first constant coefficient between hydrocarbons,
A first constant coefficient representing the ratio between the cycloalkane and the oxygen-containing compound,
A first constant coefficient between olefin and aromatic hydrocarbon,
A first constant coefficient between the olefin and the oxygen-containing compound,
A first constant coefficient between the aromatic hydrocarbon and the oxygen-containing compound,
A second constant coefficient between the normal paraffin and the isoparaffin,
A second constant coefficient between n-alkane and cycloalkane,
A second constant coefficient between the normal paraffin and the olefin,
A second constant coefficient between the normal paraffin and the aromatic hydrocarbon,
A second constant coefficient between the normal alkane and the oxygen-containing compound,
Representing isoparaffins and cycloalkanesA second constant coefficient between hydrocarbons,
A second constant coefficient between the isoparaffin and the olefin,
A second constant coefficient between isoparaffin and aromatic hydrocarbon,
A second constant coefficient between the isoparaffin and the oxygen-containing compound,
A second constant coefficient between cycloalkane and olefin,
A second constant coefficient between the cycloalkane and the aromatic hydrocarbon,
A second constant coefficient representing the ratio between the cycloalkane and the oxygen-containing compound,
A second constant coefficient between olefin and aromatic hydrocarbon,
A second constant coefficient between the olefin and the oxygen-containing compound,
Represents a second constant coefficient between the aromatic hydrocarbon and the oxygen-containing compound; wherein the octane number comprises: research octane number and motor octane number.
27. A system for determining the molecular composition of crude oil, the system comprising:
the first processing unit is used for obtaining the to-be-verified physical properties of the corresponding fractions according to the content of the single molecules and the single molecules contained in each group of fractions; wherein the content of the single molecule and the single molecule in each group of the fractions is obtained by the molecular composition to be verified of the crude oil, and each group of the fractions is obtained by distilling the crude oil;
the second processing unit is used for calculating deviation values of the physical properties to be verified and the real physical properties of each group of fractions; judging whether each deviation value is smaller than a preset deviation value; if each deviation value is smaller than a preset deviation value, taking the molecular composition to be verified as a target molecular composition; and if any deviation value is larger than or equal to a preset deviation value, adjusting the molecular composition to be verified of the crude oil, and obtaining the physical property to be verified of each group of fractions again according to the adjusted molecular composition to be verified until the deviation value of the physical property to be verified and the real physical property of each group of fractions is smaller than the preset deviation value.
28. The determination system according to claim 27, wherein the first processing unit is specifically configured to obtain the composition of the molecules to be verified in the crude oil; respectively calculating the boiling point of each to-be-verified single molecule; distilling and cutting the crude oil to obtain a plurality of groups of fractions, and determining the content of single molecules and single molecules contained in each group of fractions according to the boiling point and the content of each to-be-verified single molecule in the crude oil; wherein the molecular composition to be verified comprises: the crude oil contains each single molecule to be verified and the content of each single molecule to be verified.
29. The determination system according to claim 27, wherein the first processing unit is configured to obtain the individual monomolecular property of each monomolecular molecule in the fraction; and according to a preset mixing rule of the physical properties of each mixture, obtaining the physical properties of the fraction as the physical properties to be verified of the fraction through the physical properties and the content of each single molecule.
30. The device for determining the molecular composition of crude oil is characterized by comprising a processor, a communication interface, a memory and a communication bus, wherein the processor, the communication interface and the memory are communicated with each other through the communication bus;
a memory for storing a computer program;
a processor for implementing the determination method according to any one of claims 1 to 26 when executing a program stored in a memory.
31. A computer-readable storage medium, characterized in that the computer-readable storage medium stores one or more programs which are executable by one or more processors to implement the determination method of any one of claims 1-26.
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