CN116434865A - Method, device, equipment, storage medium and application for determining characteristic molecules of lubricating oil products - Google Patents
Method, device, equipment, storage medium and application for determining characteristic molecules of lubricating oil products Download PDFInfo
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Abstract
The invention relates to a method, a device, equipment, a storage medium and application for determining characteristic molecules of a lubricating oil product, wherein the method comprises the following steps: obtaining each single molecule in the lubricating oil raw material; for each single molecule, the following steps are performed: determining various physical properties of the single molecule based on a pre-trained physical property calculation model; calculating the structural characteristic value of each single molecule according to the physical properties of the single molecule and the physical property index requirements of lubricating oil products; and selecting the characteristic molecules of the lubricating oil product from the various single molecules according to the sizes of the structural characteristic values of the various single molecules. The invention can determine the structural characteristics of suitable molecules of different lubricating oil products by utilizing a physical property calculation model, so that the processing and research and development directions are clear for the production process of the target lubricating oil products, and the production process optimization can be performed by combining the application of the lubricating oil production process model, thereby better solving the operation optimization problem of the lubricating oil production device.
Description
Technical Field
The invention relates to the technical field of petroleum processing, in particular to a method, a device, equipment, a storage medium and application for determining characteristic molecules of a lubricating oil product.
Background
The enrichment of the molecular composition with different structures in different products can obviously influence the physical indexes of the products.
In practical application, each lubricating oil product has physical property index requirements, and how to obtain the lubricating oil product meeting the physical property index requirements by optimizing the lubricating oil production process and optimizing the operation of a lubricating oil production device becomes a problem to be solved urgently.
Disclosure of Invention
In order to solve the problems of the prior art, at least one embodiment of the invention provides a method, a device, equipment, a storage medium and an application for determining characteristic molecules of a lubricating oil product.
In a first aspect, embodiments of the present invention provide a method for determining a characteristic molecule of a lubricating oil product, comprising:
obtaining each single molecule in the lubricating oil raw material;
for each single molecule, the following steps are performed:
determining various physical properties of the single molecule based on a pre-trained physical property calculation model;
calculating the structural characteristic value of each single molecule according to the physical properties of the single molecule and the physical property index requirements of lubricating oil products;
and selecting the characteristic molecules of the lubricating oil product from the various single molecules according to the sizes of the structural characteristic values of the various single molecules.
In one possible implementation manner, the calculating the structural characteristic value of each single molecule according to the physical properties of the single molecule and the physical property index requirement of the lubricating oil product comprises the following steps:
obtaining the weight of each appointed physical property of the lubricating oil product;
the structural characteristic value of the single molecule is calculated according to the weight of each appointed physical property of the lubricating oil product, the physical property index requirement of the lubricating oil product and various physical properties of the single molecule.
In one possible implementation, the structural feature value of each single molecule is calculated from the weight of the specified physical property of the lubricating oil product, the physical property index requirement of the lubricating oil product, and the various physical properties of the single molecule based on the following expression:
F＝Σ((P i －Q i )×a i )
wherein F is the structural characteristic value of each single molecule, P i Q is the value of the i-th physical property of the single molecule i A, requiring the ith physical property index of the lubricating oil product i The weight of the i-th physical property of the lubricating oil product.
In one possible implementation manner, the selecting the lubricating oil product characteristic molecules from the various single molecules according to the magnitude of the structural characteristic values of the various single molecules includes:
sequencing the single molecules according to the sequence from small to large of the structural characteristic values of the single molecules;
Outputting the single molecules with the preset number in the front order as the characteristic molecules of the lubricating oil product.
In one possible implementation, the lube oil feedstock is at least one of straight run wax oil, coker wax oil, catalytic slurry oil, hydrocracked tail oil, and lube oil hydrotreater product.
In one possible implementation, each single molecule in the lubricating oil feedstock is obtained by querying a pre-built database of wax oil molecules.
In one possible implementation manner, the wax oil molecular database comprises macroscopic physical properties and molecular composition of at least one of straight-run wax oil, coker wax oil, catalytic slurry oil, hydrocracking tail oil and lubricating oil hydrogenation device products, wherein the molecular composition is obtained by adopting a structure-oriented lumped method.
In one possible implementation, the determining the various physical properties of the single molecule based on a pre-trained physical property calculation model includes:
determining the number of groups of each group constituting the single molecule;
acquiring 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 physical property calculation model trained in advance, and obtaining the physical properties of the single molecule output by the physical property calculation model.
In one possible implementation, the obtaining the number of groups of each group constituting a single molecule 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;
m groups which are simultaneously present and contribute to the same physical property are taken as M-class groups, and the number of the M groups is taken as the class of the M-class groups;
all groups of the single molecule comprise a primary group, a secondary group, a … … and an N-level group, wherein N is more than or equal to M, and M is a positive integer more than or equal to 2.
In one possible implementation, before the number of groups of each group that will constitute the single molecule and the contribution value of each of the groups to the physical property are input into the pre-trained 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;
and if the template single molecule which is the same as the single molecule does not exist, performing 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 pre-trained physical property calculation model.
In one possible implementation, the physical property calculation model includes a physical property calculation model built based on a structure-oriented lumped method.
In one possible implementation manner, the physical property calculation model is obtained by training based on a structure-oriented lumped method through 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 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, judging that the physical property calculation training model converges, taking the converged physical property calculation training model as a physical property calculation model, acquiring a contribution value corresponding to each group in the converged physical property calculation training model, and storing the contribution value as a contribution value of the group to the physical property;
and if not, adjusting the contribution value corresponding to each group in the physical property calculation training model, and re-executing the model training step 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;
m groups which are simultaneously present and contribute to the same physical property are taken as M-class groups, and the number of the M groups is taken as the class of the M-class groups;
all groups of the sample single molecule comprise a primary group, a secondary group, a … … and an N-level group, wherein N is more than or equal to M, and M is a positive integer more than or equal to 2.
In a second aspect, embodiments of the present invention provide a lubricating oil product characteristic molecule determining apparatus, the apparatus comprising:
An acquisition unit for acquiring each single molecule in the lubricating oil raw material;
a calculation unit for determining, for each single molecule, various physical properties of the single molecule based on a physical property calculation model trained in advance; calculating the structural characteristic value of each single molecule according to the physical properties of the single molecule and the physical property index requirements of lubricating oil products;
and a selection unit for selecting the characteristic molecules of the lubricating oil product from the various single molecules according to the sizes of the structural characteristic values of the various single molecules.
In a third aspect, the present invention provides an application of the above method for determining characteristic molecules of a lubricating oil product in a method for producing a lubricating oil.
In a fourth aspect, embodiments of the present invention provide a method for producing a lubricant, using the lubricant product characteristic molecules determined by the lubricant product characteristic molecule determining method described above.
In a fifth aspect, an embodiment of the present invention provides a device for determining a characteristic molecule of a lubricating oil product, 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 the processor is used for realizing the steps of the method for determining the characteristic molecules of the lubricating oil product when executing the program stored in the memory.
In a sixth 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 the steps of the above-described method for determining a characteristic molecule of a lubricating oil product.
Compared with the prior art, the technical scheme of the invention has the following advantages:
according to the embodiment of the invention, each single molecule in the lubricating oil raw material is obtained; for each single molecule, the following steps are performed: determining various physical properties of the single molecule based on a pre-trained physical property calculation model; calculating the structural characteristic value of each single molecule according to the physical properties of the single molecule and the physical property index requirements of lubricating oil products; and selecting the characteristic molecules of the lubricating oil product from the various single molecules according to the sizes of the structural characteristic values of the various single molecules. The method for determining the characteristic molecules of the lubricating oil products can determine the structural characteristics of the suitable molecules of different lubricating oil products by using a physical property calculation model, so that the method is clear in processing and research and development directions for the production process of the target lubricating oil products, and can also be combined with the application of the lubricating oil production process model to optimize the production process, thereby better solving the problem of operation optimization of a lubricating oil production device.
Drawings
FIG. 1 is a schematic flow chart of a method for determining characteristic molecules of a lubricating oil product according to an embodiment of the present invention;
FIG. 2 is a schematic flow chart of a method for determining characteristic molecules of a lubricating oil product according to another embodiment of the present invention;
FIG. 3 is a schematic flow chart of a method for determining characteristic molecules of a lubricating oil product according to another embodiment of the present invention;
FIG. 4 is a schematic flow chart of a method for determining characteristic molecules of a lubricating oil product according to another embodiment of the present invention;
FIG. 5 is a schematic structural diagram of a device for determining characteristic molecules of a lubricating oil product according to an embodiment of the present invention;
FIG. 6 is a schematic structural diagram of a device for determining characteristic molecules of a lubricating oil product 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 determining characteristic molecules of a lubricating oil product. Referring to FIG. 1, the method for determining characteristic molecules of a lubricating oil product comprises the following steps:
s11, obtaining each single molecule in the lubricating oil raw material;
in this embodiment, the lubricating oil raw material is at least one of straight-run wax oil, coker wax oil, catalytic slurry oil, hydrocracking tail oil and a lubricating oil hydrogenation device product, and each single molecule in the lubricating oil raw material is obtained by querying a pre-constructed wax oil molecule database, where the wax oil molecule database includes macroscopic physical properties and molecular composition of at least one of straight-run wax oil, coker wax oil, catalytic slurry oil, hydrocracking tail oil and lubricating oil hydrogenation device product (rubber filling oil, transformer oil, etc.).
In this embodiment, the molecular composition of the lubricating oil raw material is relatively complex, and in order to improve the processing efficiency of data, the molecular structure of the lubricating oil raw material may be determined by one or more of raman spectroscopy, four-stage rod gas chromatography-mass spectrometer detection, gas chromatography/field ionization-time of flight mass spectrometry, gas chromatography, near infrared spectroscopy, sensor method, and nuclear magnetic resonance spectroscopy, and after the molecules in the raw material are detected by the above method, single molecules in the molecular composition may be characterized based on a structure-oriented lumped (Structure Oriented Lump, SOL) molecular characterization method. The SOL molecular characterization method can utilize 24 structure increment fragments to characterize the basic structure of the complex hydrocarbon molecules. 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 to 60 carbon atoms, but also olefins or cycloalkenes as intermediate products or secondary reaction products, and in addition, heteroatom compounds containing sulfur, nitrogen, oxygen, etc. are also considered.
S12, for each single molecule, determining various physical properties of the single molecule based on a physical property calculation model trained in advance;
s13, calculating the structural characteristic value of the single molecule according to the physical properties of the single molecule and the physical property index requirements of lubricating oil products;
in the embodiment of the invention, the physical property index of the lubricating oil product can comprise at least one physical property data index of viscosity, viscosity index, condensation point, density, distillation range, flash point and sulfur content.
S14, selecting the characteristic molecules of the lubricating oil product from various single molecules according to the sizes of the structural characteristic values of the various single molecules.
In some embodiments, as shown in fig. 2, in step S13, the calculating the structural feature value of the single molecule according to the physical properties of the single molecule and the physical property index requirement of the lubricating oil product includes:
s21, obtaining the weight of each appointed physical property of the lubricating oil product;
in this embodiment, the weight of each specified physical property of the lubricating oil product is preset according to the different requirements of the lubricating oil product.
S22, calculating the structural characteristic value of the single molecule according to the weight of each appointed physical property of the lubricating oil product, the physical property index requirement of the lubricating oil product and various physical properties of the single molecule.
In some embodiments, in step S22, the structural feature value of each single molecule may be calculated according to the following expression, according to the weight of the specified physical property of the lubricating oil product, the physical property index requirement of the lubricating oil product, and the various physical properties of the single molecule:
F＝Σ((P i －Q i )×a i )
wherein F is the structural characteristic value of each single molecule, P i Q is the value of the i-th physical property of the single molecule i A, requiring the ith physical property index of the lubricating oil product i The weight of the i-th physical property of the lubricating oil product.
Taking the calculation of the structural characteristic value of cyclohexane molecules as an example, when the lubricating oil product is rubber filling oil (special lubricating oil) with the brand MVI 300, the lubricating oil product index requires: the viscosity (40 ℃) is 50.0-62.0/mm2.S-1, the viscosity index is not less than 80 ℃, the flash point is not less than 210 ℃, and the calculation formula of the structural characteristic value of cyclohexane molecules is as follows:
f= (cyclohexane viscosity-50) ×a 1 ++ (cyclohexane viscosity index-80). Times.a 2 ++ (cyclohexane flash point-210). Times.a 3 Wherein a is 1 Viscosity weight, a, for lubricating oil products 2 Viscosity index weight, a, for lubricating oil products 3 Is the flash point weight of the lubricating oil product.
In some embodiments, as shown in fig. 3, in step S14, the selecting a lubricant product feature molecule from the various single molecules according to the magnitude of the structural feature value of the various single molecules includes:
S31, sequencing various single molecules according to the sequence from small to large of the structural characteristic values of the various single molecules;
s32, outputting the single molecules with the preset number in the front sequence as the characteristic molecules of the lubricating oil product.
In this example, a specific molecule capable of evaluating the property of a lubricating oil, which is obtained from all molecules of the lubricating oil, is used as a target molecule in the production process of a lubricating oil product, for carrying out the optimization of a lubricating oil raw material in combination with the reaction mechanism of the existing working process.
The characteristic molecules are several or several tens of specific molecules which are obtained from all the molecules of the lubricating oil and which are capable of evaluating the properties of the lubricating oil.
In some embodiments, in step S12, various physical properties of the single molecule are determined based on a pre-trained physical property calculation model, including:
s41, determining the number of groups of each group constituting the single molecule;
s42, acquiring the contribution value of each group to physical properties;
s43, inputting the number of groups of each group constituting the single molecule and the contribution value of each group to physical properties into a physical property calculation model trained in advance, and obtaining the physical properties of the single molecule output by the physical property calculation model.
In this example, the number of groups per group and the contribution value of each group to each physical property are input into a physical property calculation model trained in advance, and various physical properties of the single molecule output from the physical property calculation model are obtained.
Wherein the contribution value of each group of the single molecule to the physical property is the contribution value of each group to the physical property obtained by training when the physical property calculation model is obtained by training, and the contribution value is stored in a preset storage position and then obtained from the preset storage position.
In some embodiments, the obtaining the number of groups of each group comprising a single molecule comprises:
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;
m groups which are simultaneously present and contribute to the same physical property are taken as M-class groups, and the number of the M groups is taken as the class of the M-class groups;
all groups of the single molecule comprise a primary group, a secondary group, a … … and an N-level group, wherein N is more than or equal to M, and M is a positive integer more than or equal to 2.
In some embodiments, in step S12, the physical property calculation model includes a physical property calculation formula based on a structure-oriented lumped method, wherein physical properties in the physical property calculation model may include at least one physical property of viscosity, viscosity index, condensation point, density, distillation range, flash point, and sulfur content.
The number of groups of each group of the single molecule in the step S41 is based on the structure-oriented lumped (Structure Oriented Lump, SOL) molecular characterization method to characterize the single molecule, obtain each group of the single molecule, and determine the group type and the group number.
In some embodiments, the physical property calculation model is trained based on a structure-oriented lumped method by:
constructing a physical property calculation training model of single molecules;
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, and the contribution value is a preset initial value during first training. Further, the physical property calculation model includes: contribution value of each group to each physical property.
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;
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.
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 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, judging that the physical property calculation training model converges, taking the converged physical property calculation training model as a physical property calculation model, acquiring a contribution value corresponding to each group in the converged physical property calculation training model, and storing the contribution value as a contribution value of the group to the physical property;
and if not, adjusting the contribution value corresponding to each group in the physical property calculation training model, and re-executing the model training step until the physical property calculation model converges.
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.
In this embodiment, when the physical property calculation model is obtained, 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 used as the input of the physical property calculation model, the physical property calculation model uses the number of groups of each group of the single molecule as a model variable, and the contribution value of each group to the physical property to be obtained is used as a model parameter (the adjustable contribution value of each group to the physical property in the alternative physical property calculation training model) to calculate the physical property to 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.
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 from the physical property calculation model are also a plurality, and at this time, the deviation value between each predicted physical property and the corresponding known physical property is calculated, and it is determined whether the deviation value between each predicted physical property and the corresponding known physical property of the sample single molecule is smaller than the preset deviation value, if yes, the physical property calculation model is determined to converge, the converged physical property calculation training model is used as the physical property calculation model, and the contribution value of each physical property corresponding to each group can be obtained from the converged physical property calculation training model, and the contribution value of each group to different physical properties can be obtained by the above scheme.
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: the physical property calculation training model is established as follows:
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 embodiment, the groups constituting a single molecule may be further divided into multiple groups. Further, a primary group and a multi-stage group are determined among all groups of a single molecule; wherein all groups constituting a single molecule are taken as primary groups; the number of the plural groups which are simultaneously present and contribute to the same physical property together is regarded as a multi-stage group, and the number of the plural groups is regarded as a grade of the multi-stage group, and the plural groups which act together on the same physical property can be regarded as the multi-stage group.
In some embodiments, the obtaining the number of groups of each group comprising 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;
m groups which are simultaneously present and contribute to the same physical property are taken as M-class groups, and the number of the M groups is taken as the class of the M-class groups;
all groups of the sample single molecule comprise a primary group, a secondary group, a … … and an N-level group, wherein N is more than or equal to M, and M 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 have a certain influence on the physical property, and when they are present in one molecule, they have a certain fluctuation in the contribution value to the physical property on the basis of 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 determined groups of each level in all groups of the sample single molecule and the group number corresponding to each level of groups, the following physical property calculation training model can be established:
wherein the method comprises the steps ofF is the physical property of a single molecule of a 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:
wherein T is the boiling point of a single molecule, SOL is a 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 single molecule vector converted according to the number of groups of each group constituting a single molecule, comprising: taking the number of all groups constituting a single molecule as the dimension of a single molecule vector; the number of groups 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:
wherein D is the density of a single molecule, SOL is a 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 single molecule vector converted according to the number of groups of each group constituting a single molecule, comprising: taking the number of all groups constituting a single molecule as the dimension of a single molecule vector; the number of groups 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 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 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 single molecule vector converted according to the number of groups of each group constituting a single molecule, comprising: taking the number of all groups constituting a single molecule as the dimension of a single molecule vector; the number of groups 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 S43, before the number of groups of each group that will constitute the single molecule and the contribution value of each of the groups to physical properties are input into the pre-trained 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;
and if the template single molecule which is the same as the single molecule does not exist, performing 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 pre-trained physical property calculation model.
The method for determining the characteristic molecules of the lubricating oil product in the embodiment researches the proper molecular structure characteristics of the target lubricating oil product, and defines the optimization direction of the production process and technology, so that the content of molecular components with specific structures is increased by combining with a production process model, and the key physical indexes of the target product are optimized, thereby being beneficial to advocating the grade of the lubricating oil product and increasing the production benefit.
Based on the same inventive concept, as shown in fig. 5, an embodiment of the present invention provides a lubricating oil product characteristic molecule determining apparatus, which includes an obtaining unit 11, a calculating unit 12, and a selecting unit 13;
an acquisition unit 11 for acquiring each single molecule in the lubricating oil raw material.
A calculation unit 12 for determining, for each single molecule, various physical properties of the single molecule based on a physical property calculation model trained in advance; and calculating the structural characteristic value of each single molecule according to the physical properties of the single molecule and the physical property index requirements of lubricating oil products.
And a selection unit 13 for selecting a lubricating oil product characteristic molecule from the various single molecules according to the size of the structural characteristic value of the various single molecules.
In some embodiments, the computing unit 12 is specifically configured to:
obtaining the weight of each appointed physical property of the lubricating oil product;
The structural characteristic value of the single molecule is calculated according to the weight of each appointed physical property of the lubricating oil product, the physical property index requirement of the lubricating oil product and various physical properties of the single molecule.
In some embodiments, the computing unit 12 is specifically configured to:
the structural feature value of each single molecule is calculated from the weight of the specified physical property of the lubricating oil product, the physical property index requirement of the lubricating oil product, and the various physical properties of the single molecule based on the following expression:
F＝Σ((P i －Q i )×a i )
wherein F is the structural characteristic value of each single molecule, P i Q is the value of the i-th physical property of the single molecule i A, requiring the ith physical property index of the lubricating oil product i The weight of the i-th physical property of the lubricating oil product.
In some embodiments, the selecting unit 13 is specifically configured to:
sequencing the single molecules according to the sequence from small to large of the structural characteristic values of the single molecules;
outputting the single molecules with the preset number in the sequence as the characteristic molecules of the lubricating oil product.
In some embodiments, the lube oil feedstock in the obtaining unit 11 is at least one of straight run wax oil, coker wax oil, catalytic slurry oil, hydrocracked tail oil, and lube oil hydrotreater products.
In some embodiments, in the obtaining unit 11, each single molecule in the lubricating oil feedstock is obtained by querying a pre-built wax oil molecule database.
In some embodiments, the obtaining unit 11 includes a database of wax oil molecules including macroscopic physical properties and molecular composition of at least one of straight-run wax oil, coker wax oil, catalytic slurry oil, hydrocracked tail oil, and lube oil hydrogenation device products, wherein the molecular composition is obtained using a structure-oriented lumped method.
In some embodiments, the computing unit 12 is specifically configured to:
determining the number of groups of each group constituting the single molecule;
acquiring 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 physical property calculation model trained in advance, and obtaining the physical properties of the single molecule output by the physical property calculation model.
In some embodiments, the computing unit 12 is specifically configured to:
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;
m groups which are simultaneously present and contribute to the same physical property are taken as M-class groups, and the number of the M groups is taken as the class of the M-class groups;
all groups of the single molecule comprise a primary group, a secondary group, a … … and an N-level group, wherein N is more than or equal to M, and M is a positive integer more than or equal to 2.
In some embodiments, the computing unit 12 is specifically 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, performing 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 pre-trained physical property calculation model.
In some embodiments, the physical property calculation model in the calculation unit 12 includes a physical property calculation model built on the basis of a structure-oriented lumped method.
In some embodiments, the computing unit 12 is further configured to:
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 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, judging that the physical property calculation training model converges, taking the converged physical property calculation training model as a physical property calculation model, acquiring a contribution value corresponding to each group in the converged physical property calculation training model, and storing the contribution value as a contribution value of the group to the physical property;
and if not, adjusting the contribution value corresponding to each group in the physical property calculation training model, and re-executing the model training step until the physical property calculation model converges.
In some embodiments, the computing unit 12 is specifically configured to:
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;
m groups which are simultaneously present and contribute to the same physical property are taken as M-class groups, and the number of the M groups is taken as the class of the M-class groups;
All groups of the sample single molecule comprise a primary group, a secondary group, a … … and an N-level group, wherein N is more than or equal to M, and M is a positive integer more than or equal to 2.
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, the embodiment of the invention provides an application of the method for determining the characteristic molecules of the lubricating oil product in a lubricating oil production method.
Based on the same inventive concept, the embodiment of the invention provides a lubricating oil production method, and the lubricating oil product characteristic molecules determined by the lubricating oil product characteristic molecule determination method are used.
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;
obtaining each single molecule in the lubricating oil raw material;
for each single molecule, the following steps are performed:
determining various physical properties of the single molecule based on a pre-trained physical property calculation model;
calculating the structural characteristic value of each single molecule according to the physical properties of the single molecule and the physical property index requirements of lubricating oil products;
and selecting the characteristic molecules of the lubricating oil product from the various single molecules according to the sizes of the structural characteristic values of the various single molecules.
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 the steps of the lubricating oil product characteristic molecule determination 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 realizes the steps of the lubricating oil product characteristic molecule determining 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 (18)
1. A method of determining a characteristic molecule of a lubricating oil product, the method comprising:
obtaining each single molecule in the lubricating oil raw material;
for each single molecule, the following steps are performed:
determining various physical properties of the single molecule based on a pre-trained physical property calculation model;
calculating the structural characteristic value of each single molecule according to the physical properties of the single molecule and the physical property index requirements of lubricating oil products;
and selecting the characteristic molecules of the lubricating oil product from the various single molecules according to the sizes of the structural characteristic values of the various single molecules.
2. The method of claim 1, wherein calculating the structural feature value of each single molecule based on the various physical properties of the single molecule and the physical property index requirements of the lubricating oil product comprises:
Obtaining the weight of each appointed physical property of the lubricating oil product;
the structural characteristic value of the single molecule is calculated according to the weight of each appointed physical property of the lubricating oil product, the physical property index requirement of the lubricating oil product and various physical properties of the single molecule.
3. The method of claim 2, wherein calculating the structural feature value of each single molecule based on the various physical properties of the single molecule and the physical property index requirements of the lubricating oil product comprises:
the structural feature value of each single molecule is calculated from the weight of the specified physical property of the lubricating oil product, the physical property index requirement of the lubricating oil product, and the various physical properties of the single molecule based on the following expression:
F＝Σ((P i －Q i )×a i )
wherein F is the structural characteristic value of each single molecule, P i Q is the value of the i-th physical property of the single molecule i A, requiring the ith physical property index of the lubricating oil product i The weight of the i-th physical property of the lubricating oil product.
4. The method of claim 1, wherein selecting the lubricant product characteristic molecules from the plurality of single molecules according to the magnitude of the structural characteristic values of the plurality of single molecules comprises:
sequencing the single molecules according to the sequence from small to large of the structural characteristic values of the single molecules;
Outputting the single molecules with the preset number in the sequence as the characteristic molecules of the lubricating oil product.
5. The method of claim 1, wherein the lube oil feedstock is at least one of straight run wax oil, coker wax oil, catalytic slurry oil, hydrocracked tail oil, and lube oil hydrotreater product.
6. The method of claim 5, wherein each single molecule in the lubricating oil feedstock is obtained by querying a pre-built database of wax oil molecules.
7. The method of claim 6, wherein the wax oil molecular database comprises macroscopic physical properties and molecular composition of at least one of straight run wax oil, coker wax oil, catalytic slurry oil, hydrocracker tail oil, and lube oil hydrotreater products, wherein the molecular composition is obtained using a structure-directed lumped method.
8. The method of claim 1, wherein determining the various physical properties of the single molecule based on a pre-trained physical property calculation model comprises:
determining the number of groups of each group constituting the single molecule;
acquiring 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 physical property calculation model trained in advance, and obtaining the physical properties of the single molecule output by the physical property calculation model.
9. The method according to claim 8, wherein the obtaining the number of groups of each group constituting a single molecule comprises:
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;
m groups which are simultaneously present and contribute to the same physical property are taken as M-class groups, and the number of the M groups is taken as the class of the M-class groups;
all groups of the single molecule comprise a primary group, a secondary group, a … … and an N-level group, wherein N is more than or equal to M, and M is a positive integer more than or equal to 2.
10. The method according to claim 8, wherein before the number of groups of each group to be constituted of the single molecule and the contribution value of each of the groups to physical properties are input into a pre-trained 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;
and if the template single molecule which is the same as the single molecule does not exist, performing 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 pre-trained physical property calculation model.
11. The method of claim 8, wherein the physical property calculation model comprises a physical property calculation model built based on a structure-oriented lumped method.
12. The method according to claim 11, wherein the physical property calculation model is trained based on a structure-oriented lumped method 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 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, judging that the physical property calculation training model converges, taking the converged physical property calculation training model as a physical property calculation model, acquiring a contribution value corresponding to each group in the converged physical property calculation training model, and storing the contribution value as a contribution value of the group to the physical property;
and if not, adjusting the contribution value corresponding to each group in the physical property calculation training model, and re-executing the model training step until the physical property calculation model converges.
13. The method of claim 12, 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;
m groups which are simultaneously present and contribute to the same physical property are taken as M-class groups, and the number of the M groups is taken as the class of the M-class groups;
all groups of the sample single molecule comprise a primary group, a secondary group, a … … and an N-level group, wherein N is more than or equal to M, and M is a positive integer more than or equal to 2.
14. A lubricating oil product characteristic molecule determining apparatus, the apparatus comprising:
an acquisition unit for acquiring each single molecule in the lubricating oil raw material;
a calculation unit for determining, for each single molecule, various physical properties of the single molecule based on a physical property calculation model trained in advance; calculating the structural characteristic value of each single molecule according to the physical properties of the single molecule and the physical property index requirements of lubricating oil products;
and a selection unit for selecting the characteristic molecules of the lubricating oil product from the various single molecules according to the sizes of the structural characteristic values of the various single molecules.
15. Use of a method for determining the characteristic molecules of a lubricating oil product according to any one of claims 1 to 13 in a method for producing a lubricating oil.
16. A method of producing a lubricating oil, characterized in that a lubricating oil product characteristic molecule determined by the lubricating oil product characteristic molecule determining method according to any one of claims 1 to 13 is used.
17. The lubricating oil product characteristic molecule determining 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 performing the steps of the method for determining a characteristic molecule of a lubricating oil product as claimed in any one of claims 1 to 13 when executing a program stored on a memory.
18. 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 lubricating oil product characteristic molecule determination method of any one of claims 1-13.
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