CN116417074A - Method, device, equipment and storage medium for calculating physical properties of mixture - Google Patents

Method, device, equipment and storage medium for calculating physical properties of mixture Download PDF

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CN116417074A
CN116417074A CN202111656094.4A CN202111656094A CN116417074A CN 116417074 A CN116417074 A CN 116417074A CN 202111656094 A CN202111656094 A CN 202111656094A CN 116417074 A CN116417074 A CN 116417074A
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王杭州
杨诗棋
纪晔
王弘历
毕治国
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Abstract

The invention relates to a method, a device, equipment and a storage medium for calculating physical properties of a mixture, wherein the method comprises the following steps: obtaining each single molecule and the content of each single molecule in the mixture; for each single molecule, judging whether the single molecule exists in a preset real molecule database: if yes, outputting physical properties of the single molecule from the real molecule database; if not, determining the physical property of the single molecule based on a preset physical property calculation model; the physical properties of the mixture are calculated by the content and physical properties of each single molecule in the mixture based on a preset mixing rule of the physical properties of the mixture. The invention can calculate the physical properties of the mixture by combining the physical properties of the real molecules and the physical properties of the lumped molecules, and preferentially select the physical properties of the real molecules, thereby obtaining more accurate physical properties of the mixture.

Description

Method, device, equipment and storage medium for calculating physical properties of mixture
Technical Field
The invention relates to the technical field of petroleum processing, in particular to a method, a device, equipment and a storage medium for calculating physical properties of a mixture.
Background
In some specific situations, it is desirable to determine the physical properties of the mixture, for example, in the case of blending gasoline, it is desirable to determine the physical properties of each fraction that is a gasoline blend stock to determine the physical properties of the gasoline blend product and to determine whether the gasoline blend product is acceptable.
In practice, each fraction as a gasoline blend stock is a mixture, and therefore, the physical properties of each mixture as a gasoline blend stock need to be calculated to obtain a qualified gasoline blend product.
Disclosure of Invention
In order to solve the problems of the prior art, at least one embodiment of the present invention provides a method, apparatus, device, and storage medium for calculating physical properties of a mixture.
In a first aspect, an embodiment of the present invention provides a method for calculating physical properties of a mixture, including:
obtaining each single molecule and the content of each single molecule in the mixture;
for each single molecule, the following steps are performed:
judging whether the single molecule exists in a preset real molecule database, wherein the real molecule database comprises physical properties of real molecules:
outputting physical properties of the single molecule from the real molecule database when the single molecule exists in the real molecule database;
when the single molecule does not exist in the real molecule database, determining the physical property of the single molecule based on a preset physical property calculation model;
the physical properties of the mixture are calculated by the content and physical properties of each single molecule in the mixture based on a preset mixing rule of the physical properties of the mixture.
In one possible implementation of the method according to the invention,
the content of each single molecule and each single molecule in the mixture is obtained by any one of inquiring a known spectrogram database, analyzing the instrument and inverting and calculating macroscopic physical property data.
In one possible implementation of the method according to the invention,
the determining the physical properties of the single molecule based on the preset physical property calculation model comprises the following steps:
converting the single molecule into a molecule of the structure-oriented lumped representation through a pre-established corresponding relation model between the name of the single molecule and the molecule of the structure-oriented lumped representation;
and determining the physical properties of the single molecule according to the molecule which is expressed in a lumped way according to the structure guidance based on a preset physical property calculation model.
In one possible implementation, determining the physical properties of the single molecule from the structure-oriented lumped representation of the molecule based on a predetermined physical property calculation model comprises:
determining the number of groups of each group constituting the single molecule according to the molecule of the structure-oriented lumped representation, and obtaining the contribution value of each group to physical properties;
inputting the number of groups of each group constituting the single molecule and the contribution value of each group to physical properties into a preset physical property calculation model, and obtaining the physical properties of the single molecule output by the preset physical property calculation model.
In one possible implementation, before the number of groups of each group that will constitute the single molecule is input into the preset physical property calculation model, the method further includes:
comparing the number of groups constituting each group of the single molecule with the molecular information of template single molecules with known physical properties prestored in a database; the molecular information includes: the number of groups of each group constituting the template single molecule;
judging whether the template single molecule which is the same as the single molecule exists or not;
outputting physical properties of the template single molecule as physical properties of the single molecule if the template single molecule identical to the single molecule exists;
if the template single molecule identical to the single molecule does not exist, a step of inputting the number of groups of each group constituting the single molecule and a contribution value of each group to physical properties into a preset physical property calculation model is performed.
In one possible implementation, the physical properties of the single molecule include: the boiling point of the single molecule;
inputting the number of groups of each group constituting the single molecule and the contribution value of each group to physical properties into a preset physical property calculation model, and obtaining the physical properties of the single molecule output by the physical property calculation model, wherein the method comprises the following steps:
Inputting the number of groups of each group constituting the single molecule and the contribution value of each group to physical properties into the following boiling point calculation model to obtain the boiling point of the single molecule:
Figure BDA0003448331440000031
wherein T is the boiling point of the single molecule, SOL is a single molecule vector converted according to the number of GROUPs constituting each GROUP of the single molecule, GROUP 11 GROUP is a first contribution vector obtained by converting the contribution value of the primary GROUP to the boiling point 12 GROUP is a second contribution vector obtained by conversion of the contribution value of the secondary GROUP to the boiling point 1N Numh is the number of atoms except hydrogen atoms in single molecules, d is a first preset constant, b is a second preset constant and c is a third preset constant; and N is a positive integer greater than or equal to 2.
In one possible implementation, the physical properties of the single molecule include: density of single molecules;
inputting the number of groups of each group constituting the single molecule and the contribution value of each group to physical properties into a preset physical property calculation model, and obtaining the physical properties of the single molecule output by the physical property calculation model, wherein the method comprises the following steps:
Inputting the number of groups of each group constituting the single molecule and the contribution value of each group to physical properties into the following density calculation model to obtain the density of the single molecule:
Figure BDA0003448331440000032
wherein D is the density of the single molecule, SOL is a single molecule vector converted from the number of GROUPs of each GROUP constituting the single molecule, GROUP 21 GROUP is the n+1-th contribution vector obtained by converting the contribution of the primary GROUP to the density 22 GROUP is an n+2-th contribution vector obtained by converting the contribution of the secondary GROUP to the density 2N The 2N contribution value vector is obtained by converting the contribution value of the N-level group to the density, and e is a fourth preset constant; and N is a positive integer greater than or equal to 2.
In one possible implementation, the physical properties of the single molecule include: octane number of single molecule;
inputting the number of groups of each group constituting the single molecule and the contribution value of each group to physical properties into a preset physical property calculation model, and obtaining the physical properties of the single molecule output by the physical property calculation model, wherein the method comprises the following steps:
inputting the number of groups of each group constituting the single molecule and the contribution value of each group to physical properties into the following octane number calculation model to obtain the octane number of the single molecule:
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 molecule vector obtained by conversion according to the number of GROUPs of each GROUP constituting the single molecule 31 GROUP is a 2N+1-th contribution vector obtained by converting the contribution value of the primary GROUP to the octane number 32 Is according to two2N+2-th contribution vector, GROUP, obtained by conversion of the contribution of the order GROUP to octane number 3N The 3N contribution value vector is obtained by converting the contribution value of the N-level group to the octane value; the N is a positive integer greater than or equal to 2; h is a fifth preset constant.
In one possible implementation, the physical property calculation model is obtained through training of the following steps:
constructing a physical property calculation training model of single molecules;
obtaining the number of groups of each group constituting a single molecule of the sample; the physical properties of the sample single molecule are known;
inputting the group number of each group contained in the sample single molecule into the physical property calculation training model;
obtaining the predicted physical property of the sample single molecule output by the physical property calculation training model;
judging whether the deviation value of the predicted physical property and the known physical property of the sample single molecule is smaller than a preset deviation threshold value or not;
if yes, judging that the physical property calculation training model converges, taking the current physical property calculation training model as a preset physical property calculation model, acquiring a contribution value corresponding to each group in the preset physical property calculation model, and storing the contribution value as a contribution value of the group to the physical property;
If not, adjusting the contribution value corresponding to each group in the physical property calculation training model, and re-executing the model training process until the physical property calculation model converges.
In one possible implementation, the obtaining the number of groups of each group constituting a single molecule of the sample includes:
determining the number of each level of groups and corresponding groups in all groups of the single molecule of the sample; wherein:
all groups constituting a single molecule are taken as primary groups;
taking N groups which are simultaneously present and contribute to the same physical property together as N-level groups, and taking the number of the N groups as the level of the N-level groups;
all groups of the sample single molecule comprise a primary group, a secondary group, a … … and an M-level group, wherein M is more than or equal to N, and N is a positive integer more than or equal to 2.
In one possible implementation manner, the building of the physical property calculation model of the single molecule includes:
building a physical property calculation training model of the following single molecules:
Figure BDA0003448331440000041
wherein f is the physical property of the sample single molecule, n i The number of groups, Δf, being the i-th group i The value of the contribution of the i-th group to the physical properties is defined as a correlation constant.
In one possible implementation manner, the building of the physical property calculation model of the single molecule includes:
The following single-molecule multiple physical property calculation training model is established:
Figure BDA0003448331440000051
wherein f is the physical property of the sample single molecule, m 1i The number of groups, Δf, being the i-th group in the primary groups 1i Is the contribution value of the ith group in the primary groups to physical properties, m 2j The number of groups, Δf, being the j-th group in the secondary groups 2j The contribution value of the j-th group in the secondary groups to physical properties; m is m Nl The number of groups, Δf, being the first group in the N-stage groups Nl The contribution value of the first group in the N-level groups to physical properties; a is a correlation constant; n is a positive integer greater than or equal to 2.
In one possible implementation manner, the calculating, based on the preset mixing rule of the physical properties of the mixture, the physical properties of the mixture through the content and physical properties of each single molecule in the mixture includes:
the density of the mixture was calculated by the following calculation formula:
density＝∑(D i ×x i _volume)；
wherein density is the density of the mixture, D i For the density of the ith said single molecule, xi_volume is the content of the ith said single molecule.
In one possible implementation manner, the calculating, based on the preset mixing rule of the physical properties of the mixture, the physical properties of the mixture through the content and physical properties of each single molecule in the mixture includes:
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 according to the cloud point contribution value and the content of all single molecules in the mixture.
In one possible implementation manner, the calculating, based on the preset mixing rule of the physical properties of the mixture, the physical properties of the mixture through the content and physical properties of each single molecule in the mixture includes:
calculating a pour point contribution value for each of said single molecules based on the density and molecular weight of each of said single molecules;
the pour point of the mixture is calculated from the pour point contribution and the content of all the individual molecules in the mixture.
In one possible implementation manner, the calculating, based on the preset mixing rule of the physical properties of the mixture, the physical properties of the mixture through the content and physical properties of each single molecule in the mixture includes:
calculating to obtain an 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 value and the aniline point contribution content of all the single molecules in the mixture.
In one possible implementation manner, the calculating, based on the preset mixing rule of the physical properties of the mixture, the physical properties of the mixture through the content and physical properties of each single molecule in the mixture includes:
Obtaining the octane number and the content of each single molecule in the mixture;
the octane number of the mixture was calculated by the following calculation formula:
Figure BDA0003448331440000061
wherein ON is the octane number, k of the mixture a For the binary interaction coefficient, k, of alkanes and cycloalkanes in the mixture b V, the binary interaction coefficient of alkane and alkene in the mixture n V, the content of the naphthenes in the mixture o V, for the olefin content of the mixture i X is the content of the ith single molecule i Is the octane number of the ith single molecule.
In one possible implementation manner, the calculating, based on the preset mixing rule of the physical properties of the mixture, the physical properties of the mixture through the content and physical properties of each single molecule in the mixture includes:
the density of the mixture was calculated by the following calculation formula:
density＝∑(D i ×x i _volume)；
wherein density is the density of the mixture, D i For the density of the ith single molecule, xi_volume is the content of the ith single molecule;
the specific gravity index of the mixture was calculated from the density of the mixture by the following calculation formula:
API＝141.5/d+131.5
wherein, API is the specific gravity index of the mixture, and d is the density of the mixture at 15.6 ℃.
In one possible implementation manner, the content of each single molecule and each single molecule in the mixture is obtained by any one of a preset spectrogram database mode, an instrument analysis mode and a macroscopic physical property data inversion calculation mode.
In a second aspect, embodiments of the present invention provide a device for calculating physical properties of a mixture, the device comprising:
an acquisition unit for acquiring each single molecule and the content of each single molecule in the mixture;
a judging unit for judging, for each single molecule, whether the single molecule exists in a preset real molecule database, wherein the real molecule database includes physical properties of real molecules;
a processing unit configured to output physical properties of the single molecule from the real molecule database when the single molecule exists in the real molecule database; determining physical properties of the single molecule based on a preset physical property calculation model when the single molecule does not exist in the real molecule database; and calculating the physical properties of the mixture by the content and physical properties of each single molecule in the mixture based on a preset mixing rule of the physical properties of the mixture.
In a third aspect, an embodiment of the present invention provides a mixture property computing device, including a processor, a communication interface, a memory, and a communication bus, where the processor, the communication interface, and the memory complete communication with each other through the communication bus;
a memory for storing a computer program;
And a processor for implementing the steps of the method for calculating physical properties of the mixture when executing the program stored in the memory.
In a fourth aspect, embodiments of the present invention provide a computer readable storage medium storing one or more programs executable by one or more processors to implement steps of the method for calculating physical properties of a mixture.
Compared with the prior art, the technical scheme of the invention has the following advantages: judging whether the single molecule exists in a preset real molecule database, and outputting the physical property of the single molecule from the real molecule database when the single molecule exists in the real molecule database; determining physical properties of the single molecule based on a preset physical property calculation model when the single molecule does not exist in the real molecule database; by calculating each single molecular physical property and content of each single molecule to obtain each physical property of the mixture, the physical property of the mixture can be calculated by combining the physical property of the real molecule and the physical property of the lumped molecule, and the physical property of the real molecule is preferentially selected, so that the physical property of the mixture is more accurate than the physical property of the lumped molecule.
Drawings
FIG. 1 is a schematic flow chart of a method for calculating physical properties of a mixture according to an embodiment of the present invention;
FIG. 2 is a flow chart of a method for calculating physical properties of a mixture according to another embodiment of the present invention;
FIG. 3 is a flow chart of a method for calculating physical properties of a mixture according to another embodiment of the present invention;
FIG. 4 is a flow chart of a method for calculating physical properties of a mixture according to another embodiment of the present invention;
FIG. 5 is a schematic diagram of a device for calculating physical properties of a mixture according to an embodiment of the present invention;
FIG. 6 is a schematic diagram of a device for calculating physical properties of a mixture according to an embodiment of the present invention.
Detailed Description
For the purpose of making the objects, technical solutions and advantages of the embodiments of the present invention more apparent, the technical solutions of the embodiments of the present invention will be clearly and completely described below with reference to the accompanying drawings in the embodiments of the present invention, and it is apparent that the described embodiments are some embodiments of the present invention, but not all embodiments of the present invention. All other embodiments, which can be made by those skilled in the art based on the embodiments of the invention without making any inventive effort, are intended to be within the scope of the invention.
As shown in fig. 1, the embodiment of the invention provides a method for calculating physical properties of a mixture. Referring to fig. 1, the method for calculating the physical properties of the mixture includes:
s11, obtaining each single molecule and the content of each single molecule in the mixture;
in this embodiment, each single molecule and the content of each single molecule in the mixture are obtained by querying any one of a known preset spectrogram database, instrument analysis and macroscopic physical property data inversion calculation.
In the embodiment of the invention, one or more instruments and analysis modes thereof used for instrument analysis can refer to descriptions in the prior art, and the used instruments can be, for example, a chromatographic analyzer, a mass spectrometer and the like.
S12, judging whether each single molecule exists in a preset real molecule database or not, wherein the real molecule database comprises physical properties of real molecules;
if yes, executing step S13;
if not, executing step S14;
in this embodiment, a preset real molecule database stores known real molecules and physical properties corresponding to the known real molecules. Whether the single molecule exists in the preset real molecule database can be judged by inputting the molecular information of the single molecule into the preset real molecule database, wherein the molecular information of the single molecule comprises at least one of the chemical name, the chemical molecular formula and the chemical structural formula of the single molecule.
S13, outputting physical properties of the single molecule from the real molecule database;
s14, determining physical properties of the single molecule based on a preset physical property calculation model;
s15, calculating the physical properties of the mixture through the content and the physical properties of each single molecule in the mixture based on a preset mixing rule of the physical properties of the mixture.
In the embodiment of the invention, the preset mixing rule is a mixing rule set according to the physical properties of the predicted mixture, and the preset mixing rule corresponds to the types and the amounts of the blend raw materials of the mixture to be used, and the corresponding mixture is obtained by mixing different blend raw materials.
In some embodiments, as shown in fig. 2, in step S14, the determining the physical property of the single molecule based on the preset physical property calculation model includes:
s21, converting the single molecule into a molecule represented by the structure-oriented lumped (Structure Oriented Lump, SOL) through a pre-established corresponding relation model between the single molecule name and the molecule represented by the structure-oriented lumped, wherein the single molecule name can be a Chinese name or an English name;
in the embodiment of the invention, the correspondence model between the names of the single molecules and the molecules represented by the structure-oriented lumped representation is a correspondence table of each real molecule and the molecules represented by the corresponding structure-oriented lumped representation, which is obtained by establishing a one-to-one correspondence between the names of each real single molecule and the molecules represented by the structure-oriented lumped representation corresponding to each real single molecule.
In this embodiment, the structure-oriented lumped molecule is represented by a structure-oriented lumped molecule characterization method, which is a SOL molecule characterization method, and uses 24 incremental segments of structures to characterize the basic structure of a complex hydrocarbon molecule. Any petroleum molecule can be expressed in terms of a specific set of structurally incremental fragments. The 24 structural increment fragments in the SOL molecule characterization method are 24 groups, the groups are a part of characteristic structures of the molecules, and each group generally performs chemical reaction as a whole. The SOL molecular characterization method belongs to the lumped 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 represent not only alkanes, cycloalkanes, up to complex aromatic structures containing 50-60 carbon atoms, but also olefins or cycloalkenes as intermediate products or secondary reaction products, and further consider heteroatom compounds containing sulfur, nitrogen, oxygen, etc. The molecular structure may be determined by one or more of raman spectroscopy, quaternary rod gas chromatography-mass spectrometer detection, gas chromatography/field ionization-time of flight mass spectrometry, gas chromatography, near infrared spectroscopy, sensor methods, nuclear magnetic resonance spectroscopy, and then the single molecule may be represented by structure-directed lumped molecular characterization methods.
S22, determining the physical property of the single molecule according to the molecule which is expressed in a lump and guided by the structure based on a preset physical property calculation model.
In some embodiments, as shown in fig. 3, in step S22, determining physical properties of the single molecule from the structure-oriented lumped representation of the molecule based on a preset physical property calculation model includes:
s31, determining the number of groups of each group constituting the single molecule according to the molecule of the structure-oriented lumped representation;
s32, acquiring the contribution value of each group to physical properties;
s33, inputting the number of groups of each group constituting the single molecule and the contribution value of each group to physical properties into a preset physical property calculation model, and obtaining the physical properties of the single molecule output by the preset physical property calculation model.
In this example, the number of groups of each group and the contribution value of each group to each physical property are input into a predetermined physical property calculation model, and a plurality of physical properties of the single molecule output from the physical property calculation model are obtained.
In some embodiments, in the step S31, determining the number of groups of each group constituting the single molecule according to the molecule of the structure-oriented lumped representation includes:
Determining the number of each level of groups and corresponding groups in all groups of the single molecule; wherein:
all groups constituting a single molecule are taken as primary groups;
taking N groups which are simultaneously present and contribute to the same physical property together as N-level groups, and taking the number of the N groups as the level of the N-level groups;
all groups of the sample single molecule comprise a primary group, a secondary group, a … … and an M-level group, wherein M is more than or equal to N, and N is a positive integer more than or equal to 2.
In some embodiments, in the step S32, obtaining a contribution value of each of the groups to the physical property includes:
and correspondingly acquiring the contribution value of each group to the physical property from the contribution value data of all groups stored in the physical property calculation model obtained through training.
In some embodiments, as shown in fig. 4, in step S14 and step S33, the physical property calculation model is trained by:
s41, constructing a single-molecule physical property calculation training model;
in this embodiment, the physical property calculation training model includes: contribution value of each group to physical properties. The contribution value is an adjustable value, the contribution value being an initial contribution value at the time of the first training.
In the embodiment of the present invention, the initial contribution value of each group to each physical property may be obtained by calculation in advance, and the physical property data of the molecules of the plurality of mixtures are obtained in advance, and the physical property of a single molecule is known to be the sum of the product of the value of each group of the single molecule and the contribution value of each group to the physical property, and based on this, regression calculation is performed, so that the magnitude of the contribution value of each group to the physical property can be obtained, and the magnitude of the contribution value of each group obtained by calculation is taken as the magnitude of the contribution value of each group to the physical property. The specific implementation process is not described here.
Further, in the physical property calculation model, the contribution value of each group to the physical property may include: contribution value of each group to each physical property.
S42, acquiring the number of groups of each group constituting a single molecule of a sample; the physical properties of the sample single molecule are known;
in this 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 sample single molecule, and the physical properties of the sample single molecule.
S43, inputting the group number of each group contained in the sample single molecule into the physical property calculation training model;
Since the physical properties of a single molecule may be plural, the contribution value of each group to each physical property can be obtained in the converged physical property calculation model.
S44, obtaining the predicted physical property of the sample single molecule output by the physical property calculation training model;
s45, judging whether the deviation value between the predicted physical property and the known physical property of the sample single molecule is smaller than a preset deviation threshold value or not:
if yes, go to step S46;
if not, go to step S47;
s46, judging that the physical property calculation training model converges, taking a current physical property calculation training model as a preset physical property calculation model, acquiring a contribution value corresponding to each group in the preset physical property calculation model, and storing the contribution value as a contribution value of the group to the physical property;
the contribution value of each group to each physical property is stored for each group, 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 obtained can be obtained, the number of groups of each group of the single molecule and the contribution value of each group to the physical property to be obtained are taken as the input of a physical property calculation model, the physical property calculation model takes the number of groups of each group of the single molecule as model variables, the contribution value of each group to the physical property to be obtained is taken as model parameters (the adjustable contribution value of each group in an alternative physical property calculation training model to the physical property), and the physical property to be obtained is calculated.
S47, adjusting the contribution value corresponding to each group in the physical property calculation training model until the physical property calculation model converges.
In this embodiment, if there are a plurality of physical properties of the sample single molecules, the predicted physical properties of the sample single molecules outputted by the physical property calculation model are also a plurality, and at this time, deviation values between each predicted physical property and the corresponding known physical property are calculated, whether the deviation values between all the predicted physical properties and the corresponding known physical properties are smaller than the preset deviation values is determined, if yes, the physical property calculation model is determined to converge, and the contribution value of each physical property corresponding to each group can be obtained from the converged physical property calculation model, and by the above-described scheme, the contribution value of each group to different physical properties can be obtained.
In some embodiments, the method further comprises: and updating the physical property calculation model. After the preset physical property calculation model is obtained, the number of groups of each group of the new sample single molecule and the corresponding initial contribution value are input into the model again, the model training is executed, and the preset physical property calculation model is updated.
Further, the obtaining the number of groups of each group constituting the sample single molecule includes:
Determining the number of each level of groups and corresponding groups in all groups of the single molecule of the sample; wherein:
all groups constituting a single molecule are taken as primary groups;
taking N groups which are simultaneously present and contribute to the same physical property together as N-level groups, and taking the number of the N groups as the level of the N-level groups;
all groups of the sample single molecule comprise a primary group, a secondary group, a … … and an M-level group, wherein M is more than or equal to N, and N is a positive integer more than or equal to 2.
Two calculation models of physical properties 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 merely illustrative of the present embodiment, and are not intended to limit the present embodiment.
Model one: a physical property calculation training model of single molecules is established as follows:
Figure BDA0003448331440000121
wherein f is the physical property of a single molecule of the sample, n i The number of groups, Δf, being the i-th group i The value of the contribution of the i-th group to the physical properties is represented by a correlation constant.
For example: for boiling point, 24 groups are all primary groups in SOL-based molecular characterization methods; in the 24 groups, one or more of the groups such as N6, N5, N4, N3, me, AA, NN, RN, NO, RO and KO can contribute to boiling point, and the contribution values of the groups to the physical property are not consistent for different physical properties, but the contribution values of the same group to the same physical property in different molecules are consistent.
In this example, for the groups constituting a single molecule, we can be further divided into a plurality of different classes of groups. Determining the number of each level of groups and corresponding groups in all groups of the single molecule of the sample; wherein:
all groups constituting a single molecule are taken as primary groups;
taking N groups which are simultaneously present and contribute to the same physical property together as N-level groups, and taking the number of the N groups as the level of the N-level groups;
all groups of the sample single molecule comprise a primary group, a secondary group, a … … and an M-level group, wherein M is more than or equal to N, and N is a positive integer more than or equal to 2.
In the embodiment of the present invention, a plurality of groups that act together with one physical property may be used as the multi-stage groups, and specifically, for example, when N6 and N4 groups are present in different molecules separately, they may have a certain influence on the physical property, and when they are present in one molecule, they may have a certain fluctuation in the contribution value to the physical property in addition to the original contribution value to the physical property. The multi-level groups can be divided by molecular bond force among the groups, the groups are divided into a plurality of different levels according to a preset bond force interval, and the levels of the groups can be specifically divided according to the influence of molecular stability on physical properties due to different molecular bond force and different influence on different physical properties.
Model two: based on the divided multi-stage groups, the following physical property calculation training model can be established:
Figure BDA0003448331440000131
wherein f is the physical property of a single molecule of the sample, m 1i The number of groups, Δf, being the i-th group in the primary groups 1i Is the contribution value of the ith group in the primary groups to physical properties, m 2j The number of groups, Δf, being the j-th group in the secondary groups 2j The contribution value of the j-th group in the secondary groups to physical properties; m is m Nl The number of groups, Δf, being the first group in the N-stage groups Nl The contribution value of the first group in the N-level 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 physical property calculation model described above, a physical property calculation model may be constructed for each physical property, depending on the type of physical property.
For example: the boiling point of the single molecule was calculated according to the following physical property calculation model:
Figure BDA0003448331440000132
wherein T is the boiling point of a single molecule, SOL is a first single molecule vector obtained by conversion according to the number of GROUPs of each GROUP constituting the single molecule, GROUP 11 For the first contribution value vector obtained by conversion of the contribution value of the primary GROUP to the boiling point 12 For a second contribution vector derived from conversion of the contribution of the secondary GROUP to boiling point 1N Numh is the number of atoms except hydrogen atoms in single molecules, 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 first single molecule vector converted from 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 of each group is taken as the element value of the corresponding dimension in the single-molecule vector.
According to a first contribution value vector obtained by converting contribution values of each primary group of single molecules to boiling points, the method comprises the following steps: taking the number of primary groups as the dimension of a first contribution value vector; and taking the contribution value of each primary group to the boiling point as the element value of the corresponding dimension in the first contribution value vector. A second contribution value vector obtained by converting contribution values of each secondary group of single molecules to boiling points respectively comprises: taking the number of the secondary groups as the dimension of the second contribution value vector; and 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. In this way, an nth contribution vector obtained by converting contribution values of each N-level group of a single molecule to boiling points respectively includes: taking the number of the N-level groups as the dimension of an N-th contribution value vector; and taking the contribution value of each N-level group to the boiling point as the element value of the corresponding dimension in the N-th contribution value vector.
As another example, the density of single molecules is calculated according to the following physical property calculation model:
Figure BDA0003448331440000141
wherein D is the density of the single molecule, SOL is a second single molecule vector obtained by conversion according to the number of GROUPs of each GROUP constituting the single molecule, GROUP 21 GROUP is the n+1-th contribution vector obtained by converting the contribution of the primary GROUP to density 22 GROUP is an n+2-th contribution value vector obtained by converting the contribution value of the secondary GROUP to density 2N The 2N contribution value vector is obtained by converting the contribution value of the N-level group to the density, and e is a fourth preset constant; n is a positive integer greater than or equal to 2.
A second single molecule vector converted from 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 of each group is taken as the element value of the corresponding dimension in the single-molecule vector.
According to the n+1 contribution value vector obtained by converting the contribution value of each primary group of single molecule to the density, the method comprises the following steps: taking the number of primary groups as the dimension of the N+1 contribution value vector; and taking the contribution value of each primary group to the density as the element value of the corresponding dimension in the N+1th contribution value vector. An n+2-th contribution value vector obtained by converting the contribution value of each secondary group of single molecules to the density comprises: taking the number of the secondary groups as the dimension of the N+2 contribution value vector; and taking the contribution value of each secondary group to the density as the element value of the corresponding dimension in the N+2 contribution value vector. In this way, the 2N-th contribution value vector obtained by converting the contribution value of each N-level group of a single molecule to the density comprises: taking the number of N-level groups as the dimension of the 2N contribution value vector; and taking the contribution value of each N-level group to the density as the element value of the corresponding dimension in the 2N-th contribution value vector.
For another example, the octane number of a single molecule is 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 a single molecule, SOL is a third single molecule vector obtained by conversion according to the number of GROUPs of each GROUP constituting the single molecule, GROUP 31 GROUP is a 2N+1-th contribution vector obtained by converting the contribution value of the primary GROUP to the octane number 32 GROUP is a 2N+2-th contribution vector obtained by converting the contribution value of the secondary GROUP to the octane number 3N The 3N contribution value vector is obtained by converting the contribution value of the N-level group to the octane value; n is a positive integer greater than or equal to 2; h is a fifth preset constant.
A third single molecule vector converted from 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 of each group is taken as the element value of the corresponding dimension in the single-molecule vector.
According to 2N+1 contribution value vector obtained by converting contribution values of each primary group of single molecule to octane value, the method comprises the following steps: taking the number of primary groups as the dimension of a 2N+1 contribution value vector; and taking the contribution value of each primary group to the octane number as the element value of the corresponding dimension in the 2N+1 contribution value vector. The 2N+2 contribution value vector obtained by converting the contribution value of each secondary group of single molecules to the octane value comprises the following components: taking the number of secondary groups as the dimension of a 2N+2 contribution value vector; and taking the contribution value of each secondary group to the octane number as the element value of the corresponding dimension in the 2N+2 contribution value vector. In this way, the 3N contribution vector obtained by converting the contribution value of each N-level group of a single molecule to the octane number comprises: taking the number of N-level groups as the dimension of a 3N contribution value vector; and taking the contribution value of each N-level group to the octane number as the element value of the corresponding dimension in the 3N-th contribution value vector.
After the physical properties of the corresponding single molecule are calculated in the above steps, the single molecule is used as a template single molecule, and the number of groups of each group constituting the single molecule and the corresponding physical properties are stored in a database.
In some embodiments, in step S32, before the number of groups of each group that will constitute the single molecule is input into a preset physical property calculation model, the method further includes:
comparing the number of groups constituting each group of the single molecule with the molecular information of template single molecules with known physical properties prestored in a database; the molecular information includes: the number of groups of each group constituting the template single molecule;
judging whether the template single molecule which is the same as the single molecule exists or not;
if yes, obtaining physical properties of the template single molecule as physical properties of the single molecule;
if not, a step of inputting the number of groups of each group constituting the single molecule and the contribution value of each group to physical properties into a preset physical property calculation model is performed.
After the number of groups of each group forming the single molecule is obtained, the structure and physical properties of the single molecule are confirmed to be stored in a database by comparing the corresponding number of groups, and after the template single molecule consistent with the single molecule is confirmed to appear, the physical properties of the single molecule are directly output, so that the calculation efficiency of the physical properties of the single molecule is improved, and the calculation amount is reduced.
Based on the above description of step S15, five ways of calculating the physical properties of the mixture by calculating the individual molecular properties and contents of each single molecule in the mixture based on the preset mixing rules of the physical properties of the mixture are provided below, but it should be understood by those skilled in the art that the following ways are merely for illustrating 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 For the density of the ith single molecule, xi_volume is the content of the ith single molecule.
In a second aspect, when the physical property of the mixture is a cloud point, calculating the physical property of the mixture includes:
calculating according to the density and boiling point of each single molecule to obtain a cloud point contribution value of each single molecule;
the cloud point of the mixture is calculated from the cloud point contribution and content of all single molecules in the mixture.
In the embodiment of the invention, the calculation can be performed based on a calculation formula in the prior art. In the embodiment of the present invention, the calculation process of the cloud point contribution value may refer to a specific implementation manner in the prior art, and may adopt a calculation formula disclosed in the prior art to calculate the cloud point of the mixture according to the cloud point contribution values and contents of all single molecules in the mixture, and the specific implementation process may not be specifically limited herein.
In a third aspect, when the physical property of the mixture is a pour point, calculating the physical property of the mixture includes:
calculating the pour point contribution value of each single molecule according to the density and the molecular weight of each single molecule;
the pour point of the mixture was calculated from the pour point contribution and content of all single molecules in the mixture.
In the embodiment of the invention, the calculation can be performed based on a calculation formula in the prior art. In the embodiment of the present invention, the calculation process of the pour point contribution value may refer to a specific implementation manner in the prior art, and may adopt a calculation formula disclosed in the prior art to calculate the pour point of the mixture according to the pour point contribution values and the content of all single molecules in the mixture, and the specific implementation process may not be specifically limited herein.
In a fourth aspect, when the physical properties of the mixture are aniline points, calculating the physical properties of the mixture includes:
calculating to obtain the aniline point contribution value of the single molecule according to the density and the boiling point of the single molecule;
the aniline point of the mixture is calculated according to the aniline point contribution value and the content of all single molecules in the mixture.
In the embodiment of the invention, the calculation can be performed based on a calculation formula in the prior art. In the embodiment of the invention, the calculation process of the aniline point contribution value can refer to a specific implementation mode in the prior art, and a calculation formula disclosed in the prior art can be adopted to calculate the aniline point of the mixture according to the aniline point contribution values and the content of all single molecules in the mixture, and the specific implementation process is not particularly limited.
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 was calculated by the following calculation formula:
Figure BDA0003448331440000171
wherein ON is the octane number, k of the mixture a Is the binary interaction coefficient, k, of alkane and cycloalkane in the mixture b Is the binary interaction coefficient of alkane and alkene in the mixture, v n In the mixture, v o V as the content of olefins in the mixture i X is the content of the ith single molecule i Is the octane number of the ith single molecule.
In a sixth aspect, when the physical property of the mixture is a specific gravity index, the calculation method includes:
the density of the mixture was calculated by the following calculation formula:
density＝∑(D i ×x i _volume)；
wherein density is the density of the mixture, D i For the density of the ith single molecule, xi_volume is the content of the ith single molecule;
the specific gravity index of the mixture was calculated from the density of the mixture by the following calculation formula:
API＝141.5/d+131.5
wherein, API is the specific gravity index of the mixture, and d is the density of the mixture at 15.6 ℃.
In the embodiment of the invention, the specific implementation manner for obtaining each single molecule and the content of each single molecule in the mixture according to the inversion calculation of macroscopic physical property data can be as follows:
Obtaining macroscopic physical properties of single molecules of the mixture;
comparing the macroscopic physical properties of the mixture with physical property data of samples in a preset molecular database, and taking the molecular composition content data of the sample with the highest physical property similarity as the initial molecular composition and content of the mixture;
determining the single molecules contained in the initial molecular composition of the mixture;
in a preset physical property calculation model, calculating the physical property of each single molecule according to the number of groups of each group contained in the single molecule and the contribution value of each group to the physical property;
calculating predicted physical properties of the mixture based on physical properties and contents of various single molecules in an initial molecular composition of the mixture;
and adjusting initial molecular composition and content data of the mixture according to the deviation between the predicted physical property and the actual physical property of the mixture, and re-predicting the physical property of the mixture by utilizing the adjusted molecular composition and content until the deviation between the predicted physical property and the macroscopic physical property of the mixture meets a preset deviation range, and obtaining grouping composition and content at the moment as the molecular composition and content of the mixture.
In the embodiment of the present invention, the manner of establishing the physical property prediction model may refer to the related description in the above embodiment, and will not be described herein.
The deviation between the predicted physical properties and the actual physical properties of the mixture can be calculated by the following method: calculating the square sum of deviation values of the predicted physical properties of the mixture and the macroscopic physical properties of the mixture, and determining the arithmetic square root of the square sum of the deviation values as the deviation value between the predicted physical properties of the mixture and the macroscopic physical properties of the mixture.
Of course, in the embodiment of the present invention, the deviation between the predicted physical properties and the actual physical properties of the mixture may be obtained by other means in the prior art, and the method is not particularly limited.
Based on the same inventive concept, as shown in fig. 5, an embodiment of the present invention provides a mixture physical property calculating apparatus including an acquisition unit 11, a judgment unit 12, and a processing unit 13.
In the present embodiment, the obtaining unit 11 is used for obtaining each single molecule and the content of each single molecule in the mixture.
In the present embodiment, the judging unit 12 is configured to judge, for each single molecule, whether the single molecule exists in a preset real molecule database, where the real molecule database includes physical properties of the real molecule.
In the present embodiment, a processing unit 13 for outputting physical properties of the single molecule from the real molecule database when the single molecule exists in the real molecule database; determining physical properties of the single molecule based on a preset physical property calculation model when the single molecule does not exist in the real molecule database; and calculating each single molecule physical property and content of each single molecule based on a preset mixing rule of the physical properties of the mixture to obtain each physical property of the mixture.
In some embodiments, the content of each single molecule and each single molecule in the mixture is obtained by querying a known spectrogram database or by instrumental analysis in the obtaining unit 11.
In some embodiments, in the determining unit 12, the molecular information of the single molecule includes at least one of a chemical name, a chemical formula, and a chemical structural formula of the single molecule.
In some embodiments, the processing unit 13 is further configured to:
converting the single molecule into a structure-oriented lumped representation of the molecule;
and determining the physical properties of the single molecule according to the molecule which is expressed in a lumped way according to the structure guidance based on a preset physical property calculation model.
In some embodiments, the processing unit 13 is further configured to:
determining the number of groups of each group constituting the single molecule according to the molecule of the structure-oriented lumped representation, and obtaining the contribution value of each group to physical properties;
inputting the number of groups of each group constituting the single molecule and the contribution value of each group to physical properties into a preset physical property calculation model, and obtaining the physical properties of the single molecule output by the physical property calculation model.
In some embodiments, the processing unit 13 is further configured to:
Comparing the number of groups constituting each group of the single molecule with the molecular information of template single molecules with known physical properties prestored in a database; the molecular information includes: the number of groups of each group constituting the template single molecule;
judging whether the template single molecule which is the same as the single molecule exists or not;
outputting physical properties of the template single molecule as physical properties of the single molecule if the template single molecule identical to the single molecule exists;
and if the template single molecule which is the same as the single molecule does not exist, carrying out the steps of inputting the number of groups of each group which form the single molecule and the contribution value of each group to physical properties into a preset physical property calculation model.
In some embodiments, the physical properties of the single molecule include: the boiling point of the single molecule;
a processing unit 13, which is further configured to:
the boiling point of the single molecule was calculated according to the following physical property calculation model:
Figure BDA0003448331440000191
wherein T is the boiling point of the single molecule, SOL is a single molecule vector converted according to the number of GROUPs constituting each GROUP of the single molecule, GROUP 11 GROUP is a first contribution vector obtained by converting the contribution value of the primary GROUP to the boiling point 12 GROUP is a second contribution vector obtained by conversion of the contribution value of the secondary GROUP to the boiling point 1N Numh is the number of atoms except hydrogen atoms in single molecules, d is a first preset constant, b is a second preset constant and c is a third preset constant; and N is a positive integer greater than or equal to 2.
In some embodiments, the physical properties of the single molecule include: density of single molecules;
a processing unit 13, which is further configured to: the density of the single molecules was calculated according to the following physical properties calculation model:
Figure BDA0003448331440000201
wherein D is the density of the single molecule, SOL is a single molecule vector converted from the number of GROUPs of each GROUP constituting the single molecule, GROUP 21 GROUP is the n+1-th contribution vector obtained by converting the contribution of the primary GROUP to the density 22 GROUP is an n+2-th contribution vector obtained by converting the contribution of the secondary GROUP to the density 2N The 2N contribution value vector is obtained by converting the contribution value of the N-level group to the density, and e is a fourth preset constant; and N is a positive integer greater than or equal to 2.
In some embodiments, the physical properties of the single molecule include: octane number of single molecule;
A processing unit 13, which is further configured to: 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 molecule vector obtained by conversion according to the number of GROUPs of each GROUP constituting the single molecule 31 GROUP is a 2N+1-th contribution vector obtained by converting the contribution value of the primary GROUP to the octane number 32 GROUP is a 2N+2-th contribution vector obtained by converting the contribution value of the secondary GROUP to the octane number 3N The 3N contribution value vector is obtained by converting the contribution value of the N-level group to the octane value; the N is a positive integer greater than or equal to 2; h is a fifth preset constant.
In some embodiments, the processing unit 13 is further configured to:
constructing a physical property calculation model of single molecules;
obtaining the number of groups of each group constituting a single molecule of the sample; the physical properties of the sample single molecule are known;
inputting the number of groups of each group contained in the sample single molecule 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, 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 a contribution value of the group to the physical property;
And if the deviation value between the predicted physical property and the known physical property is greater than or equal to the deviation threshold value, adjusting the contribution value corresponding to each group in the physical property calculation model until the physical property calculation model converges.
In some embodiments, the processing unit 13 is further configured to:
the physical property calculation model is established as follows:
Figure BDA0003448331440000202
wherein f is the physical property of the sample single molecule, n i The number of groups, Δf, being the i-th group i The value of the contribution of the i-th group to the physical properties is defined as a correlation constant.
In some embodiments, the processing unit 13 is further configured to:
determining a primary group, the number of groups of the primary group, a multi-stage group and the number of groups of the multi-stage 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 are simultaneously present and contribute to the same physical property together are used as a multi-stage group, and the number of the plurality of groups is used as a grade of the multi-stage group.
In some embodiments, the processing unit 13 is further configured to:
the physical property calculation model is established as follows:
Figure BDA0003448331440000211
wherein f is the physical property of the sample single molecule, m 1i The number of groups, Δf, being the i-th group in the primary groups 1i Is the contribution value of the ith group in the primary groups to physical properties, m 2j The number of groups, Δf, being the j-th group in the secondary groups 2j The contribution value of the j-th group in the secondary groups to physical properties; m is m Nl The number of groups, Δf, being the first group in the N-stage groups Nl The contribution value of the first group in the N-level groups to physical properties; a is a correlation constant; n is a positive integer greater than or equal to 2.
In some embodiments, the processing unit 13 is further configured to:
the density of the mixture was calculated by the following calculation formula:
density＝∑(D i ×x i _volume)；
wherein density is the density of the mixture, D i For the density of the ith said single molecule, xi_volume is the content of the ith said single molecule.
In some embodiments, the processing unit 13 is further configured to:
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 according to the cloud point contribution value and the content of all single molecules in the mixture.
In some embodiments, the processing unit 13 is further configured to:
calculating a pour point contribution value for each of said single molecules based on the density and molecular weight of each of said single molecules;
the pour point of the mixture is calculated from the pour point contribution and the content of all the individual molecules in the mixture.
In some embodiments, the processing unit 13 is further configured to:
calculating to obtain an 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 value and the aniline point contribution content of all the single molecules in the mixture.
In some embodiments, the processing unit 13 is further configured to:
obtaining the octane number and the content of each single molecule in the mixture;
the octane number of the mixture was calculated by the following calculation formula:
Figure BDA0003448331440000221
wherein ON is the octane number, k of the mixture a For the mixingBinary interaction coefficient, k, of alkane and cycloalkane in the substance b V, the binary interaction coefficient of alkane and alkene in the mixture n V, the content of the naphthenes in the mixture o V, for the olefin content of the mixture i X is the content of the ith single molecule i Is the octane number of the ith single molecule.
The implementation process of the functions and roles of each unit in the above device is specifically shown in the implementation process of the corresponding steps in the above method, and will not be described herein again.
For the device embodiments, reference is made to the description of the method embodiments for the relevant points, since they essentially correspond to the method embodiments. The apparatus embodiments described above are merely illustrative, wherein the elements illustrated as separate elements may or may not be physically separate, and the elements shown as elements may or may not be physical elements, may be located in one place, or may be distributed over a plurality of network elements. Some or all of the modules may be selected according to actual needs to achieve the purposes of the present invention. Those of ordinary skill in the art will understand and implement the present invention without undue burden.
Based on the same inventive concept, as shown in fig. 6, an embodiment of the present invention provides a mixture physical property computing device, including a processor 1110, a communication interface 1120, a memory 1130, and a communication bus 1140, where 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 a computer program;
processor 1110, when executing the program stored in memory 1130, implements the following method for calculating the physical properties of the mixture:
obtaining each single molecule and the content of each single molecule in the mixture;
for each single molecule, the following steps are performed:
judging whether the single molecule exists in a preset real molecule database, wherein the real molecule database comprises physical properties of real molecules:
outputting physical properties of the single molecule from the real molecule database when the single molecule exists in the real molecule database;
when the single molecule does not exist in the real molecule database, determining the physical property of the single molecule based on a preset physical property calculation model;
based on a preset mixing rule of the mixture physical properties, calculating the physical properties of the mixture through the physical properties and the content of each single molecule.
The communication bus 1140 may be a peripheral component interconnect standard (Peripheral Component Interconnect, PCI) bus or an extended industry standard architecture (Extended Industry Standard Architecture, EISA) bus, among others. The communication bus 1140 may be divided into an address bus, a data bus, a control bus, and the like. For ease of illustration, the figures are shown with only one bold line, but not with only one bus or one type of bus.
The communication interface 1120 is used for communication between the electronic device and other devices described above.
The memory 1130 may include random access memory (Random Access Memory, simply RAM) or may include non-volatile memory (non-volatile memory), such as at least one magnetic disk memory. Optionally, the memory 1130 may also be at least one storage device located remotely from the processor 1110.
The processor 1110 may be a general-purpose processor, including a central processing unit (Central Processing Unit, CPU for short), a network processor (Network Processor, NP for short), etc.; but also digital signal processors (Digital Signal Processing, DSP for short), application specific integrated circuits (Application Specific Integrated Circuit, ASIC for short), field-programmable gate arrays (Field-Programmable Gate Array, FPGA for short) or other programmable logic devices, discrete gate or transistor logic devices, discrete hardware components.
Based on the same inventive concept, embodiments of the present invention provide a computer-readable storage medium storing one or more programs executable by one or more processors to implement steps of a mixture physical property calculation method in any of the possible implementations described above.
Alternatively, the storage medium may be a non-transitory computer readable storage medium, which may be, for example, ROM, random Access Memory (RAM), CD-ROM, magnetic tape, floppy disk, optical data storage device, and the like.
Based on the same inventive concept, embodiments of the present invention also provide a computer program product comprising a computer program which, when executed by a processor, implements the steps of the mixture property calculation method in any of the possible implementations described above.
In the above embodiments, it may be implemented in whole or in part 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. When the computer program instructions are loaded and executed on a computer, the processes or functions in accordance with embodiments of the present invention are produced in whole or in part. The computer may be a general purpose computer, a special purpose computer, a computer network, or other programmable apparatus. The computer instructions may be stored in or transmitted from one computer-readable storage medium to another, for example, by wired (e.g., coaxial cable, fiber optic, digital Subscriber Line (DSL)), or wireless (e.g., infrared, wireless, microwave, etc.) means from one website, computer, server, or data center. Computer readable storage media can be any available media that can be accessed by a computer or data storage devices, such as servers, data centers, etc., that contain an integration of 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), etc.
Finally, it should be noted that: the above embodiments are only for illustrating the technical solution of the present invention, and are not limiting; although the 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 scheme described in the foregoing embodiments can be modified or some technical features thereof can be replaced by equivalents; such modifications and substitutions do not depart from the spirit and scope of the technical solutions of the embodiments of the present invention.

Claims (21)

1. A method for calculating physical properties of a mixture, the method comprising:
obtaining each single molecule and the content of each single molecule in the mixture;
for each single molecule, judging whether the single molecule exists in a preset real molecule database, wherein the real molecule database comprises physical properties of the real molecule:
outputting physical properties of the single molecule from the real molecule database when the single molecule exists in the real molecule database;
when the single molecule does not exist in the real molecule database, determining the physical property of the single molecule based on a preset physical property calculation model;
the physical properties of the mixture are calculated by the content and physical properties of each single molecule in the mixture based on a preset mixing rule of the physical properties of the mixture.
2. The method according to claim 1, wherein determining the physical properties of the single molecule based on a predetermined physical property calculation model comprises:
converting the single molecule into a molecule of the structure-oriented lumped representation through a pre-established corresponding relation model between the name of the single molecule and the molecule of the structure-oriented lumped representation;
and determining the physical properties of the single molecule according to the molecule which is expressed in a lumped way according to the structure guidance based on a preset physical property calculation model.
3. The method according to claim 2, wherein determining the physical properties of the single molecule from the structure-oriented lumped representation of the molecule based on a predetermined physical properties calculation model, comprises:
determining the number of groups of each group constituting the single molecule according to the molecule of the structure-oriented lumped representation, and obtaining the contribution value of each group to physical properties;
inputting the number of groups of each group constituting the single molecule and the contribution value of each group to physical properties into a preset physical property calculation model, and obtaining the physical properties of the single molecule output by the preset physical property calculation model.
4. A method according to claim 3, wherein before inputting the number of groups of each group constituting the single molecule into a preset physical property calculation model, the method further comprises:
Comparing the number of groups constituting each group of the single molecule with the molecular information of template single molecules with known physical properties prestored in a database; the molecular information includes: the number of groups of each group constituting the template single molecule;
judging whether the template single molecule which is the same as the single molecule exists or not;
outputting physical properties of the template single molecule as physical properties of the single molecule if the template single molecule identical to the single molecule exists;
if the template single molecule identical to the single molecule does not exist, a step of inputting the number of groups of each group constituting the single molecule and a contribution value of each group to physical properties into a preset physical property calculation model is performed.
5. The method of claim 4, wherein the physical properties of the single molecule comprise: boiling point;
inputting the number of groups of each group constituting the single molecule and the contribution value of each group to physical properties into a preset physical property calculation model, and obtaining the physical properties of the single molecule output by the physical property calculation model, wherein the method comprises the following steps:
inputting the number of groups of each group constituting the single molecule and the contribution value of each group to physical properties into the following boiling point calculation model to obtain the boiling point of the single molecule:
Figure FDA0003448331430000021
Wherein T is the boiling point of the single molecule, SOL is a single molecule vector converted according to the number of GROUPs constituting each GROUP of the single molecule, GROUP 11 GROUP is a first contribution vector obtained by converting the contribution value of the primary GROUP to the boiling point 12 GROUP is a second contribution vector obtained by conversion of the contribution value of the secondary GROUP to the boiling point 1N Numh is the number of atoms except hydrogen atoms in single molecules, d is a first preset constant, b is a second preset constant and c is a third preset constant; and N is a positive integer greater than or equal to 2.
6. The method of claim 4, wherein the physical properties of the single molecule comprise: density of single molecules;
inputting the number of groups of each group constituting the single molecule and the contribution value of each group to physical properties into a preset physical property calculation model, and obtaining the physical properties of the single molecule output by the physical property calculation model, wherein the method comprises the following steps:
inputting the number of groups of each group constituting the single molecule and the contribution value of each group to physical properties into the following density calculation model to obtain the density of the single molecule:
Figure FDA0003448331430000022
Wherein the method comprises the steps ofD is the density of the single molecule, SOL is a single molecule vector converted from the number of GROUPs constituting each GROUP of the single molecule, GROUP 21 GROUP is the n+1-th contribution vector obtained by converting the contribution of the primary GROUP to the density 22 GROUP is an n+2-th contribution vector obtained by converting the contribution of the secondary GROUP to the density 2N The 2N contribution value vector is obtained by converting the contribution value of the N-level group to the density, and e is a fourth preset constant; and N is a positive integer greater than or equal to 2.
7. The method of claim 4, wherein the physical properties of the single molecule comprise: octane number of single molecule;
inputting the number of groups of each group constituting the single molecule and the contribution value of each group to physical properties into a preset physical property calculation model, and obtaining the physical properties of the single molecule output by the physical property calculation model, wherein the method comprises the following steps:
inputting the number of groups of each group constituting the single molecule and the contribution value of each group to physical properties into the following octane number calculation model to obtain the octane number of the single molecule:
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 molecule vector obtained by conversion according to the number of GROUPs of each GROUP constituting the single molecule 31 GROUP is a 2N+1-th contribution vector obtained by converting the contribution value of the primary GROUP to the octane number 32 GROUP is a 2N+2-th contribution vector obtained by converting the contribution value of the secondary GROUP to the octane number 3N The 3N contribution value vector is obtained by converting the contribution value of the N-level group to the octane value; the N is a positive integer greater than or equal to 2; h is a fifth preset constant.
8. The method according to any one of claims 1 to 7, wherein the predetermined physical property calculation model is trained by:
constructing a physical property calculation training model of single molecules;
obtaining the number of groups of each group constituting a single molecule of the sample; the physical properties of the sample single molecule are known;
inputting the group number of each group contained in the sample single molecule into the physical property calculation training model;
obtaining the predicted physical property of the sample single molecule output by the physical property calculation training model;
judging whether the deviation value of the predicted physical property and the known physical property of the sample single molecule is smaller than a preset deviation threshold value or not;
if yes, judging that the physical property calculation training model converges, taking the current physical property calculation training model as a preset physical property calculation model, acquiring a contribution value corresponding to each group in the preset physical property calculation model, and storing the contribution value as a contribution value of the group to the physical property;
If not, adjusting the contribution value corresponding to each group in the physical property calculation training model, and re-executing the model training process.
9. The method according to claim 8, wherein the obtaining the number of groups of each group constituting a single molecule of the sample comprises:
determining the number of each level of groups and corresponding groups in all groups of the single molecule of the sample; wherein:
all groups constituting a single molecule are taken as primary groups;
taking N groups which are simultaneously present and contribute to the same physical property together as N-level groups, and taking the number of the N groups as the level of the N-level groups;
all groups of the sample single molecule comprise a primary group, a secondary group, a … … and an M-level group, wherein M is more than or equal to N, and N is a positive integer more than or equal to 2.
10. The method of claim 9, wherein the constructing a physical property calculation model of a single molecule comprises:
building a physical property calculation training model of the following single molecules:
Figure FDA0003448331430000041
wherein f is the physical property of the sample single molecule, n i The number of groups, Δf, being the i-th group i The value of the contribution of the i-th group to the physical properties is defined as a correlation constant.
11. The method of claim 9, wherein the constructing a physical property calculation model of a single molecule comprises:
the following single-molecule multiple physical property calculation training model is established:
Figure FDA0003448331430000042
wherein f is the physical property of the sample single molecule, m 1i The number of groups, Δf, being the i-th group in the primary groups 1i Is the contribution value of the ith group in the primary groups to physical properties, m 2j The number of groups, Δf, being the j-th group in the secondary groups 2j The contribution value of the j-th group in the secondary groups to physical properties; m is m Nl The number of groups, Δf, being the first group in the N-stage groups Nl The contribution value of the first group in the N-level groups to physical properties; a is a correlation constant; n is a positive integer greater than or equal to 2.
12. The method according to claim 9, wherein the calculating the physical properties of the mixture from the content and physical properties of each single molecule in the mixture based on the preset mixing rule of the physical properties of the mixture comprises:
the density of the mixture was calculated by the following calculation formula:
density＝∑(D i ×x i _volume)；
wherein the method comprises the steps ofDensity is the density of the mixture, D i For the density of the ith said single molecule, xi_volume is the content of the ith said single molecule.
13. The method according to claim 1, wherein the calculating the physical properties of the mixture from the content and physical properties of each single molecule in the mixture based on the preset mixing rule of the physical properties of the mixture 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 according to the cloud point contribution value and the content of all single molecules in the mixture.
14. The method according to claim 1, wherein the calculating the physical properties of the mixture from the content and physical properties of each single molecule in the mixture based on the preset mixing rule of the physical properties of the mixture comprises:
calculating a pour point contribution value for each of said single molecules based on the density and molecular weight of each of said single molecules;
the pour point of the mixture is calculated from the pour point contribution and the content of all the individual molecules in the mixture.
15. The method according to claim 1, wherein the calculating the physical properties of the mixture from the content and physical properties of each single molecule in the mixture based on the preset mixing rule of the physical properties of the mixture comprises:
calculating to obtain an 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 value and the aniline point contribution content of all the single molecules in the mixture.
16. The method according to claim 1, wherein the calculating the physical properties of the mixture from the content and physical properties of each single molecule in the mixture based on the preset mixing rule of the physical properties of the mixture comprises:
obtaining the octane number and the content of each single molecule in the mixture;
the octane number of the mixture was calculated by the following calculation formula:
Figure FDA0003448331430000051
wherein ON is the octane number, k of the mixture a For the binary interaction coefficient, k, of alkanes and cycloalkanes in the mixture b V, the binary interaction coefficient of alkane and alkene in the mixture n V, the content of the naphthenes in the mixture o V, for the olefin content of the mixture i X is the content of the ith single molecule i Is the octane number of the ith single molecule.
17. The method according to claim 1, wherein the calculating the physical properties of the mixture from the content and physical properties of each single molecule in the mixture based on the preset mixing rule of the physical properties of the mixture comprises:
the density of the mixture was calculated by the following calculation formula:
density＝∑(D i ×x i _volume)；
wherein density is the density of the mixture, D i For the density of the ith single molecule, xi_volume is the content of the ith single molecule;
The specific gravity index of the mixture was calculated from the density of the mixture by the following calculation formula:
API＝141.5/d+131.5
wherein, API is the specific gravity index of the mixture, and d is the density of the mixture at 15.6 ℃.
18. The method of claim 1, wherein the content of each single molecule and each single molecule in the mixture is obtained by any one of a query preset spectrogram database mode, an instrument analysis mode and a macroscopic property data inversion calculation mode.
19. A device for calculating physical properties of a mixture, the device comprising:
an acquisition unit for acquiring each single molecule and the content of each single molecule in the mixture;
a judging unit for judging, for each single molecule, whether the single molecule exists in a preset real molecule database, wherein the real molecule database includes physical properties of real molecules;
a processing unit configured to output physical properties of the single molecule from the real molecule database when the single molecule exists in the real molecule database; determining physical properties of the single molecule based on a preset physical property calculation model when the single molecule does not exist in the real molecule database; and calculating the physical properties of the mixture by the content and physical properties of each single molecule in the mixture based on a preset mixing rule of the physical properties of the mixture.
20. The mixture physical property computing device 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 steps of the method for calculating physical properties of a mixture according to any one of claims 1 to 18 when executing a program stored in a memory.
21. A computer-readable storage medium, wherein the computer-readable storage medium stores one or more programs executable by one or more processors to implement the steps of the method for calculating physical properties of a mixture as claimed in any one of claims 1 to 18.
CN202111656094.4A 2021-12-31 2021-12-31 Method, device, equipment and storage medium for calculating physical properties of mixture Pending CN116417074A (en)

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