CN111892953A - Method, system, equipment and storage medium for determining crude oil molecular conversion path - Google Patents

Method, system, equipment and storage medium for determining crude oil molecular conversion path Download PDF

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CN111892953A
CN111892953A CN202010533496.4A CN202010533496A CN111892953A CN 111892953 A CN111892953 A CN 111892953A CN 202010533496 A CN202010533496 A CN 202010533496A CN 111892953 A CN111892953 A CN 111892953A
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reaction
product
molecular composition
oil
crude oil
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CN111892953B (en
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纪晔
韩景宽
王杭州
王新平
佘志鸿
王钦
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Petrochina Co Ltd
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    • C—CHEMISTRY; METALLURGY
    • C10—PETROLEUM, GAS OR COKE INDUSTRIES; TECHNICAL GASES CONTAINING CARBON MONOXIDE; FUELS; LUBRICANTS; PEAT
    • C10G—CRACKING HYDROCARBON OILS; PRODUCTION OF LIQUID HYDROCARBON MIXTURES, e.g. BY DESTRUCTIVE HYDROGENATION, OLIGOMERISATION, POLYMERISATION; RECOVERY OF HYDROCARBON OILS FROM OIL-SHALE, OIL-SAND, OR GASES; REFINING MIXTURES MAINLY CONSISTING OF HYDROCARBONS; REFORMING OF NAPHTHA; MINERAL WAXES
    • C10G69/00—Treatment of hydrocarbon oils by at least one hydrotreatment process and at least one other conversion process
    • C10G69/02—Treatment of hydrocarbon oils by at least one hydrotreatment process and at least one other conversion process plural serial stages only
    • C—CHEMISTRY; METALLURGY
    • C10—PETROLEUM, GAS OR COKE INDUSTRIES; TECHNICAL GASES CONTAINING CARBON MONOXIDE; FUELS; LUBRICANTS; PEAT
    • C10G—CRACKING HYDROCARBON OILS; PRODUCTION OF LIQUID HYDROCARBON MIXTURES, e.g. BY DESTRUCTIVE HYDROGENATION, OLIGOMERISATION, POLYMERISATION; RECOVERY OF HYDROCARBON OILS FROM OIL-SHALE, OIL-SAND, OR GASES; REFINING MIXTURES MAINLY CONSISTING OF HYDROCARBONS; REFORMING OF NAPHTHA; MINERAL WAXES
    • C10G57/00—Treatment of hydrocarbon oils, in the absence of hydrogen, by at least one cracking process or refining process and at least one other conversion process
    • C—CHEMISTRY; METALLURGY
    • C10—PETROLEUM, GAS OR COKE INDUSTRIES; TECHNICAL GASES CONTAINING CARBON MONOXIDE; FUELS; LUBRICANTS; PEAT
    • C10G—CRACKING HYDROCARBON OILS; PRODUCTION OF LIQUID HYDROCARBON MIXTURES, e.g. BY DESTRUCTIVE HYDROGENATION, OLIGOMERISATION, POLYMERISATION; RECOVERY OF HYDROCARBON OILS FROM OIL-SHALE, OIL-SAND, OR GASES; REFINING MIXTURES MAINLY CONSISTING OF HYDROCARBONS; REFORMING OF NAPHTHA; MINERAL WAXES
    • C10G7/00—Distillation of hydrocarbon oils
    • G—PHYSICS
    • G16—INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
    • G16C—COMPUTATIONAL CHEMISTRY; CHEMOINFORMATICS; COMPUTATIONAL MATERIALS SCIENCE
    • G16C20/00—Chemoinformatics, i.e. ICT specially adapted for the handling of physicochemical or structural data of chemical particles, elements, compounds or mixtures
    • G16C20/10—Analysis or design of chemical reactions, syntheses or processes

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Abstract

The invention provides a method, a system, equipment and a storage medium for determining a crude oil molecular conversion path. The method comprises the following steps: determining the molecular composition of the crude oil; determining a separation product to which each molecule belongs after the crude oil is subjected to separation treatment by a separation device according to physical properties of various molecules in the molecular composition of the crude oil; inquiring a preset reaction rule set according to the molecular composition of the separated product input into the secondary processing device, generating a reaction network corresponding to the reaction process of the separated product and determining various reaction products output by the secondary processing device; and (3) performing oil blending operation on various reaction products according to a preset oil blending rule set, and determining the blended oil to which the molecular compositions of the various reaction products belong. The invention can clearly understand the conversion process of each molecule in the molecular composition of the crude oil, is beneficial to the optimization of the crude oil processing technology and the promotion of the economic benefit of crude oil processing.

Description

Method, system, equipment and storage medium for determining crude oil molecular conversion path
Technical Field
The invention relates to the technical field of computers, in particular to a method, a system, equipment and a storage medium for determining a crude oil molecular transformation path.
Background
With the development of chemical and chemical research, new compounds are continuously appeared. By 2012, the number of substances registered by the american Chemical Abstracts Service (CAS) has reached 6600 ten thousand. During the chemical reaction, the molecules break into atoms, which rearrange and combine to produce new molecules. Due to the complexity of the chemical reaction, the reactants, intermediates, and final products mix together, making it difficult to determine and, therefore, to trace the molecular transformation pathway.
Disclosure of Invention
The invention mainly aims to provide a method, a system, equipment and a storage medium for determining a conversion path of a crude oil molecule, so as to solve the problem that the conversion path of the molecule is difficult to determine in the prior art.
Aiming at the technical problems, the invention solves the technical problems by the following technical scheme:
the invention provides a method for determining a crude oil molecular transformation path, which comprises the following steps: determining the molecular composition of the crude oil; determining a separation product to which each molecule belongs after the crude oil is subjected to separation treatment by a separation device according to physical properties of various molecules in the molecular composition of the crude oil; inquiring a preset reaction rule set according to the molecular composition of the separated product input into the secondary processing device, generating a reaction network corresponding to the reaction process of the separated product and determining various reaction products output by the secondary processing device; and (3) performing oil blending operation on various reaction products according to a preset oil blending rule set, and determining the blended oil to which the molecular compositions of the various reaction products belong.
Wherein the method preferably further comprises: and inquiring target molecules in the molecular composition of the separation product, the reaction network and the molecular composition of the blended oil product, and determining the separation product, the reaction network and/or the blended oil product containing the target molecules.
Wherein, preferably, the molecular composition of the isolated product is shown; and/or, displaying the molecular composition of the reaction network and the reaction product; and/or, displaying the molecular composition of the blended oil.
Wherein, displaying the reaction network preferably comprises: and displaying the three-dimensional structure of the reaction network.
Wherein, after determining the separation product, the reaction network and/or the blended oil product containing the target molecule, the method preferably further comprises the following steps: and identifying the position of the target molecule in the molecular composition of the separation product containing the target molecule, the reaction network and/or the molecular composition of the blended oil product.
Wherein, identifying the location of the target molecule preferably comprises: and marking the position of the target molecule by a preset first color in the molecular composition of the separation product containing the target molecule, the reaction network and/or the molecular composition of the blended oil product.
Wherein, after determining the separation product, the reaction network and/or the blended oil product containing the target molecule, the method preferably further comprises the following steps: displaying a reaction path of the target molecule in a reaction network comprising the target molecule; wherein the reaction pathway comprises: a chemical reaction process in the reaction network, wherein the target molecule is used as an initial reactant; and/or a chemical reaction process with the target molecule as an intermediate product and/or a final product.
Wherein, displaying the reaction path of the target molecule preferably comprises: and displaying the reaction path of the target molecule in a line with a preset second color and/or second thickness in the reaction network.
Wherein, while displaying the reaction path of the target molecule, the method preferably further comprises: determining a separation product and a blended oil product to which the target molecule belongs; linking an initial reactant of the reaction pathway of the target molecule to an isolated product comprising the initial reactant; connecting the final reaction product of the reaction path of the target molecule to a blend product comprising the final reaction product; displaying the coupled separated products, the reaction path and the blended oil product.
Wherein, according to the physical properties of various molecules in the molecular composition of the crude oil, the separation product to which each molecule belongs after the crude oil is subjected to the separation treatment by the separation device is determined, preferably comprises: according to the boiling points corresponding to various molecules in the molecular composition of the crude oil, determining a fraction product to which each molecule belongs after the crude oil is subjected to distillation cutting treatment by the atmospheric pressure reduction device.
Wherein, the kind of the secondary processing device preferably includes: a catalytic cracker, a delayed coking unit, a residue hydrogenation unit, a hydrocracking unit, a diesel hydro-upgrading unit, a diesel hydrofining unit, an oil hydrofining unit, a catalytic reforming unit and an alkylation unit; wherein each secondary processing device corresponds to one reaction rule set.
Wherein, according to the molecular composition of the separation product input into the secondary processing device, inquiring a preset reaction rule set to generate a reaction network corresponding to the reaction process of the separation product, preferably comprising: acquiring a reaction rule set corresponding to the secondary processing device; inquiring a reaction rule in a reaction rule set corresponding to the secondary processing device according to the molecular composition of the separation product; determining a reaction path corresponding to each molecule in the molecular composition of the separation product; and generating a reaction network corresponding to the reaction process of the separation product according to the reaction path corresponding to each molecule in the molecular composition of the separation product.
Wherein, according to the preset oil blending rule set, the oil blending operation is executed to various reaction products, preferably including: acquiring oil blending formula information corresponding to a target brand in the oil blending rule set; and performing oil blending operation on various reaction products according to the oil blending formula information to obtain a blended oil product corresponding to the target grade.
Wherein determining the molecular composition of the crude oil preferably comprises: determining the molecular composition of the crude oil by one or more of a comprehensive two-dimensional gas chromatography, a quadrupole gas chromatography-mass spectrometer detection method, a gas chromatography/field ionization-time-of-flight mass spectrometry detection method, a gas chromatography, a near infrared spectroscopy, a nuclear magnetic resonance spectroscopy, a Raman spectroscopy, a Fourier transform ion cyclotron resonance mass spectrometry, an electrostatic field orbitrap mass spectrometry, and an ion mobility mass spectrometry.
The present invention also provides a crude oil molecular conversion path determination system, the system comprising:
an acquisition unit for determining the molecular composition of the crude oil;
a first processing unit, which is used for determining the separation product of each molecule after the crude oil is separated by the separation device according to the physical properties of various molecules in the molecular composition of the crude oil;
the second processing unit is used for inquiring a preset reaction rule set according to the molecular composition of the separated product input into the secondary processing device, generating a reaction network corresponding to the reaction process of the separated product and determining various reaction products output by the secondary processing device;
and the third processing unit is used for performing oil blending operation on various reaction products according to a preset oil blending rule set and determining the blended oil to which the molecular compositions of the various reaction products belong.
Wherein the system further comprises:
and the fourth processing unit is used for inquiring the target molecule in the molecular composition of the separation product, the reaction network and the molecular composition of the blended oil product and determining the separation product, the reaction network and/or the blended oil product containing the target molecule.
The first processing unit is specifically used for determining a fraction product to which each molecule belongs after the crude oil is subjected to distillation cutting processing according to the boiling points corresponding to various molecules in the molecular composition of the crude oil.
The invention also provides equipment for determining the conversion path of the crude oil molecules, which comprises a processor and a memory; the processor is used for executing the crude oil molecular conversion path determination program stored in the memory so as to realize the crude oil molecular conversion path determination method.
The present invention also provides a storage medium storing one or more programs executable by one or more processors to implement the crude oil molecular conversion path determination method described above.
The invention has the following beneficial effects:
the invention considers the physical conversion process and the chemical conversion process of the molecule at the same time, namely the determined conversion path of the molecule comprises the physical conversion path of the molecule and the chemical conversion path of the molecule, and the full-process conversion path of the molecule is comprehensively displayed. The invention can clearly understand the conversion process of each molecule in the molecular composition of the crude oil, is beneficial to the optimization of the crude oil processing technology and the promotion of the economic benefit of crude oil processing.
Drawings
The accompanying drawings, which are included to provide a further understanding of the invention and are incorporated in and constitute a part of this application, illustrate embodiment(s) of the invention and together with the description serve to explain the invention without limiting the invention. In the drawings:
FIG. 1 is a flow chart of a crude oil molecular conversion path determination method according to an embodiment of the present invention;
FIG. 2 is a flowchart illustrating steps of target molecule tracking according to one embodiment of the present invention;
FIG. 3 is a flow chart of steps for calculating physical properties of a single molecule according to one embodiment of the present invention;
FIG. 4 is a flowchart of the steps for training a physical property calculation model, according to one embodiment of the present invention;
FIG. 5 is a block diagram of a crude oil molecular conversion path determination system according to an embodiment of the present invention;
fig. 6 is a block diagram of a crude oil molecular conversion path determination apparatus according to an embodiment of the present invention.
Detailed Description
In order to make the objects, technical solutions and advantages of the present invention more apparent, the present invention will be described in further detail below with reference to the accompanying drawings and specific embodiments.
In the present invention, a single molecule in the molecular composition can be characterized using a SOL (Structure-Oriented Lumping) based molecular characterization method. Among them, the SOL-based molecular characterization method can characterize the structure of hydrocarbon molecules using 24 groups. A group is a characteristic structure of a portion of a molecule, and each group generally undergoes a chemical reaction as a whole.
Further, the SOL belongs to the lump on the molecular scale, the number of molecules in a practical system is reduced from millions to thousands, and the complexity of molecular characterization is greatly reduced. The SOL-based molecular characterization method can represent not only alkanes, cycloalkanes, up to complex aromatic structures containing 50-60 carbon atoms, but also alkenes or cycloalkenes as intermediate products or secondary reaction products, and also heteroatom compounds containing sulfur, nitrogen, oxygen, and the like are considered.
According to an embodiment of the present invention, a method for determining a molecular conversion path of crude oil is provided.
Fig. 1 is a flowchart of a method for determining a molecular conversion path of crude oil according to an embodiment of the present invention.
Step S110, the molecular composition of the crude oil is determined.
The molecular composition of crude oil is information of each molecule (single molecule) the crude oil comprises. For example: the kind of each single molecule, the content of each single molecule.
In this example, the molecular composition of the crude oil can be determined by one or more of comprehensive two-dimensional gas chromatography, quadrupole gas chromatography-mass spectrometer detection, gas chromatography/field ionization-time-of-flight mass spectrometry detection, gas chromatography, near infrared spectroscopy, nuclear magnetic resonance spectroscopy, raman spectroscopy, fourier transform ion cyclotron resonance mass spectrometry, electrostatic field orbitrap mass spectrometry, and ion mobility mass spectrometry.
Of course, the molecular composition of crude oil can also be determined by other means, such as: the molecular composition of the crude oil is determined by means of ASTM D2425, SH/T0606 and/or ASTM D8144-18.
In this example, the molecular composition of the crude oil was a SOL-based molecular composition.
And step S120, determining a separation product of each molecule after the crude oil is subjected to separation treatment by a separation device according to the physical properties of various molecules in the molecular composition of the crude oil.
In this embodiment, a single-molecule physical property calculation model for calculating a physical property of a single molecule based on the number of groups of each group included in the single molecule and a value of contribution of each group to the physical property may be trained in advance. How to calculate the physical properties of the single molecule will be described later, and will not be described herein.
Specifically, the fraction product to which each molecule belongs after the crude oil is subjected to the distillation cutting treatment can be determined according to the boiling points corresponding to the various molecules in the molecular composition of the crude oil. The adsorption product to which each molecule belongs after the crude oil is subjected to adsorption separation treatment by an adsorption apparatus can be determined based on the attraction force or chemical reaction between various molecules in the molecular composition of the crude oil and molecules of an adsorbent. The extraction product (extract phase or raffinate phase) of each molecule after the extraction separation treatment of the crude oil by the extraction device can be determined according to the solubility corresponding to each molecule in the molecular composition of the crude oil.
Step S130, inquiring a preset reaction rule set according to the molecular composition of the separation product input into the secondary processing device, generating a reaction network corresponding to the reaction process of the separation product and determining various reaction products output by the secondary processing device.
In the present embodiment, the types of the secondary processing apparatus include, but are not limited to: catalytic cracker, delayed coking unit, residual oil hydrogenation unit, hydrocracking unit, diesel oil hydrogenation modifying unit, diesel oil hydrogenation refining unit, oil product hydrogenation refining unit, catalytic reforming unit and alkylation unit.
Wherein each secondary processing device corresponds to one reaction rule set. The reaction rule set corresponding to the secondary processing device comprises: the secondary processing device corresponds to a plurality of reaction rules.
Acquiring a reaction rule set corresponding to the secondary processing device; inquiring a reaction rule in a reaction rule set corresponding to the secondary processing device according to the molecular composition of the separation product; determining a reaction path corresponding to each molecule in the molecular composition of the separation product; and generating a reaction network corresponding to the reaction process of the separation product according to the reaction path corresponding to each molecule in the molecular composition of the separation product. In other words, according to the molecular composition of the separation product input into the secondary processing device, the reaction rule set corresponding to the secondary processing device is inquired, each molecule in the molecular composition of the separation product is subjected to chemical reaction according to the reaction rule in the reaction rule set, a reaction path corresponding to each molecule is obtained, and a reaction network corresponding to the molecular composition of the separation product is formed. After each molecule is subjected to the first reaction to generate an intermediate product, the molecular structure of the intermediate product may meet another reaction rule, and the intermediate product continues to perform subsequent reactions according to the met reaction rule until the molecular structure of the product generated by the molecule does not meet any reaction rule in the reaction rule set, so as to obtain a final product of the molecular reaction, wherein the summary of the reactions is the reaction path of the molecule.
The reaction pathway is used to indicate a chemical reaction pathway of each single molecule of an intermediate product obtained by the reaction or a final product obtained by the reaction.
The reaction network comprises each single molecule in the molecular composition, intermediate products and final products obtained by reacting each single molecule, and reaction paths between each single molecule, intermediate product or final product.
And determining various reaction products output by the secondary processing device according to the reaction network corresponding to the separation products input into the secondary processing device.
Step S140, according to the preset oil blending rule set, oil blending operation is performed on various reaction products, and the blended oil to which the molecular compositions of the various reaction products belong is determined.
In the oil blending rule set, include: and oil blending formula information respectively corresponding to the blended oil products with various brands. Wherein, the blending formula information of the oil product is the blending proportion of each reaction product in the corresponding grade of the blended oil product.
In the embodiment, a target brand needing blending is determined; acquiring oil blending formula information corresponding to a target brand in the oil blending rule set; and performing oil blending operation on various reaction products according to the oil blending formula information to obtain a blended oil product corresponding to the target grade.
According to the oil blending formula information corresponding to the target grade, the blended oil to which the reaction product belongs can be determined, and further the blended oil to which the molecular composition of the reaction product belongs can be determined.
In this embodiment, according to the separation product to which each molecule belongs in the molecular composition of the crude oil, the reaction network corresponding to the separation product, and the blended oil product to which the molecular composition of each reaction product belongs, a full-flow conversion path of the crude oil molecule can be determined, which includes: a separation conversion path, a reaction conversion path and a blending conversion path.
The separation conversion path may be the correspondence between various molecules in the molecular composition of the crude oil and the separation product, i.e., the separation product to which each molecule belongs.
The reaction conversion path can be a reaction network corresponding to the separation product. Reaction pathways corresponding to various molecules in the molecular composition of the isolated product are included in the reaction network.
The blending conversion path can be the corresponding relation between various molecules in the molecular composition of the reaction product and the blended oil product, namely the blended oil product to which each molecule belongs.
In this embodiment, after the reaction network corresponding to the reaction process of generating the separation product, the initial molecular content of each molecule in the molecular composition of the separation product may also be obtained; respectively calculating the reaction rate corresponding to the reaction path corresponding to each molecule; determining the reaction degree of each molecule when the reaction is carried out to the corresponding reaction time according to the reaction rate corresponding to the reaction path corresponding to each molecule; and calculating the reaction concentration of each molecule when the reaction is carried out to the corresponding reaction time according to the reaction degree of each molecule when the reaction is carried out to the corresponding reaction time and the molecule initial content of each molecule.
In this embodiment, both the physical conversion process and the chemical conversion process of the molecule are considered, that is, the determined conversion path of the molecule includes both the physical conversion path and the chemical conversion path of the molecule, and the full-flow conversion path of the molecule is comprehensively shown. The conversion process of each molecule in the molecular composition of the crude oil can be clearly known through the embodiment, which is beneficial to the optimization of the crude oil processing technology and the promotion of the economic benefit of crude oil processing.
Based on the crude oil molecule conversion path determined in the embodiment, the target molecule can be tracked.
FIG. 2 is a flowchart illustrating steps of tracking a target molecule according to an embodiment of the present invention.
In step S210, the target molecule is determined.
The target molecule may be determined based on target molecule information input by a user.
For example: the target molecule information is all groups comprised by the target molecule.
Step S220, in the molecular composition of the separation product, the reaction network and the molecular composition of the blended oil product, a target molecule is inquired, and the separation product, the reaction network and/or the blended oil product containing the target molecule are determined.
In order to make the molecular composition of the separation product, the reaction network and the molecular composition of the blended oil product more intuitive, the molecular composition of the separation product can be displayed; and/or, displaying the molecular composition of the reaction network and the reaction product; and/or, displaying the molecular composition of the blended oil. Further, displaying the molecular composition of the isolated product comprising the target molecule; and/or, displaying a molecular composition of a reaction network comprising the target molecule and a reaction product comprising the target molecule; and/or, displaying the molecular composition of a blend oil comprising the target molecule. Displaying the molecular composition may show only the groups each single molecule in the molecular composition contains.
In this embodiment, when the reaction network is displayed, a three-dimensional structure of the reaction network may be displayed. Further, the three-dimensional structure of the reaction network may be displayed using true three-dimensional stereoscopic display technology or force-directed layout algorithms.
The three-dimensional structure comprises a plurality of output nodes and directed edges, and each directed edge is connected with two output nodes; the output node is used for representing each single molecule in the molecular composition, and intermediate products or final products obtained by reacting each single molecule; the directed edges are used to represent the reaction path between each single molecule and each intermediate or final product. Further, the simulation demonstration module 130 of this embodiment may also identify each output node in the three-dimensional structure of the reaction network, and display the output node, and may also display a directed edge connecting the output nodes. Identifying each output node by a preset third color; connecting the directed edges of the output nodes by preset fourth color marks; and each directed edge can be identified by lines with different thicknesses, and each output node can be identified by spheres with different sizes. The nodes corresponding to the same kind of molecules can be identified by the same size of balls, and the nodes corresponding to different kinds of molecules can be identified by different size of balls.
In order to make the process of target molecule tracking more intuitive, after determining the separation product, reaction network and/or blended oil product containing the target molecule, the method further comprises the following steps: identifying the location of the target molecule in the molecular composition of the separation product, the reaction network, and/or the molecular composition of the blended oil product. Further, the position of the target molecule is marked with a preset first color in the molecular composition of the separation product containing the target molecule, the reaction network and/or the molecular composition of the blended oil product. For example: the target molecule may be outlined with a red circle or displayed in red.
After the separation product, the reaction network and/or the blended oil product containing the target molecule are determined, the method further comprises the following steps: displaying a reaction path of the target molecule in a reaction network comprising the target molecule; wherein the reaction pathway comprises: a chemical reaction process in the reaction network, wherein the target molecule is used as an initial reactant; and/or a chemical reaction process with the target molecule as an intermediate product and/or a final product. A chemical reaction process refers to a series of chemical reactions.
Further, the reaction path of the target molecule may be displayed in the reaction network after the reaction network corresponding to the reaction process of generating the separation product; the reaction path of the target molecule may be determined and displayed according to a reaction rule in the reaction rule set in the reaction network including the target molecule.
Further, displaying a reaction path of the target molecule, comprising: and displaying the reaction path of the target molecule in a line with a preset second color and/or second thickness in the reaction network.
In this embodiment, the method further includes, while displaying the reaction path of the target molecule: determining a separation product and a blended oil product to which the target molecule belongs; linking an initial reactant (first reactant) of the reaction pathway of the target molecule to an isolated product comprising the initial reactant; linking a final reaction product (last reaction product) of the reaction pathway of the target molecule to a blend product comprising the final reaction product; displaying the coupled separated products, the reaction path and the blended oil product. Thus, the full flow conversion path of the target molecule can be seen.
In this embodiment, in the molecular composition of the separation product, in the reaction network, in the molecular composition of the blended oil product, the target molecule may be located, the target molecule may be displayed, and the conversion path of the target molecule may also be displayed, thereby implementing multi-angle tracking of the target molecule.
The following describes how to calculate the physical properties of a single molecule.
In this embodiment, before calculating the physical properties of the single molecule, the number of groups of each group constituting the single molecule may be compared with the pre-stored molecular information of the template single molecule with known physical properties in the second database; wherein the molecular information comprises: the number of groups of each group constituting a single molecule of the template; judging whether a template single molecule identical to the single molecule exists; if a template monomolecular identical to the monomolecular exists, outputting the physical property of the template monomolecular as the physical property of the monomolecular; and if the template single molecule identical to the single molecule does not exist, calculating the physical property of the single molecule. Further, if the kind of the group constituting the template single molecule is the same as that of the group constituting the single molecule and the number of groups per group of the template single molecule is the same as that of the group corresponding to the single molecule, it is determined that the template single molecule is the same as the single molecule, and otherwise, it is determined that the template single molecule is different from the single molecule.
In this embodiment, after the number of groups of each group constituting a single molecule is obtained, it is determined whether the structure of the single molecule is stored in the database by comparing the corresponding number of groups, and after the occurrence of a template single molecule identical to the single molecule is determined, 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.
FIG. 3 is a flowchart of the steps for calculating the physical properties of a single molecule, according to one embodiment of the present invention.
Step S310, aiming at each single molecule in the molecular composition of the crude oil, acquiring the group number of each group forming the single molecule and acquiring the contribution value of each group to the physical property.
Further, the types of groups contained in a single molecule are determined, the number of groups of each type of group is determined, and the contribution value of each type of group to each physical property of the crude oil is obtained.
Step S320 is to input the number of groups of each group constituting the single molecule and the contribution value of each group to the physical property into a physical property calculation model trained in advance, and to obtain the physical property of the single molecule output by the physical property calculation model.
In this example, a physical property calculation model for calculating a physical property of a single molecule based on the number of groups of each group contained in the single molecule and a value of contribution of each group to the physical property.
Further, the number of groups of each type of group of a single molecule is obtained, and the contribution value of each type of group to each physical property of the crude oil is input to a physical property calculation model trained in advance, and a plurality of physical properties of the single molecule output by the physical property calculation model are obtained.
The steps for training the physical property calculation model are further described below.
FIG. 4 is a flowchart of the steps for training a physical property computation model, according to an embodiment of the present invention.
Step S410, constructing a single-molecule physical property calculation model.
The physical property calculation model includes: contribution of each group to physical properties. The contribution value is an adjustable value, and the contribution value is an initial value when training for the first time. Further, the physical property calculation model includes: contribution of each group to each physical property.
Two types of physical property calculation models that can be used for different physical properties are given below. It should be understood by those skilled in the art that the following two physical property calculation models are only illustrative of the present embodiment and are not intended to limit the present embodiment.
Model one: a physical property calculation model shown below was established:
Figure BDA0002536253170000101
wherein f is the physical property of the single molecule, and n isiNumber of groups of i-th group,. DELTA.fiThe value of contribution of the i-th group to the physical property, and a is a correlation constant.
Groups constituting a single molecule can be further classified into multi-stage groups. Further, defining a primary group and a multi-order group among all groups of the single molecule; wherein all groups constituting a single molecule are taken as primary groups; a plurality of groups which exist simultaneously and contribute to the common existence of the same physical property are used as a multi-stage group, and the number of the plurality of groups is used as the level of the multi-stage group. Further, when the groups are present in different molecules independently, the physical properties are influenced to a certain degree, and when the groups are present in one molecule at the same time, the contribution value to the physical properties is fluctuated to a certain degree in addition to the original contribution value to the physical properties. The manner of dividing the above-mentioned multilevel groups may also be divided by a bonding force interval to which the chemical bonding force between the groups belongs. The chemical bond strength may have different influences on different physical properties, and specifically, the influence on the physical properties may be classified according to the molecular stability.
For example: for boiling point, in the SOL-based molecular characterization method, 24 groups are all used as primary groups; of the 24 groups, the presence of one or more of N6, N5, N4, N3, me, AA, NN, RN, NO, RO, KO simultaneously contributes to boiling point. When dividing a single molecule of groups, all groups forming the single molecule are used as first-order groups, whether a plurality of groups which can contribute to the boiling point together exist in all the groups of the single molecule or not is checked, if the groups exist, a plurality of groups which can contribute to the boiling point together exist together and are used as multi-order groups, such as: if both N6 and N4 are present in the single molecule, then the number of groups that contribute to boiling point co-presence when present is two, then the combination of N6 and N4 is considered to be a secondary group.
Model two: based on the divided multilevel groups, a physical property calculation model as described below can be established:
Figure BDA0002536253170000111
wherein f is the physical property of the single molecule, and m is1iIs the number of groups of the i-th group in the primary group,. DELTA.f1iM is the value of the contribution of the i-th group in the primary group to the physical properties2jIs the number of groups of the jth group in the secondary group,. DELTA.f2jIs the contribution value of the jth group in the secondary group to the physical property; m isNlIs the number of groups of the group I in the N-th group,. DELTA.fNlIs the contribution value of the first group in the N-grade groups to physical properties; a is a correlation constant; n is a positive integer greater than or equal to 2.
Step S420, acquiring the number of groups of each group forming a single molecule of the sample; wherein the physical properties of the sample single molecule are known.
A training sample set is preset. A plurality of sample single molecule information is included in the training sample set. Sample single molecule information including, but not limited to: the number of groups of each group constituting a single molecule of the sample, and the physical properties of the single molecule of the sample.
Step S430 inputs the number of groups of each group constituting a single molecule of the sample into the physical property calculation model.
Step S440, obtaining the predicted physical property of the sample single molecule output by the physical property calculation model.
Step S450, judging whether the deviation value between the predicted physical property and the known physical property is smaller than a preset deviation threshold value or not; if yes, go to step S460; if not, step S470 is performed.
If the physical property of the sample single molecule is multiple, the predicted physical property of the sample single molecule output by the physical property calculation model is multiple, at this time, a deviation value between each predicted physical property and the corresponding known physical property is calculated, whether the deviation value between each predicted physical property and the corresponding known physical property is smaller than a preset deviation value is judged, and if yes, the step S460 is executed; if not, step S470 is performed.
In this embodiment, a relative deviation value or an absolute deviation value of the predicted physical property and the corresponding known physical property may be calculated.
Step S460, if a deviation value between the predicted physical property and the known physical property is smaller than a preset deviation threshold value, determining that the physical property calculation model converges, acquiring a contribution value of each group to the physical property in the converged physical property calculation model, and storing the contribution value of the group to the physical property.
Since there may be a plurality of types of physical properties of a single molecule, the contribution value of each group to each physical property can be obtained in a converged physical property calculation model.
In this embodiment, the physical property calculation model is constructed, and the physical property calculation model is trained, so that the physical property calculation model converges, that is, the contribution value of each group to the physical property in the physical property calculation model is trained, and the contribution value of each group to the physical property is obtained.
For each group, storing the contribution value of the group to each physical property, so that when the physical property of a single molecule is calculated later, the contribution value of each group in the single molecule to the physical property to be known can be obtained, and the number of groups of each group in the single molecule and the contribution value of each group to the physical property to be known are used as the input of a physical property calculation model, the physical property calculation model uses the number of groups of each group in the single molecule as a model variable, and uses the contribution value of each group to the physical property to be known as a model parameter (replacing the adjustable contribution value of each group in the physical property calculation model to the physical property), and the physical property to be known is calculated.
Step S470 is to adjust the contribution value of each group in the property calculation model to the property if the deviation value between the predicted property and the known property is equal to or greater than the deviation threshold value, and then the process goes to step S450 until the property calculation model converges.
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 BDA0002536253170000121
wherein T is the boiling point of the single molecule, SOL is the monomolecular vector converted according to the number of GROUPs of each GROUP constituting the single molecule, GROUP11GROUP, a first contribution vector converted from the contribution of the primary GROUP to the boiling point12GROUP, a second contribution vector converted from the contribution of the secondary GROUP to the boiling point1NThe N contribution value vector is obtained by converting the contribution value of the N-level group to the boiling point, Numh is the number of atoms except hydrogen atoms in a single molecule, d is a first preset constant, b is a second preset constant, and c is a third preset constant; n is a positive integer greater than or equal to 2. b. c and d may be empirical values or values obtained by experiment.
A monomolecular vector converted according to the number of groups of each group constituting the monomolecular, comprising: taking the number of species of all groups constituting the single molecule as the dimension of the single molecule vector; the number of groups per said group is taken as the element value of the corresponding dimension in said single molecular vector.
The first contribution value vector obtained by converting the contribution value of each primary group of the single molecule to the boiling point comprises: taking the number of species of the primary group as the dimension of the first contribution vector; and taking the contribution value of each primary group as the element value of the corresponding dimension in the first contribution value vector. And converting a second contribution value vector according to the contribution values of each secondary group of the single molecule to the boiling point respectively, wherein the second contribution value vector comprises: taking the number of species of secondary groups as the dimension of the second contribution vector; and taking the contribution value of each secondary group as the element value of the corresponding dimension in the second contribution value vector. By analogy, the Nth contribution value vector obtained by converting the contribution values of each N-grade group of the single molecule to the boiling point respectively comprises the following components: taking the number of species of the N-th order group as the dimension of the Nth contribution value vector; and taking the contribution value of each N-grade group as the element value of the corresponding dimension in the Nth contribution value vector.
For another example: the density of the single molecules was calculated according to the following physical property calculation model:
Figure BDA0002536253170000131
wherein D is the density of the single molecule, SOL is a single molecular vector converted according to the number of GROUPs of each GROUP constituting the single molecule, GROUP21GROUP is the vector of N +1 contribution converted from the contribution of the primary GROUP to the density22GROUP is the vector of N +2 contribution converted from the contribution of secondary GROUPs to the density2NThe vector of the 2N contribution value is obtained by converting the contribution value of the N-grade group to the density, and e is a fourth preset constant; n is a positive integer greater than or equal to 2. e may be an empirical value or a value obtained by experiment.
A monomolecular vector converted according to the number of groups of each group constituting the monomolecular, comprising: taking the number of species of all groups constituting the single molecule as the dimension of the single molecule vector; the number of groups per said group is taken as the element value of the corresponding dimension in said single molecular vector.
The N +1 th contribution value vector obtained by converting the contribution values of the primary groups of the single molecule to the density respectively comprises: taking the number of species of the primary group as the dimension of the N +1 th contribution vector; and taking the contribution value of each primary group as the element value of the corresponding dimension in the N +1 th contribution value vector. And (3) converting the N +2 contribution value vector obtained according to the contribution value of each secondary group of the single molecule to the density respectively, wherein the vector comprises: taking the number of species of secondary groups as the dimension of the N +2 contribution vector; and taking the contribution value of each secondary group as the element value of the corresponding dimension in the N +2 th contribution value vector. By analogy, the 2N contribution value vector obtained by converting the contribution values of each N-level group of the single molecule to the density respectively comprises: taking the number of species of the N-th order group as the dimensionality of the 2N contribution vector; and taking the contribution value of each N-grade group as the element value of the corresponding dimension in the 2N contribution value vector.
The following steps are repeated: the octane number of a single molecule was calculated according to the following physical property calculation model:
X＝SOL×GROUP31+SOL×GROUP32+......+SOL×GROUP3N+h；
wherein X is the octane number of the single molecule, SOL is a single molecular vector converted according to the number of GROUPs of each GROUP constituting the single molecule, GROUP31GROUP is a 2N +1 contribution vector converted from the contribution of the primary GROUP to the octane number32GROUP is a 2N +2 contribution vector converted from the contribution of the secondary GROUP to the octane number3NThe 3N contribution value vector is obtained by converting the contribution value of the N-grade group to the octane number; n is a positive integer greater than or equal to 2; h is a fifth predetermined constant.
h is an empirical value or a value obtained by experiment.
A monomolecular vector converted according to the number of groups of each group constituting the monomolecular, comprising: taking the number of species of all groups constituting the single molecule as the dimension of the single molecule vector; the number of groups per said group is taken as the element value of the corresponding dimension in said single molecular vector.
The 2N +1 th contribution value vector obtained by converting the contribution value of each primary group of the single molecule to the octane number respectively comprises the following components: taking the number of species of the primary group as the dimensionality of the 2N +1 th contribution vector; and taking the contribution value of each primary group as the element value of the corresponding dimension in the 2N +1 th contribution value vector. The 2N +2 contribution value vector obtained by converting the contribution value of each secondary group of the single molecule to the octane number respectively comprises the following components: taking the number of species of secondary groups as the dimensionality of the 2N +2 contribution vector; and taking the contribution value of each secondary group as the element value of the corresponding dimension in the 2N +2 contribution value vector. By analogy, the 3N contribution value vector obtained by converting the contribution values of each N-grade group of the single molecule to the octane number respectively comprises the following steps: taking the number of species of the N-th order group as the dimension of the 3 Nth contribution value vector; and taking the contribution value of each N-grade group as the element value of the corresponding dimension in the 3 Nth contribution value vector.
The present embodiment provides a crude oil molecular conversion path determination system. As shown in fig. 5, which is a block diagram of a crude oil molecular conversion path determining system according to an embodiment of the present invention, the system includes: an acquisition unit 11, a first processing unit 12, a second processing unit 13 and a third processing unit 14.
In this embodiment, an acquisition unit 11 is used to determine the molecular composition of the crude oil.
In this embodiment, the first processing unit 12 is configured to determine, according to physical properties of various molecules in the molecular composition of the crude oil, a separation product to which each of the molecules belongs after the crude oil is subjected to the separation processing by the separation device.
The second processing unit 13 is configured to query a preset reaction rule set according to a molecular composition of a separation product input to the secondary processing apparatus, generate a reaction network corresponding to a reaction process of the separation product, and determine various reaction products output by the secondary processing apparatus.
And the third processing unit 14 is configured to perform an oil blending operation on the various reaction products according to a preset oil blending rule set, and determine a blended oil to which the molecular compositions of the various reaction products belong.
Wherein the system further comprises: and the fourth processing unit is used for inquiring the target molecule in the molecular composition of the separation product, the reaction network and the molecular composition of the blended oil product and determining the separation product, the reaction network and/or the blended oil product containing the target molecule.
Wherein the system further comprises: a display unit for displaying the molecular composition of the separation product; and/or, displaying the molecular composition of the reaction network and the reaction product; and/or, displaying the molecular composition of the blended oil.
The display unit is specifically used for displaying the three-dimensional structure of the reaction network.
Wherein, the system still includes: and the fifth processing unit is used for identifying the position of the target molecule in the molecular composition of the separation product containing the target molecule, the reaction network and/or the molecular composition of the blended oil product.
The fifth processing unit is specifically configured to mark the position of the target molecule with a preset first color in the molecular composition of the separation product containing the target molecule, the reaction network, and/or the molecular composition of the blended oil product.
Wherein, the system still includes: a sixth processing unit for displaying a reaction path of the target molecule in a reaction network including the target molecule; wherein the reaction pathway comprises: a chemical reaction process in the reaction network, wherein the target molecule is used as an initial reactant; and/or a chemical reaction process with the target molecule as an intermediate product and/or a final product.
The sixth processing unit is specifically configured to display, in the reaction network, a reaction path of the target molecule with a preset second color and/or a second thickness line.
The sixth processing unit is also used for determining the separation product and the blended oil product to which the target molecule belongs; linking an initial reactant of the reaction pathway of the target molecule to an isolated product comprising the initial reactant; connecting the final reaction product of the reaction path of the target molecule to a blend product comprising the final reaction product; displaying the coupled separated products, the reaction path and the blended oil product.
The first processing unit 12 is specifically configured to determine, according to boiling points corresponding to various molecules in the molecular composition of the crude oil, a fraction product to which each molecule belongs after the crude oil is subjected to the distillation and cutting process by the atmospheric pressure reduction device.
The first processing unit 12 is specifically configured to determine, according to boiling points corresponding to various molecules in the molecular composition of the crude oil, a fraction product to which each molecule belongs after the crude oil is subjected to the distillation and cutting process by the atmospheric pressure reduction device.
Wherein, the kind of secondary operation device includes: a catalytic cracker, a delayed coking unit, a residue hydrogenation unit, a hydrocracking unit, a diesel hydro-upgrading unit, a diesel hydrofining unit, an oil hydrofining unit, a catalytic reforming unit and an alkylation unit; wherein each secondary processing device corresponds to one reaction rule set.
The second processing unit 13 is specifically configured to obtain a reaction rule set corresponding to the secondary processing device; inquiring a reaction rule in a reaction rule set corresponding to the secondary processing device according to the molecular composition of the separation product; determining a reaction path corresponding to each molecule in the molecular composition of the separation product; and generating a reaction network corresponding to the reaction process of the separation product according to the reaction path corresponding to each molecule in the molecular composition of the separation product.
The third processing unit 14 is specifically configured to obtain the oil blending formula information corresponding to the target brand in the oil blending rule set; and performing oil blending operation on various reaction products according to the oil blending formula information to obtain a blended oil product corresponding to the target grade.
The obtaining unit 11 is specifically configured to determine the molecular composition of the crude oil by one or more of a comprehensive two-dimensional gas chromatography, a quadrupole gas chromatography-mass spectrometer detection method, a gas chromatography/field ionization-time-of-flight mass spectrometry detection method, a gas chromatography, a near-infrared spectroscopy, a nuclear magnetic resonance spectroscopy, a raman spectroscopy, a fourier transform ion cyclotron resonance mass spectrometry, an electrostatic field orbitrap mass spectrometry, and an ion mobility mass spectrometry.
The present embodiment provides a crude oil molecular conversion path determining apparatus. Fig. 6 is a block diagram of a crude oil molecular conversion path determining apparatus according to an embodiment of the present invention.
In this embodiment, the crude oil molecular conversion path determination device includes, but is not limited to: processor 510, memory 520.
The processor 510 is configured to execute the crude oil molecular conversion path determination program stored in the memory 520 to implement the crude oil molecular conversion path determination method described above.
Specifically, the processor 510 is configured to execute the crude oil molecular conversion path determination program stored in the memory 520 to implement the following steps: determining the molecular composition of the crude oil; determining a separation product to which each molecule belongs after the crude oil is subjected to separation treatment by a separation device according to physical properties of various molecules in the molecular composition of the crude oil; inquiring a preset reaction rule set according to the molecular composition of the separated product input into the secondary processing device, generating a reaction network corresponding to the reaction process of the separated product and determining various reaction products output by the secondary processing device; and (3) performing oil blending operation on various reaction products according to a preset oil blending rule set, and determining the blended oil to which the molecular compositions of the various reaction products belong.
Wherein the method further comprises: and inquiring target molecules in the molecular composition of the separation product, the reaction network and the molecular composition of the blended oil product, and determining the separation product, the reaction network and/or the blended oil product containing the target molecules.
Wherein the molecular composition of the isolated product is shown; and/or, displaying the molecular composition of the reaction network and the reaction product; and/or, displaying the molecular composition of the blended oil.
Wherein displaying the reaction network comprises: and displaying the three-dimensional structure of the reaction network.
After the separation product, the reaction network and/or the blended oil product containing the target molecule are determined, the method further comprises the following steps: and identifying the position of the target molecule in the molecular composition of the separation product containing the target molecule, the reaction network and/or the molecular composition of the blended oil product.
Wherein identifying the location of the target molecule comprises: and marking the position of the target molecule by a preset first color in the molecular composition of the separation product containing the target molecule, the reaction network and/or the molecular composition of the blended oil product.
After the separation product, the reaction network and/or the blended oil product containing the target molecule are determined, the method further comprises the following steps: displaying a reaction path of the target molecule in a reaction network comprising the target molecule; wherein the reaction pathway comprises: a chemical reaction process in the reaction network, wherein the target molecule is used as an initial reactant; and/or a chemical reaction process with the target molecule as an intermediate product and/or a final product.
Wherein displaying a reaction path of the target molecule comprises: and displaying the reaction path of the target molecule in a line with a preset second color and/or second thickness in the reaction network.
Wherein, when displaying the reaction path of the target molecule, the method further comprises: determining a separation product and a blended oil product to which the target molecule belongs; linking an initial reactant of the reaction pathway of the target molecule to an isolated product comprising the initial reactant; connecting the final reaction product of the reaction path of the target molecule to a blend product comprising the final reaction product; displaying the coupled separated products, the reaction path and the blended oil product.
Wherein, according to the physical properties of various molecules in the molecular composition of the crude oil, determining the separation product of each molecule after the crude oil is subjected to the separation treatment by the separation device, comprises the following steps: according to the boiling points corresponding to various molecules in the molecular composition of the crude oil, determining a fraction product to which each molecule belongs after the crude oil is subjected to distillation cutting treatment by the atmospheric pressure reduction device.
Wherein the secondary processing device is of a type including: a catalytic cracker, a delayed coking unit, a residue hydrogenation unit, a hydrocracking unit, a diesel hydro-upgrading unit, a diesel hydrofining unit, an oil hydrofining unit, a catalytic reforming unit and an alkylation unit; wherein each secondary processing device corresponds to one reaction rule set.
Wherein, according to the molecule composition of the separation product of input secondary processing device, inquire the reaction rule set preserved, produce the reaction network that the reaction process of said separation product corresponds to, include: acquiring a reaction rule set corresponding to the secondary processing device; inquiring a reaction rule in a reaction rule set corresponding to the secondary processing device according to the molecular composition of the separation product; determining a reaction path corresponding to each molecule in the molecular composition of the separation product; and generating a reaction network corresponding to the reaction process of the separation product according to the reaction path corresponding to each molecule in the molecular composition of the separation product.
Wherein, according to the preset oil blending rule set, the oil blending operation is executed to various reaction products, including: acquiring oil blending formula information corresponding to a target brand in the oil blending rule set; and performing oil blending operation on various reaction products according to the oil blending formula information to obtain a blended oil product corresponding to the target grade.
Wherein determining the molecular composition of the crude oil comprises: determining the molecular composition of the crude oil by one or more of a comprehensive two-dimensional gas chromatography, a quadrupole gas chromatography-mass spectrometer detection method, a gas chromatography/field ionization-time-of-flight mass spectrometry detection method, a gas chromatography, a near infrared spectroscopy, a nuclear magnetic resonance spectroscopy, a Raman spectroscopy, a Fourier transform ion cyclotron resonance mass spectrometry, an electrostatic field orbitrap mass spectrometry, and an ion mobility mass spectrometry.
The embodiment of the invention also provides a storage medium. The storage medium herein stores one or more programs. Among others, the storage medium may include volatile memory, such as random access memory; the memory may also include non-volatile memory, such as read-only memory, flash memory, a hard disk, or a solid state disk; the memory may also comprise a combination of memories of the kind described above.
When the one or more programs in the storage medium are executable by the one or more processors to implement the crude oil molecular conversion path determination method described above.
Specifically, the processor is configured to execute a crude oil molecular conversion path determination program stored in the memory to implement the steps of: determining the molecular composition of the crude oil; determining a separation product to which each molecule belongs after the crude oil is subjected to separation treatment by a separation device according to physical properties of various molecules in the molecular composition of the crude oil; inquiring a preset reaction rule set according to the molecular composition of the separated product input into the secondary processing device, generating a reaction network corresponding to the reaction process of the separated product and determining various reaction products output by the secondary processing device; and (3) performing oil blending operation on various reaction products according to a preset oil blending rule set, and determining the blended oil to which the molecular compositions of the various reaction products belong.
Wherein the method further comprises: and inquiring target molecules in the molecular composition of the separation product, the reaction network and the molecular composition of the blended oil product, and determining the separation product, the reaction network and/or the blended oil product containing the target molecules.
Wherein the molecular composition of the isolated product is shown; and/or, displaying the molecular composition of the reaction network and the reaction product; and/or, displaying the molecular composition of the blended oil.
Wherein displaying the reaction network comprises: and displaying the three-dimensional structure of the reaction network.
After the separation product, the reaction network and/or the blended oil product containing the target molecule are determined, the method further comprises the following steps: and identifying the position of the target molecule in the molecular composition of the separation product containing the target molecule, the reaction network and/or the molecular composition of the blended oil product.
Wherein identifying the location of the target molecule comprises: and marking the position of the target molecule by a preset first color in the molecular composition of the separation product containing the target molecule, the reaction network and/or the molecular composition of the blended oil product.
After the separation product, the reaction network and/or the blended oil product containing the target molecule are determined, the method further comprises the following steps: displaying a reaction path of the target molecule in a reaction network comprising the target molecule; wherein the reaction pathway comprises: a chemical reaction process in the reaction network, wherein the target molecule is used as an initial reactant; and/or a chemical reaction process with the target molecule as an intermediate product and/or a final product.
Wherein displaying a reaction path of the target molecule comprises: and displaying the reaction path of the target molecule in a line with a preset second color and/or second thickness in the reaction network.
Wherein, when displaying the reaction path of the target molecule, the method further comprises: determining a separation product and a blended oil product to which the target molecule belongs; linking an initial reactant of the reaction pathway of the target molecule to an isolated product comprising the initial reactant; connecting the final reaction product of the reaction path of the target molecule to a blend product comprising the final reaction product; displaying the coupled separated products, the reaction path and the blended oil product.
Wherein, according to the physical properties of various molecules in the molecular composition of the crude oil, determining the separation product of each molecule after the crude oil is subjected to the separation treatment by the separation device, comprises the following steps: according to the boiling points corresponding to various molecules in the molecular composition of the crude oil, determining a fraction product to which each molecule belongs after the crude oil is subjected to distillation cutting treatment by the atmospheric pressure reduction device.
Wherein the secondary processing device is of a type including: a catalytic cracker, a delayed coking unit, a residue hydrogenation unit, a hydrocracking unit, a diesel hydro-upgrading unit, a diesel hydrofining unit, an oil hydrofining unit, a catalytic reforming unit and an alkylation unit; wherein each secondary processing device corresponds to one reaction rule set.
Wherein, according to the molecule composition of the separation product of input secondary processing device, inquire the reaction rule set preserved, produce the reaction network that the reaction process of said separation product corresponds to, include: acquiring a reaction rule set corresponding to the secondary processing device; inquiring a reaction rule in a reaction rule set corresponding to the secondary processing device according to the molecular composition of the separation product; determining a reaction path corresponding to each molecule in the molecular composition of the separation product; and generating a reaction network corresponding to the reaction process of the separation product according to the reaction path corresponding to each molecule in the molecular composition of the separation product.
Wherein, according to the preset oil blending rule set, the oil blending operation is executed to various reaction products, including: acquiring oil blending formula information corresponding to a target brand in the oil blending rule set; and performing oil blending operation on various reaction products according to the oil blending formula information to obtain a blended oil product corresponding to the target grade.
Wherein determining the molecular composition of the crude oil comprises: determining the molecular composition of the crude oil by one or more of a comprehensive two-dimensional gas chromatography, a quadrupole gas chromatography-mass spectrometer detection method, a gas chromatography/field ionization-time-of-flight mass spectrometry detection method, a gas chromatography, a near infrared spectroscopy, a nuclear magnetic resonance spectroscopy, a Raman spectroscopy, a Fourier transform ion cyclotron resonance mass spectrometry, an electrostatic field orbitrap mass spectrometry, and an ion mobility mass spectrometry.
The above description is only an example of the present invention, and is not intended to limit the present invention, and it is obvious to those skilled in the art that various modifications and variations can be made in the present invention. Any modification, equivalent replacement, or improvement made within the spirit and principle of the present invention should be included in the scope of the claims of the present invention.

Claims (19)

1. A method for determining a molecular conversion path of crude oil, comprising:
determining the molecular composition of the crude oil;
determining a separation product to which each molecule belongs after the crude oil is subjected to separation treatment by a separation device according to physical properties of various molecules in the molecular composition of the crude oil;
inquiring a preset reaction rule set according to the molecular composition of the separated product input into the secondary processing device, generating a reaction network corresponding to the reaction process of the separated product and determining various reaction products output by the secondary processing device;
and (3) performing oil blending operation on various reaction products according to a preset oil blending rule set, and determining the blended oil to which the molecular compositions of the various reaction products belong.
2. The method of claim 1, further comprising:
and inquiring target molecules in the molecular composition of the separation product, the reaction network and the molecular composition of the blended oil product, and determining the separation product, the reaction network and/or the blended oil product containing the target molecules.
3. The method of claim 2,
displaying the molecular composition of the isolated product; and/or the presence of a gas in the gas,
displaying the molecular composition of the reaction network and the reaction product; and/or the presence of a gas in the gas,
displaying the molecular composition of the blended oil product.
4. The method of claim 3, wherein displaying the reaction network comprises: and displaying the three-dimensional structure of the reaction network.
5. The method of claim 3, further comprising, after determining the separated product, reaction network, and/or blended oil product comprising the target molecule:
and identifying the position of the target molecule in the molecular composition of the separation product containing the target molecule, the reaction network and/or the molecular composition of the blended oil product.
6. The method of claim 5, wherein identifying the location of the target molecule comprises:
and marking the position of the target molecule by a preset first color in the molecular composition of the separation product containing the target molecule, the reaction network and/or the molecular composition of the blended oil product.
7. The method of claim 3, further comprising, after determining the separated product, reaction network, and/or blended oil product comprising the target molecule:
displaying a reaction path of the target molecule in a reaction network comprising the target molecule;
wherein the reaction pathway comprises: a chemical reaction process in the reaction network, wherein the target molecule is used as an initial reactant; and/or a chemical reaction process with the target molecule as an intermediate product and/or a final product.
8. The method of claim 7, wherein displaying the reaction path of the target molecule comprises:
and displaying the reaction path of the target molecule in a line with a preset second color and/or second thickness in the reaction network.
9. The method of claim 7, further comprising, while displaying the reaction path of the target molecule:
determining a separation product and a blended oil product to which the target molecule belongs;
linking an initial reactant of the reaction pathway of the target molecule to an isolated product comprising the initial reactant;
connecting the final reaction product of the reaction path of the target molecule to a blend product comprising the final reaction product;
displaying the coupled separated products, the reaction path and the blended oil product.
10. The method of claim 1, wherein determining, according to the physical properties of the various molecules in the molecular composition of the crude oil, the separation product to which each of the molecules belongs after the crude oil is subjected to the separation treatment by the separation device comprises:
according to the boiling points corresponding to various molecules in the molecular composition of the crude oil, determining a fraction product to which each molecule belongs after the crude oil is subjected to distillation cutting treatment by the atmospheric pressure reduction device.
11. The method according to claim 1, wherein the kind of the secondary processing device includes:
a catalytic cracker, a delayed coking unit, a residue hydrogenation unit, a hydrocracking unit, a diesel hydro-upgrading unit, a diesel hydrofining unit, an oil hydrofining unit, a catalytic reforming unit and an alkylation unit; wherein each secondary processing device corresponds to one reaction rule set.
12. The method according to claim 1 or 11, wherein the step of querying a preset reaction rule set according to the molecular composition of the separated product input into the secondary processing device to generate a reaction network corresponding to the reaction process of the separated product comprises:
acquiring a reaction rule set corresponding to the secondary processing device;
inquiring a reaction rule in a reaction rule set corresponding to the secondary processing device according to the molecular composition of the separation product;
determining a reaction path corresponding to each molecule in the molecular composition of the separation product;
and generating a reaction network corresponding to the reaction process of the separation product according to the reaction path corresponding to each molecule in the molecular composition of the separation product.
13. The method of claim 1, wherein performing an oil blending operation on the various reaction products according to a predetermined set of oil blending rules comprises:
acquiring oil blending formula information corresponding to a target brand in the oil blending rule set;
and performing oil blending operation on various reaction products according to the oil blending formula information to obtain a blended oil product corresponding to the target grade.
14. The method of claim 1, wherein determining the molecular composition of the crude oil comprises: determining the molecular composition of the crude oil by one or more of a comprehensive two-dimensional gas chromatography, a quadrupole gas chromatography-mass spectrometer detection method, a gas chromatography/field ionization-time-of-flight mass spectrometry detection method, a gas chromatography, a near infrared spectroscopy, a nuclear magnetic resonance spectroscopy, a Raman spectroscopy, a Fourier transform ion cyclotron resonance mass spectrometry, an electrostatic field orbitrap mass spectrometry, and an ion mobility mass spectrometry.
15. A crude oil molecular conversion path determination system, the system comprising:
an acquisition unit for determining the molecular composition of the crude oil;
a first processing unit, which is used for determining the separation product of each molecule after the crude oil is separated by the separation device according to the physical properties of various molecules in the molecular composition of the crude oil;
the second processing unit is used for inquiring a preset reaction rule set according to the molecular composition of the separated product input into the secondary processing device, generating a reaction network corresponding to the reaction process of the separated product and determining various reaction products output by the secondary processing device;
and the third processing unit is used for performing oil blending operation on various reaction products according to a preset oil blending rule set and determining the blended oil to which the molecular compositions of the various reaction products belong.
16. The determination system of claim 15, further comprising:
and the fourth processing unit is used for inquiring the target molecule in the molecular composition of the separation product, the reaction network and the molecular composition of the blended oil product and determining the separation product, the reaction network and/or the blended oil product containing the target molecule.
17. The determination system as claimed in claim 15, wherein the first processing unit is specifically configured to determine a fraction product to which each molecule belongs after the crude oil is subjected to the distillative cutting process, according to boiling points corresponding to the respective molecules in the molecular composition of the crude oil.
18. A crude oil molecular conversion path determining device is characterized by comprising a processor, a memory; the processor is configured to execute the crude oil molecular conversion path determination program stored in the memory to implement the crude oil molecular conversion path determination method according to any one of claims 1 to 14.
19. A storage medium storing one or more programs executable by one or more processors to perform the crude oil molecular conversion path determination method of any one of claims 1-14.
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Cited By (4)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
CN115831256A (en) * 2023-02-20 2023-03-21 新疆独山子石油化工有限公司 Molecular horizontal reaction kinetic model construction method and device and storage medium
CN115862760A (en) * 2023-02-20 2023-03-28 新疆独山子石油化工有限公司 Molecular reaction trend optimization method and device, equipment and storage medium
CN116013425A (en) * 2023-02-20 2023-04-25 新疆独山子石油化工有限公司 Molecular level refining process model construction method and device and storage medium
CN116410772A (en) * 2021-12-31 2023-07-11 中国石油天然气股份有限公司 Crude oil distillation cutting method, device, equipment and storage medium

Citations (5)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
US5774381A (en) * 1992-03-04 1998-06-30 Meier; Paul F. Modeling and simulation of catalytic cracking
CN108707473A (en) * 2018-04-25 2018-10-26 清华大学 A kind of hydrocracking process modeling method based on structure directing lump
CN109698014A (en) * 2018-09-25 2019-04-30 中国石油天然气股份有限公司 The prediction technique of catalytic reformate
CN109777528A (en) * 2019-03-20 2019-05-21 杭州辛孚能源科技有限公司 A kind of molecular level diesel oil accord method
US20190228843A1 (en) * 2018-01-19 2019-07-25 Aspen Technology, Inc. Molecule-Based Equation Oriented Reactor Simulation System And Its Model Reduction

Patent Citations (5)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
US5774381A (en) * 1992-03-04 1998-06-30 Meier; Paul F. Modeling and simulation of catalytic cracking
US20190228843A1 (en) * 2018-01-19 2019-07-25 Aspen Technology, Inc. Molecule-Based Equation Oriented Reactor Simulation System And Its Model Reduction
CN108707473A (en) * 2018-04-25 2018-10-26 清华大学 A kind of hydrocracking process modeling method based on structure directing lump
CN109698014A (en) * 2018-09-25 2019-04-30 中国石油天然气股份有限公司 The prediction technique of catalytic reformate
CN109777528A (en) * 2019-03-20 2019-05-21 杭州辛孚能源科技有限公司 A kind of molecular level diesel oil accord method

Non-Patent Citations (1)

* Cited by examiner, † Cited by third party
Title
祝然: "结构导向集总新方法构建催化裂化动力学模型及其应用研究", 《中国优秀博士学位论文全文数据库 工程科技Ⅰ辑》 *

Cited By (6)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
CN116410772A (en) * 2021-12-31 2023-07-11 中国石油天然气股份有限公司 Crude oil distillation cutting method, device, equipment and storage medium
CN116410772B (en) * 2021-12-31 2024-04-26 中国石油天然气股份有限公司 Crude oil distillation cutting method, device, equipment and storage medium
CN115831256A (en) * 2023-02-20 2023-03-21 新疆独山子石油化工有限公司 Molecular horizontal reaction kinetic model construction method and device and storage medium
CN115862760A (en) * 2023-02-20 2023-03-28 新疆独山子石油化工有限公司 Molecular reaction trend optimization method and device, equipment and storage medium
CN116013425A (en) * 2023-02-20 2023-04-25 新疆独山子石油化工有限公司 Molecular level refining process model construction method and device and storage medium
CN115862760B (en) * 2023-02-20 2023-06-06 新疆独山子石油化工有限公司 Molecular reaction trend optimization method and device, equipment and storage medium

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