CN115841851A

CN115841851A - Method and device for constructing hydrocracking molecular reaction rule

Info

Publication number: CN115841851A
Application number: CN202310133373.5A
Authority: CN
Inventors: 王杭州; 涂连涛; 余顺; 张四清; 陈起; 纪晔; 张春秀; 孙兰霞; 刘一心; 关敬军
Original assignee: Xinjiang Dushanzi Petrochemical Co ltd; Petrochina Co Ltd
Current assignee: Xinjiang Dushanzi Petrochemical Co ltd; Petrochina Co Ltd
Priority date: 2023-02-20
Filing date: 2023-02-20
Publication date: 2023-03-24
Anticipated expiration: 2043-02-20
Also published as: CN115841851B

Abstract

The invention relates to a method and a device for constructing a hydrocracking molecular-level reaction rule, wherein the method comprises the following steps: performing molecular composition characterization on the crude oil data based on an oil refining process to obtain raw material molecular composition data and raw material physical property data of a hydrocracking raw material; constructing and initializing a hydrocracking molecular reaction model for simulating a reaction process; according to the raw material molecular composition data, the raw material physical property data and preset reaction conditions, operating a hydrocracking molecular-level reaction model to obtain product physical property data and product yield of a simulated output product; and updating at least one of the reaction rule set and the initial reaction rate constant according to the starting state of the initial reaction rule, the first difference between the product physical property data and the actual product physical property data and the second difference between the product yield and the actual product yield until the first difference and the second difference meet preset requirements, and taking the updated reaction rule set as a constructed target reaction rule set.

Description

Method and device for constructing hydrocracking molecular level reaction rule

Technical Field

The disclosure relates to the technical field of petroleum processing and computer, in particular to a method and a device for constructing a hydrocracking molecular reaction rule.

Background

In the modern oil refining technology, hydrocracking is a process for reducing more than 10% of molecules in raw oil by hydrogenation reaction. The hydrocracking raw materials have wide range, including fractions such as diesel oil, wax oil and the like, and products have various types and good quality, including: the liquefied gas, the light naphtha, the heavy naphtha, the aviation kerosene, the diesel oil and the tail oil are high-quality cracking raw materials and are used for producing basic chemical raw materials such as ethylene, propylene, butadiene and the like; the heavy naphtha is a high-quality reforming raw material and is used for producing basic chemical raw materials such as benzene, toluene, xylene and the like; the-35 # (indicating that the applicable minimum temperature is 35 ℃ below zero) produced by hydrocracking low-freezing diesel oil and aviation kerosene are high value-added products.

The molecular management technology in the oil refining process is an effective method for realizing the efficient conversion of crude oil resources to high value-added products, and is an important means for meeting increasingly strict requirements on the deterioration of the crude oil resources and environmental protection. In recent years, with the rapid development of modern analysis technology and computer technology, the development of molecular management technology is taken as an important technical research and development direction by major refining enterprises at home and abroad. At present, the research on the molecular management technology of the oil refining process at home and abroad mainly focuses on the aspects of raw material molecular composition analysis and unit process simulation modeling of the oil refining processing process. However, to achieve the maximum utilization of crude oil resources, it is most important to achieve the optimal configuration of crude oil molecules in the oil refining process, so as to achieve the maximum benefit. Therefore, the molecular-level simulation and optimization technology of the refinery process is an important research content of the molecular management technology of the refinery process.

Brief introduction of the hydrocracking unit process flow: the raw oil is preheated by a heat exchange network and then mixed with the hot circulating hydrogen from a circulating hydrogen heating furnace, and then enters the top of a reactor, the upper part of the reactor is a refining bed layer, the lower part of the reactor is a cracking bed layer, cold hydrogen is injected into both the refining bed layer and the cracking bed layer, and the reaction temperature is controlled. The refining bed layer is used for removing impurity elements such as O, N, S, metal and the like in the raw oil and carrying out olefin saturation and partial aromatic saturation reaction. The cracking bed layer is used for carrying out the hydrocracking reaction of the hydrocarbons, cracking large molecules into small molecules and simultaneously carrying out the isomerization reaction. The reaction product is discharged from the bottom of the reactor, exchanges heat with materials such as recycle hydrogen and raw oil and then enters a hot high-pressure separator, the gas phase at the top of the hot high-pressure separator exchanges heat with the raw oil and then enters high-pressure air cooling, the oil gas at the outlet of the high-pressure air cooling enters a cold high-pressure separator, the recycle hydrogen at the top of the cold high-pressure separator enters a recycle hydrogen compressor, and the pressurized recycle hydrogen enters a heating furnace and circulates in a reaction system. The oil phase of the cold high-pressure separator enters a cold low-pressure separator for flash evaporation, and the gas phase of the cold low-pressure separator is used as low-pressure gas to be desulfurized and then processed downstream, so that hydrogen in the low-pressure gas is recovered. And removing hydrogen sulfide from the oil phase of the cold low-pressure separator. The oil phase of the hot high-pressure separator is decompressed by a hydraulic turbine and then is subjected to flash evaporation by a hot low-pressure separator, the gas phase at the top of the hot low-pressure separator is subjected to air cooling and then is subjected to cooling by a low-pressure separator, and the oil phase of the hot low-pressure separator is subjected to hydrogen sulfide stripping tower. After hydrogen sulfide is removed from the reaction product oil in a stripping tower, the tower bottom oil enters a fractionating tower after being preheated by a heating furnace and is cut into heavy naphtha, aviation kerosene, diesel oil and tail oil. The non-condensable gas at the top of the stripping tower is used as the hydrogenation dry gas, and is subjected to downstream processing after desulfurization, and C3-C5 components in the gas are recovered. The top oil of the stripping tower enters a debutanizer to be separated into liquefied gas and light naphtha.

At present, the simulation software of the chemical process adopts the traditional lumped method for the representation of petroleum, fractions thereof and products, cuts the petroleum into virtual components, predicts the physical properties according to the boiling point range of the virtual components, and constructs a lumped reaction model. The method cannot describe the structure of the combination of elements such as C, H, O, N, S and the like in the raw oil and the product from the molecular level, cannot construct a reaction kinetic model from the molecular level, and cannot obtain the accurate yield and physical properties of a reaction product through simulating the reaction process, so that the device optimization is difficult to guide.

Published patent CN108707473B: the 'hydrocracking process modeling method based on structure-oriented aggregation' involves the use of 21 structure vectors, and 54 reaction rules are constructed, wherein 24 reaction rules are hydrofined, and 30 reaction rules are hydrocracked. Compared with the classical structure vectors of a structure-oriented lumped method, the method uses more specific structure vectors such AS AS (thiophene ring), AN1 (pyridine ring), AN2 (pyrrole ring) and the like, does not use structure vectors such AS RS (thiol), NN (ring structure nitrogen), RN (amine) and the like, and has the defect that raw material molecules cannot be comprehensively characterized. The model comprises 54 reaction rules, the number of the reaction rules is large, the calculation speed of the reaction model is influenced, the calculation time of the model is too long, the intelligent application of the model is not facilitated, and the requirement of online real-time optimization of the device cannot be met.

Disclosure of Invention

To solve or at least partially solve the technical problems found in: in the process of performing molecular-level simulation on an oil refining processing process, most model construction or optimization methods adopt fixed reaction rules, the number of some reaction rules is too large, the calculation speed of a reaction model is influenced, the calculation time of the model is too long, the intelligent application of the model is not facilitated, and the requirement of online real-time optimization of the device cannot be met; the embodiment of the disclosure provides a method and a device for constructing a hydrocracking molecular level reaction rule.

In a first aspect, embodiments of the present disclosure provide a method for constructing a hydrocracking molecular-scale reaction rule. The construction method comprises the following steps: performing molecular composition characterization on the crude oil data based on an oil refining process to obtain raw material molecular composition data and raw material physical property data of a hydrocracking raw material; constructing and initializing a hydrocracking molecular reaction model for simulating a reaction process, wherein the hydrocracking molecular reaction model comprises the following steps: a hydrocracking reaction rule set and a kinetic equation, wherein in an initialization state, the reaction rule set comprises a plurality of initial reaction rules of a hydrocracking reaction, and an initial reaction rate constant associated with the initial reaction rules is preset in the kinetic equation; operating the hydrocracking molecular-level reaction model according to the raw material molecular composition data, the raw material physical property data and preset reaction conditions to obtain product physical property data and product yield of a simulated output product; and updating at least one of the reaction rule set and the initial reaction rate constant according to the starting state of the initial reaction rule, the first difference between the product physical property data and the actual product physical property data and the second difference between the product yield and the actual product yield until the first difference and the second difference meet preset requirements, and taking the updated reaction rule set as a constructed target reaction rule set. The target reaction rule comprises a reactant selection rule and a reaction product generation rule; an effective molecular library is set.

In some embodiments of the present disclosure, updating at least one of the reaction rule set and the initial reaction rate constant according to the enabled status of the initial reaction rule, the first difference between the physical property data of the product and the physical property data of the actual product, and the second difference between the product yield and the actual product yield until the first difference and the second difference satisfy a predetermined requirement, includes: determining whether a target reaction rule which is not enabled exists according to the enabling state of the initial reaction rule; under the condition that the target reaction rule exists, the target reaction rule is adjusted until the adjusted reaction rules are all started; in the case that the initial reaction rule or the adjusted reaction rule is all in the enabled state, the following steps are executed: determining whether the first difference and the second difference meet a preset requirement; under the condition that at least one of the first gap and the second gap does not meet the preset requirement, adjusting the initial reaction rate constant, operating the hydrocracking molecular-level reaction model according to the adjusted reaction rate constant, and detecting the corresponding first gap and second gap after adjustment; under the condition that the first difference and the second difference corresponding to the adjusted reaction rate constant are detected to change along with the adjustment of the reaction rate constant, the reaction rate constant is adjusted according to the change trend, so that the first difference and the second difference corresponding to the adjusted reaction rate meet the preset requirement; and under the condition that the first gap and the second gap corresponding to the adjusted reaction rate constant are not changed along with the adjustment of the reaction rate constant, continuously adjusting the initial reaction rule or the adjusted reaction rule in the starting state until the first gap and the second gap corresponding to the reaction rule after the adjustment of the reaction rule are continuously carried out meet preset requirements.

In some embodiments of the present disclosure, in the presence of the target reaction rule, adjusting the target reaction rule includes: under the condition that a target reaction rule which is not started exists, acquiring target raw material molecule composition data corresponding to the target reaction rule; judging whether the target raw material molecule composition data can be used as a reactant according to a reactant selection rule in the target reaction rule; if the judgment result is yes, checking whether the generation rule of the reaction product meets all mappings of the expected reaction product relative to the structure vector of the reactant; if the result of the check is yes, checking whether all theoretical reaction products obtained according to the reaction product generation rule exist in the effective molecule library; under the condition that the verification result is negative, adjusting or deleting the branch product generation rule corresponding to the target theoretical reaction product which does not exist in the effective molecule library, so that all the theoretical reaction products obtained corresponding to the adjusted reaction product generation rule exist in the effective molecule library; wherein the branch product generation rule is a branch execution rule in the reaction product generation rule.

In some embodiments of the present disclosure, the method further comprises: under the condition that the judgment result is negative, the reactant selection rule is adjusted, so that the adjusted reactant selection rule can be used as a reactant after screening the target raw material molecule composition data; and if the checking result is negative, adjusting the reaction product generation rule so that the adjusted reaction product generation rule meets all mappings of the expected reaction product relative to the reactant structure vector.

In some embodiments of the present disclosure, the adjusting the initial reaction rule or the adjusted reaction rule in the enabled state further includes: for each current reaction rule of the above initial reaction rule or adjusted reaction rule in the enabled state, performing the following steps: obtaining raw material molecule composition data corresponding to the current reaction rule; judging whether the raw material molecule composition data can be used as a reactant according to a reactant selection rule corresponding to the current reaction rule; if so, checking whether a reaction product generation rule corresponding to the current reaction rule meets all mappings of expected reaction products relative to reactant structure vectors; if the result of the check is yes, checking whether all theoretical reaction products obtained according to the reaction product generation rule exist in the effective molecule library; under the condition that the verification result is negative, adjusting or deleting the branch product generation rule corresponding to the target theoretical reaction product which does not exist in the effective molecular library, so that all theoretical reaction products obtained corresponding to the adjusted reaction product generation rule exist in the effective molecular library; wherein the branch product generation rule is a branch execution rule in the reaction product generation rule.

In some embodiments of the present disclosure, the adjusting the initial reaction rule or the adjusted reaction rule in the enabled state further includes: under the condition that the judgment result is negative, the reactant selection rule is adjusted, so that the adjusted reactant selection rule can be used as a reactant after screening the raw material molecule composition data; and if the checking result is negative, adjusting the reaction product generation rule so that the adjusted reaction product generation rule meets all mappings of the expected reaction product relative to the reactant structure vector.

In some embodiments of the disclosure, the above characterizing the molecular composition of the crude oil data based on the oil refining process to obtain the feedstock molecular composition data and feedstock physical property data of the hydrocracking feedstock comprises: performing molecular analysis on crude oil data according to a mapping relation between crude oil data and crude oil molecular composition pre-stored in a crude oil molecular database to obtain crude oil molecular composition data, wherein the crude oil data comprises crude oil property data, real boiling point narrow fraction data and wide fraction data; according to the crude oil fraction cutting method for simulating the atmospheric and vacuum distillation device based on the constructed crude oil cutting module, crude oil molecule composition data is used as a feed material, and cutting is carried out according to the actual boiling point ranges of naphtha, a first distillation normal line, a second distillation normal line, a third distillation normal line, light wax oil, heavy wax oil and residual oil, so as to obtain the respective molecule composition data and physical property data of the naphtha, the first distillation normal line, the second distillation normal line, the third distillation normal line, the light wax oil, the heavy wax oil and the residual oil; and (2) constructing a raw material mixing module, wherein the raw material comprises delayed coking light wax oil and catalytic cracking diesel oil molecular composition data, and mixing the light wax oil, the delayed coking light wax oil and the catalytic cracking diesel oil molecular composition data according to a set proportion based on the constructed raw material mixing module to obtain the raw material molecular composition data and the raw material physical property data of the hydrocracking mixed raw material. Illustratively, the set ratio is: distillation in a normal line: distillation normal line: light wax oil: delayed coking light wax oil: catalytic cracking diesel =4:8:78:5:5.

in some embodiments of the present disclosure, the method further comprises: determining the set target product yield and the physical properties of the target product as optimization targets; running the hydrocracking molecular-level reaction model according to the target reaction rule set, and performing regression iteration solution on a reaction rate constant; under the condition that an optimal solution exists in iteration, determining the optimal solution as an optimal reaction rate constant corresponding to each target reaction rule in the target reaction rule set, and constructing an optimized hydrocracking molecular-level reaction model according to the target reaction rule set and the optimal reaction rate constant; and under the condition that the optimal solution does not exist in the iteration, continuously adjusting the reaction rules in the target reaction rule set until the adjusted target reaction rules correspondingly have the optimal solution in the iteration.

In a second aspect, embodiments of the present disclosure provide an apparatus for constructing hydrocracking molecular scale reaction rules. The above-mentioned construction apparatus comprises: the device comprises a raw material characterization module, a model initialization module, a model operation module and an updating module. The raw material characterization module is used for performing molecular composition characterization on the crude oil data based on an oil refining process to obtain raw material molecular composition data and raw material physical property data of the hydrocracking raw material. The model initialization module is used for constructing and initializing a hydrocracking molecular-level reaction model for simulating a reaction process, and the hydrocracking molecular-level reaction model comprises: the hydrocracking reaction rule set comprises a plurality of initial reaction rules of the hydrocracking reaction in an initialization state, and an initial reaction rate constant associated with the initial reaction rules is preset in the kinetic equation. The model operation module is connected with the raw material characterization module and used for operating the hydrocracking molecular-level reaction model according to the raw material molecular composition data, the raw material physical property data and preset reaction conditions to obtain product physical property data and product yield of a simulation output product. The updating module is connected with the model initializing module and the model operating module, and is used for acquiring the starting state of the initial reaction rule, the first difference between the product physical property data and the actual product physical property data, and the second difference between the product yield and the actual product yield, updating at least one of the reaction rule set and the initial reaction rate constant according to the starting state of the initial reaction rule, the first difference between the product physical property data and the actual product physical property data, and the second difference between the product yield and the actual product yield until the first difference and the second difference meet preset requirements, and taking the updated reaction rule set as a constructed target reaction rule set.

In some embodiments of the present disclosure, the target reaction rules include reactant selection rules and reaction product generation rules. In some embodiments of the present disclosure, a setup module is included for setting up the library of valid molecules.

In some embodiments of the disclosure, the update module includes: the system comprises a starting state determining module, a first rule adjusting module, an iteration judging module, a reaction rate constant adjusting module and a second rule adjusting module. The enabling state determining module is used for determining whether the target reaction rule which is not enabled exists according to the enabling state of the initial reaction rule. The first rule adjusting module is configured to adjust the target reaction rule until all the adjusted reaction rules are enabled under the condition that the target reaction rule exists. The iteration judgment module is used for determining whether the first gap and the second gap meet preset requirements or not under the condition that the initial reaction rule or the adjusted reaction rule are all in an enabled state. The reaction rate constant adjusting module is used for adjusting the initial reaction rate constant under the condition that at least one of the first difference and the second difference does not meet the preset requirement, operating the hydrocracking molecular-level reaction model according to the adjusted reaction rate constant, and detecting the corresponding first difference and second difference after adjustment; and under the condition that the first difference and the second difference corresponding to the adjusted reaction rate constant are detected to change along with the adjustment of the reaction rate constant, adjusting the reaction rate constant according to the change trend, so that the first difference and the second difference corresponding to the adjusted reaction rate meet the preset requirement. The second rule adjusting module is configured to, when it is detected that the first difference and the second difference corresponding to the adjusted first rule do not change with the adjustment of the reaction rate constant, continue to adjust the initial reaction rule or the adjusted reaction rule in the enabled state until the first difference and the second difference corresponding to the reaction rule after continuing to adjust meet a preset requirement.

In some embodiments of the disclosure, the first rule adjusting module includes: the device comprises a first data acquisition module, a first screening rule checking module, a first product generation rule checking module, a first product existence checking module and a first rule positioning adjustment module. The first data acquisition module is used for acquiring the target raw material molecule composition data corresponding to the target reaction rule under the condition that the target reaction rule which is not started yet exists. The first screening rule checking module is connected with the first data acquisition module and used for judging whether the target raw material molecule composition data can be used as a reactant according to a reactant selection rule in the target reaction rule. The first product generation rule checking module is connected with the first screening rule checking module and is used for checking whether the reaction product generation rule meets all mappings of expected reaction products relative to the reactant structure vectors under the condition that the judgment result is yes. And the first product existence checking module is connected with the first product generation rule checking module and used for checking whether all theoretical reaction products obtained according to the reaction product generation rule exist in the effective molecular library or not under the condition that the checking result is yes. The first rule positioning adjustment module is connected with the first product existence verification module and is used for adjusting or deleting a branch product generation rule corresponding to a target theoretical reaction product which does not exist in the effective molecular library under the condition that the verification result is negative, so that all theoretical reaction products obtained corresponding to the adjusted reaction product generation rule exist in the effective molecular library; wherein the branch product generation rule is a branch execution rule in the reaction product generation rule.

In some embodiments of the disclosure, the first rule positioning adjustment module is further configured to: under the condition that the judgment result is negative, the reactant selection rule is adjusted, so that the adjusted reactant selection rule can be used as a reactant after screening the target raw material molecule composition data; and if the checking result is negative, adjusting the reaction product generation rule so that the adjusted reaction product generation rule meets all mappings of the expected reaction product relative to the reactant structure vector.

In some embodiments of the disclosure, the second rule adjusting module includes: the system comprises a second data acquisition module, a second screening rule checking module, a second product generation rule checking module, a second product existence checking module and a second rule positioning and adjusting module. The second data acquisition module is used for acquiring raw material molecule composition data corresponding to the current reaction rule aiming at each current reaction rule in the initial reaction rule or the adjusted reaction rule in the starting state. The second screening rule checking module is connected with the second data acquisition module and used for judging whether the raw material molecule composition data can be used as a reactant according to a reactant selection rule corresponding to the current reaction rule. And the second product generation rule checking module is connected with the second screening rule checking module and is used for checking whether the reaction product generation rule corresponding to the current reaction rule meets all mappings of expected reaction products relative to the reactant structure vector under the condition that the judgment result is yes. And the second product existence checking module is connected with the second product generation rule checking module and used for checking whether all theoretical reaction products obtained according to the reaction product generation rule exist in the effective molecular library or not under the condition that the checking result is yes. The second rule positioning adjustment module is connected with the second product existence verification module and is used for adjusting or deleting the branch product generation rule corresponding to the target theoretical reaction product which does not exist in the effective molecular library under the condition that the verification result is negative, so that all theoretical reaction products obtained corresponding to the adjusted reaction product generation rule exist in the effective molecular library; wherein the branch product generation rule is a branch execution rule in the reaction product generation rule.

In some embodiments of the disclosure, the second rule positioning adjustment module is further configured to: under the condition that the judgment result is negative, the reactant selection rule is adjusted, so that the adjusted reactant selection rule can be used as a reactant after screening the raw material molecule composition data; and if the checking result is negative, adjusting the reaction product generation rule so that the adjusted reaction product generation rule meets all mappings of the expected reaction product relative to the reactant structure vector.

In some embodiments of the disclosure, the raw material characterization module includes: the device comprises a crude oil molecule characterization module, a crude oil cutting module and a raw material mixing module. The crude oil molecule characterization module is used for performing molecular analysis on crude oil data according to a mapping relation between the crude oil data and crude oil molecule components stored in advance in a crude oil molecule database to obtain crude oil molecule component data, wherein the crude oil data comprises crude oil property data, real boiling point narrow fraction data and wide fraction data. The crude oil cutting module is connected with the crude oil molecule characterization module and used for simulating a crude oil fraction cutting method of an atmospheric and vacuum distillation device, crude oil molecule composition data is used as a feed material, cutting is carried out according to the actual boiling point ranges of naphtha, a first distillation normal line, a second distillation normal line, a third distillation normal line, light wax oil, heavy wax oil and residual oil, and molecular composition data and physical property data of the naphtha, the first distillation normal line, the second distillation normal line, the third distillation normal line, the light wax oil, the heavy wax oil and the residual oil are obtained. The raw material mixing module is connected with the crude oil cutting module and is used for mixing molecular composition data of the distillation common first line, the distillation common third line, the light wax oil, the delayed coking light wax oil and the catalytic cracking diesel oil according to a set proportion to obtain raw material molecular composition data and raw material physical property data of the hydrocracking mixed raw material.

In some embodiments of the present disclosure, the above constructing apparatus further includes: the optimization system comprises an optimization target determining module, a regression module and an optimization model generating module. The optimization target determination module is used for determining the set target product yield and the target product physical property as optimization targets. The regression module is connected with the optimization target determination module and is used for operating the hydrocracking molecular reaction model according to the target reaction rule set and performing regression iteration solution on the reaction rate constant. And the optimization model generation module is connected with the regression module and is used for determining the optimal solution as the optimal reaction rate constant corresponding to each target reaction rule in the target reaction rule set under the condition that the optimal solution exists in an iteration mode, and constructing the optimized hydrocracking molecular-level reaction model according to the target reaction rule set and the optimal reaction rate constant. Wherein, the update module is further configured to: and under the condition that the optimal solution does not exist in the iteration, continuously adjusting the reaction rules in the target reaction rule set until the adjusted target reaction rules correspondingly have the optimal solution in the iteration.

In a third aspect, embodiments of the present disclosure provide an electronic device. The electronic equipment comprises 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; and the processor is used for realizing the construction method of the hydrocracking molecular reaction rule when executing the program stored in the memory.

In a fourth aspect, embodiments of the present disclosure provide a computer-readable storage medium. The computer readable storage medium stores a computer program, and the computer program, when executed by a processor, implements the method for constructing the hydrocracking molecular scale reaction rule as described above.

The technical scheme provided by the embodiment of the disclosure at least has part or all of the following advantages:

the method comprises the steps of performing molecular composition characterization on crude oil data based on an oil refining process to obtain raw material molecular composition data and raw material physical property data, bringing an initial reaction rule into a hydrocracking molecular-level reaction model for calculation, and simulating and outputting product physical property data and product yield of a product.

Drawings

The accompanying drawings, which are incorporated in and constitute a part of this specification, illustrate embodiments consistent with the present disclosure and together with the description, serve to explain the principles of the disclosure.

In order to more clearly illustrate the embodiments of the present disclosure or the technical solutions in the prior art, the drawings needed to be used in the description of the embodiments or the related art will be briefly described below, and it is obvious for those skilled in the art to obtain other drawings without inventive exercise.

FIG. 1 schematically illustrates a flow diagram of a method of constructing a hydrocracking molecular scale reaction rule according to an embodiment of the present disclosure;

fig. 2 schematically shows a detailed implementation flowchart of step S140 according to an embodiment of the present disclosure;

FIG. 3 schematically illustrates a flow diagram of a specific implementation of a method of building a hydrocracking molecular scale reaction rule according to an embodiment of the present disclosure;

FIG. 4 schematically illustrates a flow diagram of a specific implementation of a method of building a hydrocracking molecular scale reaction rule according to another embodiment of the disclosure;

FIG. 5 schematically illustrates a block diagram of a building block for a hydrocracking molecular scale reaction regime according to an embodiment of the present disclosure;

fig. 6 schematically shows a block diagram of an electronic device provided in an embodiment of the present disclosure.

Detailed Description

According to the method for constructing the hydrocracking molecular reaction rule, 24 molecular structure vectors are used according to the oil refining molecular management thought, the reaction rule is adjusted through the starting state based on the reaction rule and the difference between the result of model simulation output and the actual result, 21 reaction rules which accurately reflect the hydrocracking process are constructed, the hydrocracking reaction process is described by fewer reaction rules, the hydrocracking molecular reaction model is rapidly calculated, and the intelligent application requirement of the model is met.

To make the objects, technical solutions and advantages of the embodiments of the present disclosure more clear, the technical solutions of the embodiments of the present disclosure will be described clearly and completely with reference to the drawings in the embodiments of the present disclosure, and it is obvious that the described embodiments are some embodiments of the present disclosure, but not all embodiments. All other embodiments, which can be derived by a person skilled in the art from the embodiments disclosed herein without making any creative effort, shall fall within the protection scope of the present disclosure.

A first exemplary embodiment of the present disclosure provides a method of constructing a hydrocracking molecular scale reaction rule. The above construction method may be performed by an electronic device having computing capabilities.

Fig. 1 schematically illustrates a flow diagram of a method of constructing a hydrocracking molecular scale reaction rule according to an embodiment of the present disclosure.

Referring to fig. 1, a method for constructing a hydrocracking molecular reaction rule provided in an embodiment of the present disclosure includes the following steps: s110, S120, S130 and S140.

In step S110, the molecular composition characterization is performed on the crude oil data based on the oil refining process to obtain feedstock molecular composition data and feedstock physical property data of the hydrocracking feedstock.

The molecular composition characterization method utilizes 24 structure increment fragments to characterize the basic structure of the complex hydrocarbon molecules. Any one petroleum molecule can be represented by a set of specific structural increment segments. The molecular composition characterization method belongs to the lump on the molecular scale, reduces the number of molecules in an actual system from millions to thousands, and greatly reduces the complexity of simulation. The characterization method can represent alkanes and cycloalkanes, and can also represent alkenes or cycloalkenes as intermediate products or secondary reaction products, and also considers heteroatom compounds containing sulfur, nitrogen, oxygen and the like, not only to complex aromatic structures containing 50 to 60 carbon atoms. The molecular composition characterization method can be used for physical property calculation of petroleum molecules and can also be used for description of complex reaction processes. Based on a molecular composition characterization method, a physical property calculation method of the petroleum fraction consisting of hydrocarbon molecules can be developed by combining detailed analysis data of the petroleum fraction, and corresponding molecular structure and composition data are analyzed aiming at domestic main self-produced crude oil. On the basis, the simulation and optimization research of the molecular-level oil refining processing process is carried out.

In some embodiments of the present disclosure, in the step S110, performing molecular composition characterization on the crude oil data based on the oil refining process to obtain feedstock molecular composition data and feedstock physical property data of the hydrocracking feedstock, the method includes the following sub-steps: s110a, S110b and S110c.

In the substep S110a, molecular analysis of the crude oil data is performed according to a mapping relationship between crude oil data and crude oil molecular composition pre-stored in a crude oil molecular database to obtain crude oil molecular composition data, wherein the crude oil data includes crude oil property data, real boiling point narrow fraction data and wide fraction data.

In the substep S110b, a crude oil fraction cutting method of an atmospheric and vacuum distillation device is simulated based on the constructed crude oil cutting module, crude oil molecular composition data is used as a feed material, and cutting is performed according to actual boiling point ranges of naphtha, distillation first-line, distillation second-line, distillation third-line, light wax oil, heavy wax oil and residual oil, so as to obtain molecular composition data and physical property data of each of the naphtha, the distillation first-line, the distillation second-line, the distillation third-line, the light wax oil, the heavy wax oil and the residual oil.

In the substep S110c, based on the constructed raw material mixing module, the molecular composition data of the distillation normal first line, the distillation normal third line, the light wax oil, the delayed coking light wax oil and the catalytic cracking diesel oil are mixed according to a set proportion, so as to obtain the raw material molecular composition data and the raw material physical property data of the hydrocracking mixed raw material.

For example, in some embodiments, the python language is used to construct the corresponding executables for the crude oil cutting module and the feedstock mixing module.

In step S120, a hydrocracking molecular-level reaction model for simulating a reaction process is constructed and initialized, where the hydrocracking molecular-level reaction model includes: the hydrocracking reaction rule set comprises a plurality of initial reaction rules of the hydrocracking reaction in an initialization state, and an initial reaction rate constant associated with the initial reaction rules is preset in the kinetic equation.

In some embodiments, the reaction rules and reaction kinetics equations for hydrocracking are constructed using the python language. The reaction rate constant k is associated with the reaction rule.

The initial reaction rules may be those found for hydrocracking based on available literature. In the initialization state, the number of initial reaction rules contained in the hydrocracking reaction rule set is not limited, the reaction rules are adjusted subsequently to ensure that the updated reaction rules in the reaction rule set can relatively accurately express the crude oil molecule refining process, and meanwhile, the number of the rules is reduced as much as possible to ensure the online execution efficiency of the model.

Reaction rate and reaction rate constant calculation formula:

wherein r represents a reaction rate, k isShowing the reaction rate constant, c _i Denotes the concentration of the i component, α _i Representing the reaction order of the components, A representing a pre-factor, E representing activation energy, R representing a thermodynamic constant, and T representing a thermodynamic temperature.

And constructing a reaction kinetics program by using a python language, and associating a reaction rate constant calculation formula for each reaction rule.

In step S130, the hydrocracking molecular-level reaction model is run according to the raw material molecular composition data, the raw material physical property data, and preset reaction conditions, so as to obtain product physical property data and product yield of the simulation output product.

In some embodiments, the preset reaction conditions include, but are not limited to: reaction temperature, pressure, reactor volume and throughput, etc.

In some embodiments, in the process of operating the hydrocracking molecular-scale reaction model, the feedstock molecular composition data and the feedstock physical property data of the hydrocracking feedstock are used as reactant input data of the hydrocracking molecular-scale reaction model, the preset reaction conditions are used as reaction conditions of the hydrocracking molecular-scale reaction model, the feedstock is screened and processed according to a plurality of initial reaction rules and reaction rate constants corresponding to the initial reaction rules in an initialization state, product composition data of a simulated output product is obtained, and product physical property data and product yield of the simulated output product are obtained.

In embodiments of the present disclosure, the reaction rules for hydrocracking include: and (3) selecting a reactant for screening the reactant, and mapping the reactant to a reaction product generation rule. It should be noted that, in a certain reaction rule or some reaction rules, there may be execution rule branches corresponding to a plurality of reaction cases. In addition, for the molecular-level reaction model, the reaction rules are both the reactant selection rules and the product generation rules of the raw materials and the products characterized by the molecular composition form.

In step S140, at least one of the reaction rule set and the initial reaction rate constant is updated according to the enabled state of the initial reaction rule, the first difference between the product physical property data and the actual product physical property data, and the second difference between the product yield and the actual product yield until the first difference and the second difference satisfy a predetermined requirement, and the updated reaction rule set is used as a constructed target reaction rule set.

The first difference and the second difference can be expressed by relative errors or absolute errors.

When the relative error is used, the set threshold of the first difference may be 10% to 15%, and end points may be taken, for example, 10%, 11%, 12%, 13%, 14%, 15%, and so on. The set threshold of the second difference may be 10% to 15%, and end points may be taken, such as 10%, 11%, 12%, 13%, 14%, 15%, and so on. The set threshold value can be used for seeking an optimal value according to an experimental effect through multiple experiments, so that the number of reaction rules contained in the obtained target reaction rule set is reasonable, and the simulation effect of the corresponding model meets the requirement.

In some embodiments, the target reaction rule set obtained by performing step S140 includes 21 reaction rules, including 10 hydrofinishing reaction rules and 11 hydrocracking reaction rules.

In 1992, mobil Quann and Jaffe proposed a structure-oriented aggregation method (structured organized Transmission) that uses 22 structure-increment fragments to characterize the basic structure of complex hydrocarbon molecules, the 22 structure-increment fragments being shown in Table 1 below:

TABLE 1 22 structural increment fragments

In 2005, jaffe proposed that Ni, V structures were added on the basis of 22 structure increment fragments, up to 24 structure increment fragments. According to the structure-oriented lumped method, any one petroleum molecule can be represented by a group of specific structure increment fragments, and the lumped method on the molecular scale reduces the number of molecules in a practical system from millions to thousands, so that the complexity of simulation is greatly reduced.

The 10 hydrorefining reaction rules comprise:

(1) The reaction regime for mercaptan hydrodesulfurization includes:

reactant selection rules: RS is more than or equal to 1 and R is more than or equal to 1;

the product generation rule is as follows: RS1= RS-1, and the values of the rest structural units are consistent with those of reactants;

the product generation rule is as follows: RS2=1, ih2=1;

wherein:

RS is the number of thiol bonds in thiol;

r is the number of carbon atoms in the mercaptan;

RS1 is the number of mercaptan bonds in a product I after mercaptan hydrocracking;

RS2 is the number of mercaptan bonds in the product II after mercaptan hydrocracking;

IH2 represents the saturation of product two;

(2) The reaction rule of the hydrodesulfurization of thioether containing no benzene ring structure and only an aliphatic ring structure comprises the following steps:

reactant selection rules: NS ≧ 1 and A6= =0 and N6+ N5>, 0 and IH > -2;

the product generation rule is as follows:

NS1=0，IH1=1，R1=R+N6*6+N5*5+N4*4+N3*3+N2*2+N1*1-NS*1，

the values of other structural units are consistent with the reactant;

the product generation rule is as follows: RS2=1, ih2=1;

wherein: IH in the reaction rule of hydrodesulfurization of only aliphatic ring structure-containing thioether without benzene ring structure represents the saturation degree of only aliphatic ring structure-containing thioether without benzene ring structure, and the meanings of other parameters can be obtained by combining table 1 and the reaction rule of mercaptan hydrodesulfurization, and are not described herein again.

(3) The reaction rule of the hydrodesulfurization of thioether with a benzene ring structure comprises the following steps:

(1) case of absence of fat ring:

reactant selection rules:

NS≥1&A6==1&IH==0&N6+N5+N4+N3+N2+N1==0；

the product generation rule is as follows:

NS1= NS-1, ih1=0, the remaining building block numbers being consistent with the reactants;

the product generation rule is as follows:

RS2=1，IH2=1；

(2) case containing a cycloaliphatic ring:

reactant selection rules:

NS≥1&A6==1&IH==0&N6+N5+N4+N3+N2+N1>0；

the product generation rule is as follows:

NS1=0, ih1=0, R1= R + N6+ N5 + N4+ N3 + N2+ N1 + NS1, N61=0, N51=0, N41=0, N31=0, N21=0, N11=0, aa1=0, the remaining structural unit values remaining consistent with the reactants;

the product generation rule is as follows:

RS2=1，IH2=1；

(4) The reaction rule of thiophene hydrodesulfurization comprises:

reactant selection rules:

A6+N6==0&N5==1&NS==1&IH==-2；

the product generation rule is as follows:

NS1= NS-1, N51=0, ih1=1, R1= R +4, the remaining building block values being consistent with the reactants;

the product generation rule is as follows:

RS2=1，IH2=1；

(5) The reaction rule of the hydrodesulfurization of dibenzothiophene comprises the following steps:

reactant selection rules:

A6==2&N1==1&NS≥1&AA==1&IH==0；

the product generation rule is as follows:

RS2=1，IH2=1；

(6) The reaction rule of pyridine hydrodenitrogenation comprises the following steps:

(1) no bridge bond, no pyridine ring connected to other ring structure,

reactant selection rules:

A6==1&A4+A2+N6+N5+N4+N3+N2+N1==0&AN==1&IH==0；

the product generation rule is as follows:

AN1= AN-1, A61=0, R1= R + me +5, br1= br + me, me1=0, IH1=1, the number of the remaining structural units is consistent with that of the reactant;

(2) no bridge, no A4 attached to the pyridine ring, at least 1N 4 attached, no N3,

reactant selection rules:

A6==1&A4+N6==0&N4≥1&AN==1&IH==0；

the product generation rule is as follows:

AN1= AN-1, a61=0, N41= N4-1, N61=1, R1= R +3, the remaining building block values remaining consistent with the reactants;

(3) no bridge, no A4 attached to the pyridine ring, 1N 4 attached, 1N 3,

reactant selection rules:

A6==1&A4+N6==0&N4==1&N3==1&AN==1&IH==0；

the product generation rule is as follows:

AN1= AN-1, a61=0, N41=0, N31=0, N61=1, N51=1, R1= R +1, the remaining building block values remaining consistent with the reactants;

(4) no bridge bond, no A4 and N4 connected to pyridine ring, 1N 3 connected to pyridine ring,

reactant selection rules:

A6==1&A4+N6==0&N4==0&N3==1&AN==1&IH==0；

the product generation rule is as follows:

AN1= AN-1, a61=0, N31=0, N51=1, R1= R +3, the remaining building block values remaining consistent with the reactants;

(5) in the case of a bridge, the bridge may be present,

reactant selection rules:

A6≥1&A4==0&A6+N6+N5≥2&AA==1&AN==1&IH==0；

the product generation rule is as follows:

AN1= AN-1, a61= A6-1, aa1=0, R1= R +5, the remaining building block values being consistent with the reactants;

(7) The reaction rule of the hydrogenation denitrification of the quinoline comprises the following steps:

(1) in the case where the bridge bond is not present,

reactant selection rules:

A6==1&AA==0&A4≥1&AN==1&IH==0；

the product generation rule is as follows:

AN1= AN-1, A41= A4-1, R1= R +3, the remaining building block values being consistent with the reactants;

(2) containing a bridge, assuming the case where the bridge is attached to the pyridine ring,

reactant selection rules:

A6≥1&A6+N6+N5≥2&A4≥1&AA==1&AN==1&IH==0；

the product generation rule is as follows:

AN1= AN-1, A41= A4-1, R1= R +3, AA1=0, the remaining structural unit values being consistent with the reactants;

(8) The reaction rule of the hydrodenitrogenation of the aliphatic nitrogen comprises the following steps:

(1) in the case of a compound containing an aromatic ring and an aliphatic ring,

reactant selection rules:

A6≥1&NN≥1&N6+N5+N4+N3+N2+N1>0；

the product generation rule is as follows:

NN1= NN-1, ih1=0, R1= R + N6+ N5 + N4+ N3 + N2+ N1 + 1-NN 1, N61=0, N51=0, N41=0, N31=0, N21=0, N11=0, aa1=0, and the remaining structural unit values remain the same as the reactants;

(2) in the case of an aliphatic ring containing no aromatic ring,

reactant selection rules:

A6==0&NN≥1&N6+N5+N4+N3+N2+N1>0；

the product generation rule is as follows:

NN1= NN-1, ih1=1, R1= R + N6+ N5 + N4+ N3 + N2+ N1 + 1-NN 1, br1= br me, me1=0, N61=0, N51=0, N41=0, N31=0, N21=0, N11=0, aa1=0, and the remaining structural unit values are kept consistent with the reactants;

(9) The reaction rule of the oxygen hydrodeoxygenation of the alcohol structure comprises the following steps:

reactant selection rules:

R>0&RO≥1&KO==0，

the product generation rule is as follows:

RO1= RO-1, the remaining building block values being consistent with the reactants;

(10) The reaction rule of the oxygen hydrodeoxygenation of the carboxylic acid structure comprises the following steps:

reactant selection rules:

KO==1&RO==1；

the product generation rule is as follows:

KO1= KO-1; RO1= RO-1, the remaining building block values being consistent with the reactants;

the 11 hydrocracking reaction rules comprise:

(1) The reaction rule of the short-chain normal alkane thermal cracking comprises the following steps:

(1) r is more than or equal to 8 and less than 16,

reactant selection rules:

A6+N6+N5==0&R≥8&R<16&br==0&IH==1；

the product generation rule is as follows:

ceil (1 + (R/2)), IH1=1, the remaining building block values being consistent with the reactants;

the product generation rule is as follows:

R2=R-R1，IH2=0；

(2) 2 < R < 5, and the content of the active carbon,

reactant selection rules:

A6+N6+N5==0&R>2&R<5&br==0&IH==1；

the product generation rule is as follows:

ceil (0.1 + (R/2)), IH1=1, the remaining building block values being consistent with the reactants;

the product generation rule is as follows:

R2=R-R1，IH2=0；

(2) The reaction rule of the thermal cracking of long-chain n-alkanes comprises:

reactant selection rules:

A6+N6+N5==0&R≥16&br==0&IH==1；

the product generation rule is as follows:

R2=R-R1，IH2=0；

(3) The reaction rule of the normal alkane catalytic cracking comprises the following steps:

(1) when R is more than or equal to 8,

reactant selection rules:

A6+N6+N5==0&R≥8&br==0&IH==1；

the product generation rule is as follows:

R2=R-R1，IH2=0；

(2) r is more than 2 and less than 5,

reactant selection rules:

A6+N6+N5==0&R>2&R<5&br==0&IH==1；

the product generation rule is as follows:

R2=R-R1，IH2=0；

(4) The reaction rule of isoparaffin catalytic cracking comprises:

(1) when R is more than or equal to 10,

reactant selection rules:

A6+N6+N5==0&R≥10&br>0&IH==1；

the product generation rule is as follows:

R1=math.ceil((R-br)/2)，IH1=1，

if R1>3: br1=1, product formation rule: r2= R-R1, IH2=0;

if R2>3: br2= br-br1;

(2) the case where R = =4,

reactant selection rules:

A6+N6+N5==0&R==4&br>0&IH==1；

the product generation rule is as follows:

R2=R-R1，IH2=1；

(5) A reaction rule for isomerization of alkanes comprising:

reactant selection rules:

A6+N6+N5==0&R≥6&br<2&IH==1；

the product generation rule is as follows:

br1= br +1, the remaining building block values being consistent with the reactants;

(6) A reaction regime for olefin hydrosaturation comprising:

reactant selection rules:

(A6+N6+N5==0&IH≤0&R≥2)U(A6+N6+N5>0&IH<0)；

the product generation rule is as follows:

IH1= IH +1, the remaining building block numbers being consistent with the reactants;

(7) A reaction rule for opening cyclanes comprising:

reactant selection rules:

N4>0；

the product generation rule is as follows:

R1=R+N4*4+N3*3+N2*2+N1*1，me1=me-math.ceil(me/2)，br1=br+math.ceil(me/2)，

n41=0, N31=0, N21=0, N11=0, the remaining building block values being consistent with the reactants;

(8) A reaction rule for cleavage of a side chain of a cycloalkane comprising:

(1) a reaction rule for cleavage of a cycloalkane side chain of R <16 and me >0, comprising:

reactant selection rules:

A6==0&N6+N5>0&R≥me+4&R<16&me>0；

the product generation rule is as follows:

R1=R-me，br1=math.floor(R1/4)，IH1=1；

the product generation rule is as follows:

r2= me, br2=0, me2= R2-1, the remaining building block values being consistent with the reactants;

(2) a reaction rule for cleavage of a cycloalkane side chain with R <16 and me = =0 comprising:

reactant selection rules:

A6==0&N6+N5>0&R≥me+4&R<16&me==0；

the product generation rule is as follows:

R1=R，br1=math.floor(R1/4)，IH1=1；

the product generation rule is as follows:

r2=0, br2=0, and the remaining structural unit values are consistent with the reactants;

(3) the reaction rule of side chain cleavage of cycloalkane with R being more than or equal to 16 comprises:

reactant selection rules:

A6==0&N6+N5>0&R≥16；

the product generation rule is as follows:

R1=math.ceil((R–me)/1.5)，br1=math.floor(R1/4)，IH1=1；

the product generation rule is as follows:

r2= R-R1, br2= math. Floor (R2/4), the remaining building block values remain consistent with the reactants;

(4) a cycloalkane demethylation rule comprising:

reactant selection rules:

A6==0&N6>0&R==me+1&me>2；

the product generation rule is as follows:

r1= R, IH1=1, if R1>3: br1=1, otherwise: br1=0;

the product generation rule is as follows:

n62=0, N52=1, R2=1, me2=0, the remaining building block values being in agreement with the reactants;

(9) The reaction rules of A2, A4 and double A6 aromatic ring hydrogenation saturation comprise:

(1) a6 is 1, and the reaction rule of the simultaneous hydrogenation of A2 and A4 rings comprises the following steps:

reactant selection rules:

A6==1&A4>0&A2>0；

the product generation rule is as follows:

a41=0, a21=0, N41= N4+1, N21= N2+1, the remaining building block values remaining consistent with the reactants;

(2) a6 is 1, and the reaction rule of the ring A4 hydrogenation comprises the following steps:

reactant selection rules:

A6==1&A4>0&A2==0；

the product generation rule is as follows:

a41= A4-1, N41= N4+1, the remaining building block values being consistent with the reactants;

(3) a6 is 1, and the reaction rule of the ring A2 hydrogenation comprises the following steps:

reactant selection rules:

A6==1&A4==0&A2>0；

the product generation rule is as follows:

a21= A2-1, N21= N2+1, the remaining building block values being consistent with the reactants;

(4) a6 is a reaction rule of 2, and the reaction rule of the simultaneous hydrogenation of A2 and A4 rings comprises the following steps:

reactant selection rules:

A6==2&A4>0&A2>0；

the product generation rule is as follows:

a61= A6-2, N61= N6+1, R1= R +6, a41=0, N41= N4+ A4, a21=0, N21= N2+ A2, AA1=0, the remaining building block values remaining consistent with the reactants;

(5) a6 is a reaction rule of 2 and A4 ring hydrogenation, which comprises the following steps:

reactant selection rules:

A6==2&A4>0&A2==0；

the product generation rule is as follows:

a61= A6-2, N61= N6+1, R1= R +6, me1= me-math.ceil (me/2), br1= br + math.ceil (me/2), a41=0, N41= N4+ A4, AA1=0, the remaining building block values being consistent with the reactants;

(6) a6 is 2, and the reaction rule of the ring hydrogenation of A2 comprises the following steps:

reactant selection rules:

A6==2&A4==0&A2>0；

the product generation rule is as follows:

a61= A6-2, N61= N6+1, R1= R +6, a21=0, N21= N2+ A2, AA1=0, the remaining building block values remaining consistent with the reactants;

(7) a6 is 2, A2 and A4 are both 0, and the reaction rule of the hydrogenation of the aromatic ring comprises the following steps:

reactant selection rules:

A6==2&A4+A2==0&N2+N1>0；

the product generation rule is as follows:

A61=A6-2，N61=N6+1，R1=R+6+N2*2+N1*1，N21=0，N11=0，AA1=0，

me1= me-math.ceil (me/2), br1= br + math.ceil (me/2), the remaining building block values being consistent with the reactants;

(10) The reaction rule of the single A6 aromatic hydrocarbon hydrogenation saturation comprises the following steps:

(1) the reaction rule of A6 aromatic hydrocarbon without bridge bond hydrogenation saturation comprises:

reactant selection rules:

A6==1&A4+A2==0&AA==0；

the product generation rule is as follows:

a61= A6-1, N61= N6+1, the remaining building block values being consistent with the reactants;

(2) the reaction rule of A6 aromatic hydrocarbon containing bridge bonds for hydrogenation saturation comprises the following steps:

reactant selection rules:

A6==1&A4+A2==0&AA>0&N1>0；

the product generation rule is as follows:

a61= A6-1, R1= R +6+ N1, N11=0, AA1=0, the remaining structural unit values being consistent with the reactants;

(11) A reaction scheme for aromatic side chain cleavage comprising:

(1) the reaction rule of br-containing aromatic hydrocarbon side chain cleavage comprises the following steps:

reactant selection rules:

A6>0&R>me+2&br>0；

the product generation rule is as follows:

R1=math.ceil((R-me-br)/2)，br1=br-math.ceil(br/2)，IH1=1；

the product generation rule is as follows:

r2= R-R1, br2= math. Ceil (br/2), the remaining building block values being consistent with the reactants;

(2) the reaction rule for the side chain cleavage of br-free aromatic hydrocarbons comprises:

reactant selection rules:

A6>0&R>me+2&br==0；

the product generation rule is as follows:

R1=math.ceil((R-me-br)/2)，IH1=1；

the product generation rule is as follows:

r2= R-R1, the values of the rest structural units are consistent with the reactants;

where the meaning of "= =" means equality of values, as distinguished from the meaning assigned within a computer.

The meaning of the parameters in the above reaction rule can be obtained by combining the reaction rule of mercaptan hydrodesulfurization and the reaction rule of thioether hydrodesulfurization containing no benzene ring structure and only an aliphatic ring structure, which are not described in detail.

Fig. 2 schematically shows a detailed implementation flowchart of step S140 according to an embodiment of the present disclosure; fig. 3 schematically shows a flowchart of a specific implementation of a method for constructing a hydrocracking molecular scale reaction rule according to an embodiment of the present disclosure.

In some embodiments of the present disclosure, referring to fig. 2 and 3, in the step S140, updating at least one of the reaction rule set and the initial reaction rate constant according to the enabled status of the initial reaction rule, a first difference between the product physical property data and actual product physical property data, and a second difference between the product yield and actual product yield until the first difference and the second difference satisfy a predetermined requirement, includes the following sub-steps: s141, S142, S143, S144, S145a or S145b.

In sub-step S141, it is determined whether there is a target reaction rule that is not enabled according to the enabled state of the initial reaction rule.

For example, in some embodiments, each time the hydrocracking molecular-scale reaction model is run, a solver of reaction rules is generated that identifies the enabled reaction rules on the inside. For example, there are M (M is an integer) initial reaction rules, including two types of reaction rules, namely, hydrofining and hydrocracking, and for each reaction rule, as long as one branch of the reaction rule is completely executed in the operation process of the hydrocracking molecular-level reaction model, that is, both the reactant selection rule and the product generation rule corresponding to one branch are executed, the reaction rule is identified as an enabled state.

Referring to FIG. 3, a scenario is illustrated in which a hydrocracking molecular scale reaction model is run based on feedstock characterization data. Raw material characterization data included: raw material molecular composition data and raw material physical property data of a hydrocracking raw material; and running a hydrocracking molecular-level reaction model according to the raw material characterization data and preset reaction conditions.

In the sub-step S142, in the case that the target reaction rule exists, the target reaction rule is adjusted until all the adjusted reaction rules are enabled.

In the case where the target reaction rule does not exist, all of the initial reaction rules are considered to be in an enabled state.

In some embodiments of the present disclosure, in the sub-step S142, in the case that the target reaction rule exists, adjusting the target reaction rule includes:

a sub-step S1421, acquiring target material molecule composition data corresponding to the target reaction rule in the presence of a target reaction rule that has not been activated;

a sub-step S1422, determining whether the target material molecule composition data can be used as a reactant according to a reactant selection rule in the target reaction rule;

a sub-step S1423a, if the determination result is yes, checking whether the reaction product generation rule satisfies all mappings of the expected reaction product with respect to the reactant structure vector;

a sub-step S1423b, adjusting the reactant selection rule if the determination result is negative, so that the adjusted reactant selection rule can be used as a reactant after screening the target raw material molecule composition data;

a sub-step S1424a, if the result of the check is yes, verifying whether all theoretical reaction products obtained according to the above-mentioned reaction product generation rule exist in the effective molecule library;

a sub-step S1424b, in which if the check result is negative, the reaction product generation rule is adjusted, so that the adjusted reaction product generation rule satisfies all mappings of the expected reaction product with respect to the reactant structure vector;

a sub-step S1425b, if the verification result is negative, adjusting or deleting a branch product generation rule corresponding to the target theoretical reaction product that does not exist in the effective molecular library, so that all theoretical reaction products obtained according to the adjusted reaction product generation rule exist in the effective molecular library; wherein the branch product generation rule is a branch execution rule in the reaction product generation rule.

In the case that the initial reaction rule or the adjusted reaction rule is all in the enabled state, the following steps are executed: s143, S144, S145a or S145b.

In the sub-step S143, it is determined whether the first difference and the second difference satisfy a predetermined requirement.

In the substep S144, under the condition that at least one of the first difference or the second difference does not meet the preset requirement, the initial reaction rate constant is adjusted, the hydrocracking molecular-level reaction model is operated according to the adjusted reaction rate constant, and the adjusted corresponding first difference and second difference are detected.

In the sub-step S145a, when it is detected that the first difference and the second difference after the adjustment change with the adjustment of the reaction rate constant, the reaction rate constant is adjusted according to the change trend, so that the first difference and the second difference after the adjustment of the reaction rate satisfy the preset requirement.

In the sub-step S145b, when it is detected that the first difference and the second difference corresponding to the adjusted reaction rate do not change with the adjustment of the reaction rate constant, the initial reaction rule or the adjusted reaction rule in the enabled state is continuously adjusted until the first difference and the second difference corresponding to the reaction rule after being continuously adjusted satisfy the preset requirement.

In some embodiments of the present disclosure, in the sub-step S145b, the adjusting the initial reaction rule or the adjusted reaction rule in the enabled state further includes:

for each current reaction rule of the above initial reaction rule or adjusted reaction rule in the enabled state, performing the following steps:

obtaining raw material molecule composition data corresponding to the current reaction rule;

judging whether the raw material molecule composition data can be used as a reactant according to a reactant selection rule corresponding to the current reaction rule;

if so, checking whether a reaction product generation rule corresponding to the current reaction rule meets all mappings of expected reaction products relative to reactant structure vectors;

under the condition that the judgment result is negative, the reactant selection rule is adjusted, so that the adjusted reactant selection rule can be used as a reactant after screening the raw material molecule composition data;

if the result of the check is yes, checking whether all theoretical reaction products obtained according to the reaction product generation rule exist in the effective molecule library;

under the condition that the checking result is negative, adjusting the reaction product generation rule to ensure that the adjusted reaction product generation rule meets all mappings of the expected reaction product relative to the reactant structure vector;

under the condition that the verification result is negative, adjusting or deleting the branch product generation rule corresponding to the target theoretical reaction product which does not exist in the effective molecular library, so that all theoretical reaction products obtained corresponding to the adjusted reaction product generation rule exist in the effective molecular library; wherein the branch product generation rule is a branch execution rule in the reaction product generation rule.

In the examples of the present disclosure, the reactant molecules react according to the reaction rules set by the computer program, and if the molecules do not react, this is a programmed problem and needs to be analyzed from both the reaction rate constant k and the reaction rules. For example, after the hydrocracking molecular reaction model is operated, the aromatic hydrocarbon mass fraction of the tail oil product output by simulation is found to be 18% which is far higher than the actual production value (about 3%), and the relative error between the aromatic hydrocarbon mass fraction and the actual production value is (18% -3%)/3% =500%, which is far higher than the set threshold value (for example, 10%).

Firstly, a reaction rate constant k is gradually increased, and if the mass fraction of the aromatic hydrocarbon of the tail oil product can be gradually reduced to an actual level, the reaction rule is not required to be adjusted;

if the mass fraction of the aromatic hydrocarbon of the tail oil product does not change along with the aromatic hydrocarbon saturation reaction rate constant k, the problem is shown as a reaction rule, and the aromatic hydrocarbon saturation reaction rule needs to be adjusted.

In an exemplary embodiment, in the process of adjusting the aromatic hydrocarbon saturation reaction rule, the molecular composition data of the tail oil product is firstly opened in Excel, aromatic hydrocarbon molecules are screened out, then the aromatic hydrocarbon molecules are sequenced from high to low according to the mass fraction, the aromatic hydrocarbon molecules which are mainly not subjected to saturation reaction and reasons of non-reaction are analyzed, and the adjustment is performed according to the analyzed reasons. In the stage, the aromatic hydrocarbon saturation reaction rule can be adjusted in a human-computer interaction mode or the artificial judgment logic is constructed into a machine execution program, and the machine execution program is used for adjusting the rule.

For example, the analysis process includes: firstly, judging whether unreacted molecules (namely aromatic hydrocarbon molecules which do not undergo saturation reaction) can be screened into reactants or not by contrasting the reactant selection rule; and (3) after judging that the reactant selection rule has no problem, checking whether the product generation rule meets all changes of the expected reaction product relative to the reactant structure vector, and if the product generation rule has no problem after the step of checking, checking whether the reaction product is in the effective molecular library. Since not all molecules in nature are stable, an effective library of molecules includes only molecules that are known to exist. For example, the A6 or N6 structure is connected with the N6 or N5 structure through a bridge bond, molecules of the structure cannot exist stably, if the molecules of the structure exist in a reaction product, the reaction cannot occur, and the reaction rule needs to be adjusted, so that the branch of the reaction rule without the molecules is eliminated or modified.

Fig. 4 schematically shows a flow chart of a specific implementation of a method for constructing a hydrocracking molecular scale reaction rule according to another embodiment of the present disclosure.

In some embodiments of the present disclosure, the method further includes the following steps in addition to the steps S110 to S140: s410, S420, S430a, and S430b. The detailed steps of the above steps S110 to S140 can refer to the description and illustration of the previous embodiment, and only the illustration is simplified in fig. 4.

In step S410, the set target product yield and target product physical properties are determined as optimization targets.

The relative error between the target product yield and the target product physical property is, for example, less than or equal to 8% from the actual product yield and the actual product physical property, and is smaller than the set threshold (for example, 10%) of the first gap and the second gap in the process of constructing the target reaction rule set.

In step S420, the hydrocracking molecular-level reaction model is run according to the target reaction rule set, and a regression iteration solution is performed on the reaction rate constant.

In step S430a, in a case that an optimal solution exists in iteration, the optimal solution is determined as an optimal reaction rate constant corresponding to each target reaction rule in the target reaction rule set, and an optimized hydrocracking molecular-scale reaction model is constructed according to the target reaction rule set and the optimal reaction rate constant.

In step S430b, in the case that no optimal solution exists in the iteration, the reaction rule in the target reaction rule set is continuously adjusted until the adjusted target reaction rule corresponds to the existence of the optimal solution in the iteration.

In the embodiment including S410, S420, S430a and S430b, the reaction rate constant is optimized by further optimizing the model corresponding to the target reaction rule set, so that the reaction rate constant is optimized, the accuracy of the model for simulating the real reaction is improved, and guidance can be provided for the actual operation of the refinery production device. In some special scenarios, for example, the preset requirements of the first gap and the second gap are relatively low (for example, when the set relative error is less than 20%, the preset requirements are considered to be satisfied), so that the accuracy of the whole model is improved although the finally obtained target reaction rule set satisfies the preset requirements, when the optimization of the reaction rate constant is performed based on the target reaction rule, it is found that the expected accuracy requirement cannot be always achieved, that is, the iteration does not have the condition of the optimal solution, at this time, it is necessary to return to continuously readjust the reaction rule in the target reaction rule set, and then, according to the rule in the adjusted target reaction rule set, the iterative optimization of the reaction rate constant is continuously performed until the adjusted target reaction rule has the iterative optimal solution correspondingly, so that the final model meets the expected accuracy.

In some embodiments, in hydrocracking reactions, the primary contributors to the reaction rate constant k include reaction temperature, hydrogen partial pressure, catalyst activity. In general, the hydrogen partial pressure is not adjusted, and the activity of the catalyst is kept stable in a period of time, so that the change of the reaction rate constant k mainly reflects the change of the reaction temperature, and therefore, the purposes of product yield and physical property can be realized, and the actual operation and adjustment of a refining production device can be guided by adjusting the reaction temperature.

According to the embodiment of the disclosure, hydrocracking raw material characterization is carried out according to a molecular composition characterization method, a hydrocracking molecular-level reaction rule is constructed by utilizing a computer language python, the reaction rule is brought into a hydrocracking molecular-level reaction model for calculation, a reaction result and a calculation speed are verified, the reaction rule is continuously adjusted according to product physical property deviation, and finally 21 reaction rules are formed. Compared with 54 reaction rules used in the patent CN108707473B, the reaction rules used in the invention are reduced by 33. The invention uses 21 reaction rules, the calculation time of the hydrocracking molecular-level reaction model reaches within 2 minutes, the product yield and the property are consistent with the reality, and the model calculation data and the reality are shown in the following table 2:

TABLE 2 comparison of calculated data and actual reaction data obtained using a hydrocracking molecular-scale reaction model with 21 reaction rules

Serial number	Item	Calculated value	Actual value	Unit of	Absolute error of	Relative error
							1	Number of feedstock molecules	953	/	An	/	/
2	Number of reactions	2549	/	An	/	/
							3	Amount of product	1636	/	An	/	/
4	Calculating time	75	/	s	/	/
							5	Yield of dry gas	0.5	0.5	%	0.0%	0.0%
6	Yield of liquefied gas	2.6	2.5	%	0.1%	4.0%
							7	Yield of light naphtha	5.7	6.0	%	-0.3%	-5.0%
8	Heavy naphtha yield	19.5	19.0	%	0.5%	2.6%
							9	Yield of aviation kerosene	18.6	19.0	%	-0.4%	-2.1%
10	Heavy diesel oil yield	10.8	11.0	%	-0.2%	-1.8%
							11	Yield of tail oil	42.2	42.0	%	0.2%	0.5%
12	Light naphtha RON	80.8	75-85	/	0	0.0%
							13	Heavy naphtha naphthenes mass fraction	53.1	45-60	%	0	0.0%
14	Density of aviation kerosene at 20 ℃	784	797-806	kg/m3	-13	-1.6%
							15	Mass fraction of aromatic hydrocarbons in aviation kerosene	9.9	8.5-10.0	%	0	0.0%
16	Density of heavy diesel oil at 20 deg.C	806	812-817	kg/m3	-6	-0.7%
							17	Cetane index of heavy diesel oil	61.7	51-63	/	0	0.0%
18	BMCI value of tail oil	12.0	9-13	/	0	0.0%
							19	Mass fraction of aromatic hydrocarbons in tail oil	2.6	0-5	%	0	0.0%

And inputting the product yield and physical properties as optimization targets in a regression program of the reaction rate constant k, and obtaining the reaction rate constant k corresponding to 21 reaction rules through regression calculation so as to provide guidance for the production optimization and adjustment of the device. By establishing a calculation formula of the reaction rate constant k corresponding to each reaction rule, the reaction temperature corresponding to the reaction rate constant k can be regressed to achieve the goals of product yield and physical properties, provide more detailed guidance for operation adjustment, provide an accurate reaction model for online real-time optimization of the device, and provide reliable basic data for plant planning optimization.

A second exemplary embodiment of the present disclosure provides a hydrocracking molecular scale reaction rule building apparatus.

Fig. 5 schematically shows a block diagram of a construction apparatus of a hydrocracking molecular scale reaction rule according to an embodiment of the present disclosure.

Referring to fig. 5, a device 500 for constructing a hydrocracking molecular reaction rule provided in an embodiment of the present disclosure includes: a material characterization module 501, a model initialization module 502, a model run module 503, and an update module 504.

The raw material characterization module 501 is configured to perform molecular composition characterization on the crude oil data based on the oil refining process to obtain raw material molecular composition data and raw material physical property data of the hydrocracking raw material.

The model initialization module 502 is configured to construct and initialize a hydrocracking molecular-level reaction model for simulating a reaction process, where the hydrocracking molecular-level reaction model includes: a hydrocracking reaction rule set including a plurality of initial reaction rules of a hydrocracking reaction in an initialized state, and a kinetic equation in which an initial reaction rate constant associated with the initial reaction rules is preset.

The model operation module 503 is configured to operate the hydrocracking molecular-level reaction model according to the raw material molecular composition data, the raw material physical property data, and preset reaction conditions, so as to obtain product physical property data and product yield of the simulation output product.

The updating module 504 is configured to update at least one of the reaction rule set and the initial reaction rate constant according to the enabled state of the initial reaction rule, the first difference between the product physical property data and the actual product physical property data, and the second difference between the product yield and the actual product yield until the first difference and the second difference satisfy a preset requirement, and the updated reaction rule set is used as a constructed target reaction rule set.

In some embodiments of the disclosure, the update module includes: the system comprises a starting state determining module, a first rule adjusting module, an iteration judging module, a reaction rate constant adjusting module and a second rule adjusting module. The enabling state determining module is used for determining whether the target reaction rule which is not enabled exists according to the enabling state of the initial reaction rule. The first rule adjusting module is used for adjusting the target reaction rule under the condition that the target reaction rule exists until the adjusted reaction rules are all started. The iteration judgment module is used for determining whether the first gap and the second gap meet preset requirements or not under the condition that the initial reaction rule or the adjusted reaction rule are all in an enabled state. The reaction rate constant adjusting module is connected with the first rule adjusting module, and is configured to adjust the initial reaction rate constant when at least one of the first difference and the second difference does not meet a preset requirement, run the hydrocracking molecular-level reaction model according to the adjusted reaction rate constant, and detect a corresponding first difference and a corresponding second difference after adjustment; and under the condition that the first difference and the second difference corresponding to the adjusted reaction rate constant are detected to change along with the adjustment of the reaction rate constant, adjusting the reaction rate constant according to the change trend, so that the first difference and the second difference corresponding to the adjusted reaction rate meet the preset requirement. The second rule adjusting module is configured to, when it is detected that the first difference and the second difference corresponding to the adjusted first rule do not change with the adjustment of the reaction rate constant, continue to adjust the initial reaction rule or the adjusted reaction rule in the enabled state until the first difference and the second difference corresponding to the reaction rule after continuing to adjust meet a preset requirement.

In some embodiments, the target reaction rule set constructed by the construction apparatus 500 includes 21 reaction rules, and specific reaction rules may refer to the description of the first embodiment, which is not described herein again.

In some embodiments of the disclosure, the first rule adjusting module includes: the device comprises a first data acquisition module, a first screening rule checking module, a first product generation rule checking module, a first product existence checking module and a first rule positioning adjustment module. The first data acquisition module is used for acquiring the target raw material molecule composition data corresponding to the target reaction rule under the condition that the target reaction rule which is not started yet exists. The first screening rule checking module is used for judging whether the target raw material molecule composition data can be used as a reactant according to a reactant selection rule in the target reaction rule. The first product generation rule checking module is used for checking whether the reaction product generation rule meets all mappings of expected reaction products relative to the reactant structure vectors under the condition that the judgment result is yes. And the first product existence checking module is used for checking whether all theoretical reaction products obtained according to the reaction product generation rule exist in the effective molecular library or not under the condition that the checking result is yes. The first rule positioning adjustment module is used for adjusting or deleting the branch product generation rule corresponding to the target theoretical reaction product which does not exist in the effective molecule library under the condition that the verification result is negative, so that all theoretical reaction products obtained corresponding to the adjusted reaction product generation rule exist in the effective molecule library; wherein the branch product generation rule is a branch execution rule in the reaction product generation rule.

In some embodiments of the disclosure, the second rule adjusting module connected to the first rule adjusting module includes: the system comprises a second data acquisition module, a second screening rule checking module, a second product generation rule checking module, a second product existence checking module and a second rule positioning adjustment module. The second data acquisition module is used for acquiring raw material molecule composition data corresponding to the current reaction rule aiming at each current reaction rule in the initial reaction rule or the adjusted reaction rule in the starting state. And the second screening rule checking module is used for judging whether the raw material molecule composition data can be used as a reactant according to a reactant selection rule corresponding to the current reaction rule. And the second product generation rule checking module is used for checking whether the reaction product generation rule corresponding to the current reaction rule meets all mappings of expected reaction products relative to the reactant structure vectors under the condition that the judgment result is yes. And the second product existence checking module is used for checking whether all theoretical reaction products obtained according to the reaction product generation rule exist in the effective molecular library or not under the condition that the checking result is yes. The second rule positioning adjustment module is used for adjusting or deleting a branch product generation rule corresponding to a target theoretical reaction product which does not exist in the effective molecular library under the condition that the verification result is negative, so that all theoretical reaction products obtained corresponding to the adjusted reaction product generation rule exist in the effective molecular library; wherein the branch product generation rule is a branch execution rule in the reaction product generation rule.

In some embodiments of the disclosure, the raw material characterization module includes: the device comprises a crude oil molecule characterization module, a crude oil cutting module and a raw material mixing module. The crude oil molecule characterization module is used for performing molecular analysis on crude oil data according to a mapping relation between the crude oil data and crude oil molecule components stored in advance in a crude oil molecule database to obtain crude oil molecule component data, wherein the crude oil data comprises crude oil property data, real boiling point narrow fraction data and wide fraction data. The crude oil cutting module is used for simulating a crude oil fraction cutting method of an atmospheric and vacuum distillation device, crude oil molecule composition data is used as a feed material, and cutting is carried out according to actual boiling point ranges of naphtha, a first distillation normal line, a second distillation normal line, a third distillation normal line, light wax oil, heavy wax oil and residual oil, so as to obtain respective molecule composition data and physical property data of the naphtha, the first distillation normal line, the second distillation normal line, the third distillation normal line, the light wax oil, the heavy wax oil and the residual oil. The raw material mixing module is used for mixing molecular composition data of the distillation common first line, the distillation common third line, the light wax oil, the delayed coking light wax oil and the catalytic cracking diesel oil in proportion to obtain raw material molecular composition data and raw material physical property data of the hydrocracking mixed raw material.

In some embodiments of the present disclosure, the above constructing apparatus further includes: the optimization system comprises an optimization target determining module, a regression module and an optimization model generating module. The optimization target determination module is used for determining the set target product yield and the target product physical property as optimization targets. The regression module is used for operating the hydrocracking molecular-level reaction model according to the target reaction rule set and performing regression iteration solution on the reaction rate constant. And the optimization model generation module is used for determining the optimal solution as the optimal reaction rate constant corresponding to each target reaction rule in the target reaction rule set under the condition that the optimal solution exists in an iteration mode, and constructing the optimized hydrocracking molecular-level reaction model according to the target reaction rule set and the optimal reaction rate constant. Wherein, the update module is further configured to: and under the condition that the optimal solution does not exist in the iteration, continuously adjusting the reaction rules in the target reaction rule set until the adjusted target reaction rules correspondingly have the optimal solution in the iteration.

Any number of the functional modules included in the construction apparatus 500 may be combined into one module to be implemented, or any one of the modules may be split into a plurality of modules. Alternatively, at least part of the functionality of one or more of these modules may be combined with at least part of the functionality of other modules and implemented in one module. At least one of the functional modules included in the construction apparatus 500 can be implemented at least partially as a hardware circuit, such as a Field Programmable Gate Array (FPGA), a Programmable Logic Array (PLA), a system on a chip, a system on a substrate, a system on a package, an Application Specific Integrated Circuit (ASIC), or can be implemented in hardware or firmware by any other reasonable manner of integrating or packaging a circuit, or can be implemented in any one of three implementations of software, hardware, and firmware, or in a suitable combination of any of them. Alternatively, at least one of the functional modules comprised by the construction apparatus 500 may be at least partly implemented as a computer program module, which when executed may perform a corresponding function.

A third exemplary embodiment of the present disclosure provides an electronic apparatus.

Fig. 6 schematically shows a block diagram of an electronic device provided by an embodiment of the present disclosure.

Referring to fig. 6, an electronic device 600 provided in the embodiment of the present disclosure includes a processor 601, a communication interface 602, a memory 603, and a communication bus 604, where the processor 601, the communication interface 602, and the memory 603 complete communication with each other through the communication bus 604; a memory 603 for storing a computer program; the processor 601 is configured to implement the above-described method for constructing the hydrocracking molecular reaction rule when executing the program stored in the memory.

A fourth exemplary embodiment of the present disclosure also provides a computer-readable storage medium. The computer readable storage medium stores a computer program, and the computer program, when executed by a processor, implements the method for constructing the hydrocracking molecular scale reaction rule as described above.

The computer-readable storage medium may be contained in the apparatus/device described in the above embodiments; or may be present alone without being assembled into the device/apparatus. The computer-readable storage medium carries one or more programs which, when executed, implement the method according to an embodiment of the disclosure.

In some embodiments of the present disclosure, the computer-readable storage medium may be a non-volatile computer-readable storage medium, which may include, for example and without limitation: a portable computer diskette, a hard disk, a Random Access Memory (RAM), a read-only memory (ROM), a pluggable programmable read-only memory (EPROM or flash memory), a portable compact disc read-only memory (CD-ROM), an optical storage device, a magnetic storage device, or any suitable combination of the foregoing. In the present disclosure, a computer readable storage medium may be any tangible medium that can contain, or store a program for use by or in connection with an instruction execution system, apparatus, or device.

It is noted that, in this document, relational terms such as "first" and "second," and the like, may be used solely to distinguish one entity or action from another entity or action without necessarily requiring or implying any actual such relationship or order between such entities or actions. Also, the terms "comprises," "comprising," or any other variation thereof, are intended to cover a non-exclusive inclusion, such that a process, method, article, or apparatus that comprises a list of elements does not include only those elements but may include other elements not expressly listed or inherent to such process, method, article, or apparatus. Without further limitation, an element defined by the phrases "comprising one of 8230; \8230;" 8230; "does not exclude the presence of additional like elements in a process, method, article, or apparatus that comprises the element.

The foregoing are merely exemplary embodiments of the present disclosure, which enable those skilled in the art to understand or practice the present disclosure. Various modifications to these embodiments will be readily apparent to those skilled in the art, and the generic principles defined herein may be applied to other embodiments without departing from the spirit or scope of the disclosure. Thus, the present disclosure is not intended to be limited to the embodiments shown herein but is to be accorded the widest scope consistent with the principles and novel features disclosed herein.

Claims

1. A method for constructing a hydrocracking molecular-level reaction rule is characterized by comprising the following steps:

performing molecular composition characterization on the crude oil data based on an oil refining process to obtain raw material molecular composition data and raw material physical property data of a hydrocracking raw material;

constructing and initializing a hydrocracking molecular-level reaction model for simulating a reaction process, wherein the hydrocracking molecular-level reaction model comprises the following steps: a hydrocracking reaction rule set including a plurality of initial reaction rules of a hydrocracking reaction in an initialization state, and a kinetic equation in which an initial reaction rate constant associated with the initial reaction rules is preset;

operating the hydrocracking molecular-level reaction model according to the raw material molecular composition data, the raw material physical property data and preset reaction conditions to obtain product physical property data and product yield of a simulated output product;

acquiring the starting state of the initial reaction rule, a first gap between the product physical property data and actual product physical property data and a second gap between the product yield and the actual product yield;

updating at least one of the reaction rule set and the initial reaction rate constant according to the starting state of the initial reaction rule, a first difference between the product physical property data and the actual product physical property data and a second difference between the product yield and the actual product yield until the first difference and the second difference meet preset requirements, and taking the updated reaction rule set as a constructed target reaction rule set;

updating at least one of the reaction rule set and the initial reaction rate constant according to the starting state of the initial reaction rule, a first gap between the product physical property data and the actual product physical property data, and a second gap between the product yield and the actual product yield until the first gap and the second gap meet preset requirements, including:

determining whether a target reaction rule which is not enabled exists according to the enabling state of the initial reaction rule;

under the condition that the target reaction rule exists, the target reaction rule is adjusted until the adjusted reaction rules are all started;

the target reaction rule comprises a reactant selection rule and a reaction product generation rule;

an effective molecule library is set.

2. The method of claim 1, wherein updating at least one of the set of reaction rules and the initial reaction rate constant according to an activation status of the initial reaction rule, a first gap between the product physical property data and actual product physical property data, and a second gap between the product yield and actual product yield until the first gap and the second gap satisfy a predetermined requirement, further comprising:

in case the initial reaction rule or the adjusted reaction rule are all in an enabled state, performing the following steps:

determining whether the first gap and the second gap meet a preset requirement;

under the condition that at least one of the first gap or the second gap does not meet a preset requirement, adjusting the initial reaction rate constant, operating the hydrocracking molecular-level reaction model according to the adjusted reaction rate constant, and detecting the adjusted corresponding first gap and second gap;

under the condition that the first difference and the second difference corresponding to the adjusted reaction rate constant are detected to change along with the adjustment of the reaction rate constant, the reaction rate constant is adjusted according to the change trend, so that the first difference and the second difference corresponding to the adjusted reaction rate meet the preset requirement;

and under the condition that the first gap and the second gap corresponding to the adjusted reaction rate constant are not changed along with the adjustment of the reaction rate constant, continuously adjusting the initial reaction rule or the adjusted reaction rule in the starting state until the first gap and the second gap corresponding to the reaction rule after the adjustment is continuously carried out meet preset requirements.

3. The building method according to claim 2, wherein adjusting the target reaction rule in the presence of the target reaction rule comprises:

under the condition that a target reaction rule which is not started exists, obtaining target raw material molecule composition data corresponding to the target reaction rule;

judging whether the target raw material molecule composition data can be used as a reactant according to a reactant selection rule in the target reaction rule;

if the judgment result is yes, checking whether the generation rule of the reaction product meets all mappings of the expected reaction product relative to the structure vector of the reactant;

if the result of the check is positive, checking whether all theoretical reaction products obtained according to the reaction product generation rule exist in the effective molecule library;

4. The building method according to claim 3, further comprising:

under the condition that the judgment result is negative, the reactant selection rule is adjusted, so that the adjusted reactant selection rule can be used as a reactant after screening the target raw material molecule composition data;

and under the condition that the checking result is negative, adjusting the reaction product generation rule, so that the adjusted reaction product generation rule meets all mappings of the expected reaction product relative to the reactant structure vector.

5. The building method according to claim 2, wherein the adjusting of the initial reaction rule or the adjusted reaction rule in the enabled state is continued, and comprises:

for each current one of the initial or adjusted reaction rules in an enabled state, performing the following steps:

judging whether the raw material molecular composition data can be used as a reactant or not according to a reactant selection rule corresponding to the current reaction rule;

6. The building method according to claim 5, wherein the adjusting the initial reaction rule or the adjusted reaction rule in the enabled state is continued, and further comprising:

7. The construction method according to claim 1, wherein the performing molecular composition characterization on the crude oil data based on an oil refining process to obtain feedstock molecular composition data and feedstock physical property data of the hydrocracking feedstock comprises:

performing molecular analysis on crude oil data according to a mapping relation formed by crude oil data and crude oil molecules prestored in a crude oil molecule database to obtain crude oil molecule composition data, wherein the crude oil data comprises crude oil property data, real boiling point narrow fraction data and wide fraction data;

constructing a crude oil cutting module, simulating a crude oil fraction cutting method of an atmospheric and vacuum distillation device based on the constructed crude oil cutting module, cutting crude oil molecular composition data serving as a feed according to actual boiling point ranges of naphtha, a first distillation line, a second distillation line, a third distillation line, light wax oil, heavy wax oil and residual oil to obtain molecular composition data and physical property data of the naphtha, the first distillation line, the second distillation line, the third distillation line, the light wax oil, the heavy wax oil and the residual oil;

and (2) constructing a raw material mixing module, wherein the raw material comprises delayed coking light wax oil and catalytic cracking diesel oil molecular composition data, and mixing the light wax oil, the delayed coking light wax oil and the catalytic cracking diesel oil molecular composition data according to a set proportion based on the constructed raw material mixing module to obtain the raw material molecular composition data and the raw material physical property data of the hydrocracking mixed raw material.

8. The construction method according to any one of claims 1 to 7, further comprising:

determining the set target product yield and the physical properties of the target product as optimization targets;

running the hydrocracking molecular-level reaction model according to the target reaction rule set, and performing regression iteration solution on a reaction rate constant;

under the condition that an optimal solution exists in iteration, determining the optimal solution as an optimal reaction rate constant corresponding to each target reaction rule in the target reaction rule set, and constructing to obtain an optimized hydrocracking molecular-level reaction model according to the target reaction rule set and the optimal reaction rate constant;

and under the condition that the optimal solution does not exist in the iteration, continuously adjusting the reaction rules in the target reaction rule set until the adjusted target reaction rules correspondingly have the optimal solution in the iteration.

9. A building device for hydrocracking molecular reaction rules is characterized by comprising:

the raw material characterization module is used for performing molecular composition characterization on the crude oil data based on the oil refining process to obtain raw material molecular composition data and raw material physical property data of the hydrocracking raw material;

the model initialization module is used for constructing and initializing a hydrocracking molecular-level reaction model for simulating a reaction process, and the hydrocracking molecular-level reaction model comprises: a hydrocracking reaction rule set including a plurality of initial reaction rules of a hydrocracking reaction in an initialization state, and a kinetic equation in which an initial reaction rate constant associated with the initial reaction rules is preset;

the model operation module is connected with the raw material characterization module and used for operating the hydrocracking molecular-level reaction model according to the raw material molecular composition data, the raw material physical property data and preset reaction conditions to obtain product physical property data and product yield of a simulation output product;

an updating module, connected to the model initializing module and the model operating module, for obtaining an enabling state of the initial reaction rule, a first difference between the product physical property data and the actual product physical property data, and a second difference between the product yield and the actual product yield, and updating at least one of the reaction rule set and the initial reaction rate constant according to the enabling state of the initial reaction rule, the first difference between the product physical property data and the actual product physical property data, and the second difference between the product yield and the actual product yield until the first difference and the second difference meet a preset requirement, and taking the updated reaction rule set as a constructed target reaction rule set; the update module includes:

the starting state determining module is used for determining whether a target reaction rule which is not started exists according to the starting state of the initial reaction rule;

the first rule adjusting module is connected with the starting state determining module and used for adjusting the target reaction rule under the condition that the target reaction rule exists until the adjusted reaction rules are all started;

and the setting module is used for setting the effective molecule library.

10. The building apparatus according to claim 9, wherein the update module further comprises:

an iteration judgment module, configured to determine whether the first gap and the second gap meet a preset requirement under the condition that the initial reaction rule or the adjusted reaction rule are all in an enabled state;

a reaction rate constant adjusting module, connected to the first rule adjusting module, for adjusting the initial reaction rate constant when at least one of the first gap or the second gap does not meet a preset requirement, operating the hydrocracking molecular-scale reaction model according to the adjusted reaction rate constant, and detecting a first gap and a second gap corresponding to the adjusted reaction rate constant; under the condition that the first difference and the second difference corresponding to the adjusted reaction rate constant are detected to change along with the adjustment of the reaction rate constant, the reaction rate constant is adjusted according to the change trend, so that the first difference and the second difference corresponding to the adjusted reaction rate meet the preset requirement;

and the second rule adjusting module is connected with the reaction rate constant adjusting module and is used for continuously adjusting the initial reaction rule or the adjusted reaction rule in the starting state under the condition that the first difference and the second difference which correspond to the adjusted reaction rate constant are not changed along with the adjustment of the reaction rate constant until the first difference and the second difference which correspond to the continuously adjusted reaction rule meet the preset requirement.

11. The building apparatus according to claim 10, wherein the first rule adjusting module comprises:

the first data acquisition module is used for acquiring target raw material molecule composition data corresponding to a target reaction rule under the condition that the target reaction rule which is not started exists;

the first screening rule checking module is connected with the first data acquisition module and used for judging whether the target raw material molecule composition data can be used as a reactant according to a reactant selection rule in the target reaction rule;

the first product generation rule checking module is connected with the first screening rule checking module and used for checking whether the reaction product generation rule meets all mappings of expected reaction products relative to the reactant structure vectors under the condition that the judgment result is yes;

the first product existence checking module is connected with the first product generation rule checking module and used for checking whether all theoretical reaction products obtained according to the reaction product generation rule exist in the effective molecular library or not under the condition that the checking result is yes;

the first rule positioning adjustment module is connected with the first product existence verification module and used for adjusting or deleting a branch product generation rule corresponding to a target theoretical reaction product which does not exist in the effective molecular library under the condition that the verification result is negative, so that all theoretical reaction products obtained corresponding to the adjusted reaction product generation rule exist in the effective molecular library; wherein the branch product generation rule is a branch execution rule in the reaction product generation rule.

12. The building apparatus of claim 11, wherein the first rule positioning adjustment module is further configured to:

and under the condition that the checking result is negative, adjusting the reaction product generation rule so that the adjusted reaction product generation rule meets all mappings of the expected reaction product relative to the reactant structure vector.

13. The building apparatus according to claim 10, wherein the second rule adjusting module comprises:

the second data acquisition module is used for acquiring raw material molecule composition data corresponding to the current reaction rule aiming at each current reaction rule in the initial reaction rule or the adjusted reaction rule in the starting state;

the second screening rule checking module is connected with the second data acquisition module and used for judging whether the raw material molecule composition data can be used as a reactant according to a reactant selection rule corresponding to the current reaction rule;

the second product generation rule checking module is connected with the second screening rule checking module and used for checking whether the reaction product generation rule corresponding to the current reaction rule meets all mappings of expected reaction products relative to the reactant structure vectors or not under the condition that the judgment result is yes;

the second product existence checking module is connected with the second product generation rule checking module and used for checking whether all theoretical reaction products obtained according to the reaction product generation rule exist in the effective molecular library or not under the condition that the checking result is yes;

the second rule positioning adjustment module is connected with the second product existence verification module and used for adjusting or deleting the branch product generation rule corresponding to the target theoretical reaction product which does not exist in the effective molecular library under the condition that the verification result is negative, so that all theoretical reaction products obtained corresponding to the adjusted reaction product generation rule exist in the effective molecular library; wherein the branch product generation rule is a branch execution rule in the reaction product generation rule.

14. The building apparatus according to claim 13, wherein the second rule positioning adjustment module is further configured to:

under the condition that the judgment result is negative, adjusting the reactant selection rule, so that the adjusted reactant selection rule can be used as a reactant after screening the raw material molecule composition data;

15. The build device of claim 9, wherein the feedstock characterization module comprises:

the crude oil molecule characterization module is used for performing molecular analysis on crude oil data according to a mapping relation formed by crude oil data and crude oil molecules stored in advance in a crude oil molecule database to obtain crude oil molecule composition data, wherein the crude oil data comprises crude oil property data, real boiling point narrow fraction data and wide fraction data;

the crude oil cutting module is connected with the crude oil molecule characterization module and used for simulating a crude oil fraction cutting method of an atmospheric and vacuum distillation device, crude oil molecule composition data is used as a feed material, cutting is carried out according to the actual boiling point ranges of naphtha, a first distillation normal line, a second distillation normal line, a third distillation normal line, light wax oil, heavy wax oil and residual oil, and molecular composition data and physical property data of the naphtha, the first distillation normal line, the second distillation normal line, the third distillation normal line, the light wax oil, the heavy wax oil and the residual oil are obtained;

and the raw material mixing module is connected with the crude oil cutting module and is used for mixing molecular composition data of the distillation normal first line, the distillation normal third line, the light wax oil, the delayed coking light wax oil and the catalytic cracking diesel oil according to a set proportion to obtain raw material molecular composition data and raw material physical property data of the hydrocracking mixed raw material.

16. The build device of any one of claims 9-15, further comprising:

the optimization target determination module is used for determining the set target product yield and the target product physical property as optimization targets;

the regression module is connected with the optimization target determination module and used for operating the hydrocracking molecular-level reaction model according to the target reaction rule set and carrying out regression iteration solution on a reaction rate constant;

the optimization model generation module is connected with the regression module and used for determining an optimal solution as an optimal reaction rate constant corresponding to each target reaction rule in the target reaction rule set under the condition that the optimal solution exists in an iteration mode, and constructing an optimized hydrocracking molecular-level reaction model according to the target reaction rule set and the optimal reaction rate constant;

wherein the update module is further configured to: and under the condition that the optimal solution does not exist in the iteration, continuously adjusting the reaction rules in the target reaction rule set until the adjusted target reaction rules correspondingly have the optimal solution in the iteration.

17. An electronic device is characterized by comprising a processor, a communication interface, a memory and a communication bus, wherein the processor, the communication interface and the memory are communicated with each other through the communication bus;

a memory for storing a computer program;

a processor for implementing the method of any one of claims 1 to 8 when executing a program stored on a memory.

18. A computer-readable storage medium, on which a computer program is stored, which, when being executed by a processor, carries out the method of any one of claims 1-8.