CN115841851B

CN115841851B - Construction method and device of hydrocracking molecular-level reaction rule

Info

Publication number: CN115841851B
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: 2023-06-06
Anticipated expiration: 2043-02-20
Also published as: CN115841851A

Abstract

The disclosure relates to a method and a device for constructing a hydrocracking molecular-level reaction rule, wherein the method comprises the following steps: carrying out 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; constructing and initializing a hydrocracking molecular-level reaction model for simulating a reaction process; according to the raw material molecular composition data, the raw material physical property data and the 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 physical property data of the product and the physical property data of the actual product and the second difference between the yield of the product and the yield of the actual product until the first difference and the second difference meet preset requirements, and taking the updated reaction rule set as a target reaction rule set after completion of construction.

Description

Construction method and device of hydrocracking molecular-level reaction rule

Technical Field

The present disclosure relates to the field of petroleum processing technology and computer technology, and in particular, to a method and apparatus for constructing a hydrocracking molecular-level reaction rule.

Background

In modern oil refining technology, hydrocracking is a process of reducing more than 10% of molecules in a raw oil by hydrogenation. The hydrocracking raw material has wide range, comprises diesel oil, wax oil and other fractions, has various product types and good quality, and comprises the following components: liquefied gas, light naphtha, heavy naphtha, aviation kerosene, diesel oil and tail oil, wherein the liquefied gas, the light naphtha 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; heavy naphtha is a high-quality reforming raw material and is used for producing benzene, toluene, xylene and other basic chemical raw materials; the low-freezing diesel oil and aviation kerosene of-35 # produced by hydrocracking (the lowest temperature is minus 35 ℃) are high-added value 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 coping with the poor quality of crude oil resources and the increasingly strict environmental protection requirements. In recent years, with the rapid development of modern analysis technology and computer technology, major refining enterprises at home and abroad will develop molecular management technology as an important technical development direction. At present, research on the molecular management technology of the oil refining process at home and abroad mainly focuses on the analysis of the molecular composition of raw materials in the oil refining process and the simulation modeling of unit processes. However, to achieve maximum utilization of crude oil resources, it is most important to achieve optimal configuration of crude oil molecules in the oil refining process, and to achieve maximum benefit. Therefore, the molecular level simulation and optimization technology of the oil refining process is an important research content of the molecular management technology of the oil refining process.

Brief description of the hydrocracking unit process flow: the raw oil is preheated by a heat exchange network and then mixed with the thermal cycle hydrogen from the cycle hydrogen heating furnace, and then enters the top of the reactor, wherein the upper part of the reactor is a refining bed layer, the lower part of the reactor is a cracking bed layer, and both the refining bed layer and the cracking bed layer are provided with cold hydrogen injection to control the reaction temperature. The refining bed layer is used for removing O, N, S, metal and other impurity elements in the raw oil and carrying out olefin saturation and partial aromatic saturation reactions. The cracking bed layer is used for hydrocracking hydrocarbon to crack macro molecule into micro molecule and isomerizing reaction. The reaction product comes out 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, gas phase at the top of the hot high-pressure separator exchanges heat with the raw oil, then enters a high-pressure air cooler, oil gas at the outlet of the high-pressure air cooler enters a cold high-pressure separator, recycle hydrogen at the top of the cold high-pressure separator is removed from a recycle hydrogen compressor, and the pressurized recycle hydrogen is removed from a heating furnace and recycled 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 taken as low-pressure gas to be treated downstream after desulfurization, so that hydrogen in the gas phase is recovered. The cold low pressure separator oil phase is stripped of hydrogen sulfide. The oil phase of the hot high-pressure separator is decompressed by a hydraulic turbine and then is subjected to flash evaporation by a heat-removal 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 cold removal by the low-pressure separator, and the oil phase of the hot low-pressure separator is subjected to hydrogen sulfide stripping by a hydrogen sulfide stripping tower. After hydrogen sulfide is removed from the reaction generated oil in the stripping tower, the bottom oil is preheated by a heating furnace and then enters a fractionating tower to be cut into heavy naphtha, aviation kerosene, diesel oil and tail oil. The noncondensable gas at the top of the stripping tower is taken as hydrogenation dry gas to be treated downstream after desulfurization, and the C3-C5 components in the noncondensable gas are recovered. The stripper overhead is fed to a debutanizer for separation into liquefied gas and light naphtha.

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

Published patent CN108707473B: the 'structure-oriented lumped-based hydrocracking process modeling method' involves constructing 54 reaction rules by using 21 structure vectors, wherein 24 reaction rules are hydrofined, and 30 reaction rules are hydrocracked. Compared with classical structural vectors of a structure-oriented lumped method, the patent uses more specific structural vectors such AS AS (thiophene ring), AN1 (pyridine ring), AN2 (pyrrole ring) and the like, and does not use structural vectors such AS RS (thiol), NN (ring structure nitrogen), RN (amine) and the like, so that the disadvantage of the patent is that the raw material molecules cannot be comprehensively characterized. The model comprises 54 reaction rules, the number of the reaction rules is too large, the calculation speed of the reaction model is affected, the calculation time of the model is too long, 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

In order to solve or at least partially solve the technical problems found below: in the process of molecular level simulation of the oil refining process, most of model construction or optimization methods adopt fixed reaction rules, and the number of the reaction rules is too large to influence the calculation speed of a reaction model, so that the calculation time of the model is too long, the intelligent application of the model is not facilitated, and the requirement of on-line real-time optimization of a 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 of constructing a hydrocracking molecular-level reaction rule. The construction method comprises the following steps: carrying out 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; constructing and initializing a hydrocracking molecular-level reaction model for simulating a reaction process, wherein the hydrocracking molecular-level reaction model comprises the following components: a reaction rule set of hydrocracking and a kinetic equation, wherein the reaction rule set comprises a plurality of initial reaction rules of the hydrocracking reaction in an initialized state, and an initial reaction rate constant associated with the initial reaction rules is preset in the kinetic equation; according to the raw material molecular composition data, the raw material physical property data and preset reaction conditions, the hydrocracking molecular-level reaction model is operated 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, wherein the updated reaction rule set is used as a target reaction rule set after construction. The target reaction rule comprises a reactant selection rule and a reaction product generation rule; an effective molecular library is provided.

In some embodiments of the present disclosure, updating at least one of the set of reaction rules and the initial reaction rate constant according to the enabled state of the initial reaction rules, the first gap between the product physical property data and the actual product physical property data, and the second gap between the product yield and the actual product yield until the first gap and the second gap satisfy a preset requirement comprises: determining whether an unactivated target reaction rule exists according to the activation state of the initial reaction rule; adjusting the target reaction rule until the adjusted reaction rule is all started under the condition that the target reaction rule exists; in the case that the initial reaction rule or the adjusted reaction rule are all in an enabled state, the following steps are performed: determining whether the first gap and the second gap meet preset requirements; under the condition that at least one of the first gap or 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 adjusted first gap and the adjusted second gap; under the condition that the first gap and the second gap 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 gap and the second gap 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 rules are not changed along with the adjustment of the reaction rate constant, continuing to adjust the initial reaction rules or the adjusted reaction rules in the starting state until the first gap and the second gap corresponding to the adjusted reaction rules meet the preset requirements.

In some embodiments of the present disclosure, adjusting the target reaction rule in the presence of 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 yes, checking whether the reaction product generation rule meets all the mapping of the expected reaction product relative to the structural vector of the reactant; if the checking result is yes, checking whether all theoretical reaction products obtained according to the reaction product generation rule are in the effective molecular library; if the verification result is no, 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 which are correspondingly obtained by 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 method further comprises: if 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 the mappings of the expected reaction product to the reactant structural vector.

In some embodiments of the present disclosure, continuing to adjust the initial reaction rule or the adjusted reaction rule in the enabled state includes: for each current reaction rule of the above initial reaction rule or the adjusted reaction rule in the enabled state, the following steps are performed: acquiring 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 yes, checking whether the reaction product generation rule corresponding to the current reaction rule meets all the mappings of the expected reaction product to the structural vector of the reactant; if the checking result is yes, checking whether all theoretical reaction products obtained according to the reaction product generation rule are in the effective molecular library; if the verification result is no, 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 which are correspondingly obtained by 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: if 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 composition data of the raw material molecules; 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 the mappings of the expected reaction product to the reactant structural vector.

In some embodiments of the present disclosure, the above characterization of the molecular composition of crude oil data based on the refinery process results in feedstock molecular composition data and feedstock physical property data of the hydrocracked feedstock, comprising: carrying out 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; the method comprises the steps of simulating a crude oil fraction cutting method of an atmospheric and vacuum distillation device based on a built crude oil cutting module, taking crude oil molecular composition data as a feed, and cutting according to the actual boiling point ranges of naphtha, distillation normal first line, distillation normal second line, distillation normal third line, light wax oil, heavy wax oil and residual oil to obtain the molecular composition data and physical property data of the naphtha, the distillation normal first line, the distillation normal second line, the distillation normal third line, the light wax oil, the heavy wax oil and the residual oil; and (3) constructing a raw material mixing module, wherein the raw materials comprise delayed coking light wax oil and catalytic cracking diesel oil molecular composition data, and mixing 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 molecular composition data according to a set proportion based on the constructed raw material mixing module 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 method further comprises: determining the set yield and physical properties of the target product as optimization targets; running the hydrocracking molecular-level reaction model according to the target reaction rule set, and carrying out 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, continuing to adjust the reaction rules in the target reaction rule set until the adjusted target reaction rules correspondingly exist an iterative optimal solution.

In a second aspect, embodiments of the present disclosure provide a construction apparatus for a hydrocracking molecular scale reaction rule. The construction device comprises: the system 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 carrying out 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: the hydrocracking reaction rule set includes a plurality of initial reaction rules of the 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 is connected with the raw material characterization module and is 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 simulated output product. The updating module is connected with the model initializing module and the model running 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, 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 the updated reaction rule set is used as a target reaction rule set after construction.

In some embodiments of the present disclosure, the target reaction rules include a reactant selection rule and a reaction product formation rule. In some embodiments of the present disclosure, a setup module is included for setting up an effective molecular library.

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

In some embodiments of the present disclosure, the first rule adjustment module includes: the system comprises a first data acquisition module, a first screening rule verification module, a first product generation rule verification module, a first product existence verification module and a first rule positioning adjustment module. The first data acquisition module is used for acquiring target raw material molecule composition data corresponding to the 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 is used for judging whether the target raw material molecule composition data can be used as a reactant according to the reactant selection rule in the target reaction rule. And 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 the mapping of the expected reaction product relative to the reactant structural vector under the condition that the judgment result is yes. And the first product existence check module is connected with the first product generation rule check module and is used for checking whether all theoretical reaction products obtained according to the reaction product generation rule exist in the effective molecular library under the condition that the check result is yes. The first rule positioning adjustment module is connected with the first product existence check 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 check result is negative, so that all theoretical reaction products which are correspondingly obtained by 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 first rule positioning adjustment module is further configured to: if 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 the mappings of the expected reaction product to the reactant structural vector.

In some embodiments of the disclosure, the second rule adjustment module includes: the system comprises a second data acquisition module, a second screening rule verification module, a second product generation rule verification module, a second product existence verification module and a second rule positioning adjustment module. The second data obtaining module is configured to obtain, for each current reaction rule in the initial reaction rule or the adjusted reaction rule in the enabled state, raw material molecule composition data corresponding to the current reaction rule. The second screening rule checking module is connected with the second data acquisition module and is used for judging whether the raw material molecule composition data can be used as a reactant according to the 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 the mapping of the expected reaction product relative to the reactant structural vector or not 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 is used for checking whether all theoretical reaction products obtained according to the reaction product generation rule exist in the effective molecular library under the condition that the checking result is yes. The second rule positioning adjustment module is connected with the second product existence check 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 check result is negative, so that all theoretical reaction products which are correspondingly obtained by 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: if 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 composition data of the raw material molecules; 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 the mappings of the expected reaction product to the reactant structural vector.

In some embodiments of the present disclosure, the raw material characterization module includes: the device comprises a crude oil molecular characterization module, a crude oil cutting module and a raw material mixing module. The crude oil molecular characterization module is used for carrying out 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. The crude oil cutting module is connected with the crude oil molecular characterization module and is used for simulating a crude oil fraction cutting method of an atmospheric and vacuum distillation device, crude oil molecular composition data is used as a feed, and the cutting is carried out according to the actual boiling point ranges of naphtha, distillation normal first line, distillation normal second line, distillation normal third line, light wax oil, heavy wax oil and residual oil, so that the respective molecular composition data and physical property data of naphtha, distillation normal first line, distillation normal second line, distillation normal third line, light wax oil, heavy wax oil and residual oil are obtained. The raw material mixing module is connected with the crude oil cutting module and is used for mixing the molecular composition data of the distilled normal first line, the distilled 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 the raw material molecular composition data and the raw material physical property data of the hydrocracking mixed raw material.

In some embodiments of the present disclosure, the building apparatus further includes: the system comprises an optimization target determining module, a regression module and an optimization model generating module. The optimization target determining module is used for determining the set target product yield and target product physical properties as an optimization target. The regression module is connected with the optimization target determination module and is used for running the hydrocracking molecular-level reaction model according to the target reaction rule set and carrying out regression iteration solution on the reaction rate constant. The optimization model generation module is connected with the regression module and is used for determining the 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 used for: and under the condition that the optimal solution does not exist in the iteration, continuing to adjust the reaction rules in the target reaction rule set until the adjusted target reaction rules correspondingly exist an iterative optimal solution.

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-level 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 which, when executed by a processor, implements the method for constructing the hydrocracking molecular level reaction rule 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 carrying out 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, carrying an initial reaction rule into a hydrocracking molecular-level reaction model to calculate, simulating and outputting product physical property data and product yield of a product, and continuously adjusting the reaction rule according to the starting state 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 to realize adjustment and optimization of the reaction rule, so that the optimized rule can better simulate the crude oil refining reaction process, and the online simulation efficiency of the hydrocracking molecular-level reaction model is facilitated to be improved under the condition of ensuring the accuracy of simulation effects.

Drawings

The accompanying drawings, which are incorporated in and constitute a part of this specification, illustrate embodiments consistent with the 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 that are required to be used in the description of the embodiments or the related art will be briefly described below, and it will be apparent to those skilled in the art that other drawings can be obtained from these drawings without inventive effort.

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

FIG. 2 schematically illustrates a detailed implementation flowchart of step S140, according to an embodiment of the present disclosure;

FIG. 3 schematically illustrates a flow chart of a specific implementation of a method of constructing a hydrocracking molecular-level reaction rule according to an embodiment of the present disclosure;

FIG. 4 schematically illustrates a flow chart of a specific implementation of a method of constructing a hydrocracking molecular-level reaction rule according to another embodiment of the present disclosure;

FIG. 5 schematically illustrates a block diagram of a construction apparatus of a hydrocracking molecular-level reaction rule according to an embodiment of the present disclosure;

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

Detailed Description

According to the construction method of the hydrocracking molecular-level reaction rules, 24 molecular structure vectors are used according to the oil refining molecular management thought, 21 reaction rules accurately reflecting the hydrocracking process are constructed by adjusting the reaction rules based on the starting state of the reaction rules and the difference between the results and the actual results of the simulation output of the model, the hydrocracking reaction process is described by using fewer reaction rules, the hydrocracking molecular-level reaction model is rapidly calculated, and the intelligent application requirement of the model is met.

For the purposes of making the objects, technical solutions and advantages of the embodiments of the present disclosure more apparent, the technical solutions of the embodiments of the present disclosure will be clearly and completely described below with reference to the accompanying drawings in the embodiments of the present disclosure, and it is apparent that the described embodiments are some, but not all, embodiments of the present disclosure. All other embodiments, which can be made by one of ordinary skill in the art without undue burden from the disclosure, are within the scope of the disclosure.

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

Fig. 1 schematically shows a flow chart of a method of constructing a hydrocracking molecular-level reaction rule according to an embodiment of the present disclosure.

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

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

The molecular composition characterization method utilizes 24 structure increment segments to characterize the basic structure of the complex hydrocarbon molecules. Any petroleum molecule can be expressed in terms of a specific set of structurally incremental fragments. The molecular composition characterization method belongs to the lumped on the molecular scale, reduces the number of molecules in an actual system from millions to thousands, and greatly reduces the simulation complexity. The characterization method not only can represent alkane and cycloalkane, up to a complex aromatic hydrocarbon structure containing 50-60 carbon atoms, but also can represent alkene or cycloalkene as intermediate products or secondary reaction products, and further takes into consideration heteroatom compounds containing sulfur, nitrogen, oxygen and the like. The molecular composition characterization method can be used for physical property calculation of petroleum molecules and can also be used for describing complex reaction processes. Based on the molecular composition characterization method, the physical property calculation method of the petroleum fraction consisting of hydrocarbon molecules can be developed by combining the detailed analysis data of the petroleum fraction, and corresponding molecular structure and composition data can be analyzed aiming at domestic main self-produced crude oil. On the basis, simulation and optimization research of the molecular-grade oil refining process are carried out.

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

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

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

In sub-step S110c, based on the constructed raw material mixing module, the raw material molecular composition data and the raw material physical property data of the hydrocracking mixed raw material are obtained by mixing 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 molecular composition data according to a set proportion.

For example, in some embodiments, the python language is used to construct the corresponding executives 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, the hydrocracking molecular-level reaction model including: the hydrocracking reaction rule set includes a plurality of initial reaction rules of the 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.

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 rule may be a reaction rule regarding hydrocracking obtained from an existing literature search. In the initialization state, the number of the initial reaction rules contained in the hydrocracking reaction rule set is not limited, the updated reaction rules in the reaction rule set can be ensured to relatively accurately express the crude oil molecular refining process by adjusting the reaction rules later, and meanwhile, the number of the rules is reduced as much as possible so as to ensure the online execution efficiency of the model.

Reaction rate and reaction rate constant calculation formula:

wherein r represents the reaction rate, k represents the reaction rate constant, c _i Represents the concentration of component i, alpha _i The reaction series of the component i is represented, A represents a factor before, E represents activation energy, R represents thermodynamic constant, and T represents thermodynamic temperature.

And constructing a reaction kinetic program by using the python language, and correlating a reaction rate constant calculation formula for each reaction rule.

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

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

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

In an embodiment of the present disclosure, the reaction rules for hydrocracking include: and selecting a rule of reactant selection for reactant screening, wherein the rule is mapped to a reaction product generation rule by the reactant. In some or some reaction rules, execution rule branches corresponding to various reaction conditions may exist. In addition, for the molecular-level reaction model, the reaction rules are the reactant selection rules and the product generation rules for the raw materials and the products characterized by the molecular composition forms.

In step S140, at least one of the reaction rule set and the initial reaction rate constant is updated according to the starting state of the initial reaction rule, the first gap between the product physical property data and the actual product physical property data, and the second gap between the product yield and the actual product yield, until the first gap and the second gap meet the preset requirement, and the updated reaction rule set is used as the target reaction rule set after completion of the construction.

The first gap and the second gap may be represented by relative errors or by absolute errors.

When the relative error is used, the set threshold of the first difference may be 10% -15%, and the end point value may be, for example, 10%, 11%, 12%, 13%, 14%, 15%, etc. The second difference may be set to 10% -15%, and may take the end point values, for example, 10%, 11%, 12%, 13%, 14%, 15%, etc. The set threshold value can search an optimal value according to experimental effects through multiple experiments, and the reasonable number of the reaction rules contained in the obtained target reaction rule set and the simulation effect of the corresponding model are ensured to meet the requirements.

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, the mobile company Quann and Jaffe proposed a structure-directed lumped method (Structure Oriented Lumping) that uses 22 structure-delta fragments to characterize the basic structure of a complex hydrocarbon molecule, the 22 structure-delta fragments being as shown in table 1 below:

TABLE 1 22 Structure delta fragments

In 2005, jaffe proposed to add Ni and V structures on the basis of 22 structure increment fragments, reaching 24 structure increment fragments. According to the structure-oriented lumped method, any petroleum molecule can be expressed by a group of specific structure increment fragments, belongs to the lumped method on the molecular scale, reduces the number of molecules in an actual system from millions to thousands, and greatly reduces the simulation complexity.

The 10 hydrofining reaction rules comprise:

(1) A reaction scheme for hydrodesulfurization of mercaptans comprising:

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

product formation rules: RS1 = RS-1, the remaining building block values being consistent with the reactants;

product formation rules: RS2 = 1, ih2 = 1;

Wherein:

RS is the number of thiol bonds in the 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 a product II after mercaptan hydrocracking;

IH2 represents the saturation of product two;

(2) The reaction rules of hydrodesulfurization of thioether containing no benzene ring structure and only aliphatic ring structure include:

reactant selection rules: ns++1 & a6+=0 & n6+n5>0& ih > -2;

product formation rules:

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

the numerical values of the rest structural units are consistent with those of reactants;

product formation rules: RS2 = 1, ih2 = 1;

wherein: IH in the reaction rule of hydrodesulfurization of sulfide containing no benzene ring structure and only aliphatic ring structure represents the saturation of sulfide containing no benzene ring structure and only aliphatic ring structure, and other parameter meanings can be obtained by combining the reaction rule of hydrodesulfurization of table 1 and mercaptan, and are not repeated here.

(3) The reaction rule of hydrodesulfurization of thioether containing benzene ring structure comprises:

(1) case of no alicyclic ring:

reactant selection rules:

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

product formation rules:

ns1=ns-1, ih1=0, and the remaining building block values remain consistent with the reactants;

product formation rules:

RS2=1，IH2=1；

(2) case of containing an aliphatic ring:

Reactant selection rules:

NS≥1&A6==1&IH==0&N6+N5+N4+N3+N2+N1>0；

product formation rules:

n1=0, ih1=0, r1=r+n6+n5+n5+n4+n4+n3+n2+n1×1-NS 1, n61=0, n51=0, n41=0, n31=0, n21=0, n11=0, aa1=0, the remaining structural unit values remaining consistent with the reactants;

product formation rules:

RS2=1，IH2=1；

(4) The reaction rules of thiophene hydrodesulfurization include:

reactant selection rules:

A6+N6==0&N5==1&NS==1&IH==-2；

product formation rules:

ns1=ns-1, n51=0, ih1=1, r1=r+4, the remaining structural unit values remain consistent with the reactants;

product formation rules:

RS2=1，IH2=1；

(5) The reaction rules of dibenzothiophene hydrodesulfurization include:

reactant selection rules:

A6==2&N1==1&NS≥1&AA==1&IH==0；

product formation rules:

RS2=1，IH2=1；

(6) The reaction rules of pyridine hydrodenitrogenation include:

(1) without bridge bonds, the pyridine ring is not connected with other ring structures,

reactant selection rules:

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

product formation rules:

a1=an-1, a61=0, r1=r+me+5, br1=br+me, me1=0, ih1=1, the remaining building block values remain consistent with the reactants;

(2) without a bridge, the pyridine ring is not connected with A4, at least 1N 4 is connected, and no N3 exists,

Reactant selection rules:

A6==1&A4+N6==0&N4≥1&AN==1&IH==0；

product formation rules:

a1=an-1, a61=0, n41=n4-1, n61=1, r1=r+3, the remaining building block values remaining consistent with the reactants;

(3) without a bridge, the pyridine ring is not connected with A4, 1N 4 and 1N 3,

reactant selection rules:

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

product formation rules:

a1=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) without bridge bond, the pyridine ring is not connected with A4 and N4, and is connected with 1N 3,

reactant selection rules:

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

product formation rules:

a1=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 the inclusion of a bridging bond,

reactant selection rules:

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

product formation rules:

a1=an-1, a61=a6-1, aa1=0, r1=r+5, the remaining building block values remain consistent with the reactants;

(7) The reaction rules of quinoline hydrodenitrogenation include:

(1) in the case of the absence of a bridging bond,

reactant selection rules:

A6==1&AA==0&A4≥1&AN==1&IH==0；

product formation rules:

a1=an-1, a41=a4-1, r1=r+3, and the remaining structural unit values remain consistent with the reactants;

(2) containing a bridging bond, assuming that the bridging bond is attached to the pyridine ring,

Reactant selection rules:

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

product formation rules:

a1=an-1, a41=a4-1, r1=r+3, aa1=0, and the remaining structural unit values remain consistent with the reactants;

(8) The reaction rule of the hydrodenitrogenation of the fatty nitrogen comprises:

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

reactant selection rules:

A6≥1&NN≥1&N6+N5+N4+N3+N2+N1>0；

product formation rules:

nn1=nn-1, ih1=0, r1=r+n6×6+n5×5+n4×4+n3×3+n2×2+n1×1-nn×1, n61=0, n51=0, n41=0, n31=0, n21=0, n11=0, aa1=0, the remaining structural unit values remaining consistent with the reactants;

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

reactant selection rules:

A6==0&NN≥1&N6+N5+N4+N3+N2+N1>0；

product formation rules:

nn1=nn-1, ih1=1, r1=r+n6×6+n5×5+n4×4+n3×3+n2×2+n1×1-nn×1, br1=br+me, me1=0, n61=0, n51=0, n41=0, n31=0, n21=0, n11=0, aa1=0, the remaining structural unit values remaining consistent with the reactants;

(9) The reaction rules of the alcohol structure oxygen hydrodeoxygenation comprise:

reactant selection rules:

R>0&RO≥1&KO==0，

product formation rules:

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

(10) A reaction scheme for oxygen hydrodeoxygenation of carboxylic acid structures, comprising:

reactant selection rules:

KO==1&RO==1；

product formation rules:

ko1=ko-1; RO1 = RO-1, the remaining building block values being consistent with the reactants;

The 11 hydrocracking reaction rules described above include:

(1) A reaction regime for thermal cracking of short-chain n-alkanes, comprising:

(1) in the case that 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；

product formation rules:

r1=math.ceil (1+ (R/2)), ih1=1, the remaining building block values remain consistent with the reactants;

product formation rules:

R2=R-R1，IH2=0；

(2) in the case of 2 < R < 5,

reactant selection rules:

A6+N6+N5==0&R>2&R<5&br==0&IH==1；

product formation rules:

R2=R-R1，IH2=0；

(2) A reaction scheme for thermal cracking of long chain n-alkanes, comprising:

reactant selection rules:

A6+N6+N5==0&R≥16&br==0&IH==1；

product formation rules:

R2=R-R1，IH2=0；

(3) The reaction rules of normal alkane catalytic cracking include:

(1) in the case that R is more than or equal to 8,

reactant selection rules:

A6+N6+N5==0&R≥8&br==0&IH==1；

product formation rules:

R2=R-R1，IH2=0；

(2) in the case of 2 < R < 5,

reactant selection rules:

A6+N6+N5==0&R>2&R<5&br==0&IH==1；

product formation rules:

Product formation rules:

R2=R-R1，IH2=0；

(4) The reaction rules of isoparaffin catalytic cracking include:

(1) in the case that R is more than or equal to 10,

reactant selection rules:

A6+N6+N5==0&R≥10&br>0&IH==1；

product formation rules:

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-br 1;

(2) in the case of r= 4,

reactant selection rules:

A6+N6+N5==0&R==4&br>0&IH==1；

product formation rules:

R2=R-R1，IH2=1；

(5) A reaction scheme for isomerization of alkanes, comprising:

reactant selection rules:

A6+N6+N5==0&R≥6&br<2&IH==1；

product formation rules:

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

(6) The reaction rules of olefin hydrogenation saturation include:

reactant selection rules:

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

product formation rules:

ih1=ih+1, the remaining building block values remaining consistent with the reactants;

(7) The reaction rules for cycloalkane ring opening include:

reactant selection rules:

N4>0；

product formation rules:

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 remaining consistent with the reactants;

(8) Reaction rules for cleavage of cycloalkane side chains include:

(1) the reaction scheme for cleavage of cycloalkane side chains of R <16 and me >0 includes:

Reactant selection rules:

A6==0&N6+N5>0&R≥me+4&R<16&me>0；

product formation rules:

R1=R-me，br1=math.floor(R1/4)，IH1=1；

product formation rules:

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

(2) the reaction rules for cleavage of the cycloalkane side chain of R <16 and me= 0 include:

reactant selection rules:

A6==0&N6+N5>0&R≥me+4&R<16&me==0；

product formation rules:

R1=R，br1=math.floor(R1/4)，IH1=1；

product formation rules:

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

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

reactant selection rules:

A6==0&N6+N5>0&R≥16；

product formation rules:

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

product formation rules:

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

(4) the cycloalkane demethylation rules include:

reactant selection rules:

A6==0&N6>0&R==me+1&me>2；

product formation rules:

r1=r, ih1=1, if R1>3: br1=1, otherwise: br1=0;

product formation rules:

n62=0, n52=1, r2=1, me2=0, the remaining building block values remain consistent with the reactants;

(9) The reaction rule of the hydrogenation saturation of the aromatic rings A2, A4 and double A6 comprises the following steps:

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

reactant selection rules:

A6==1&A4>0&A2>0；

product formation rules:

a41 =0, a21=0, n41=n4+1, n21=n2+1, the remaining building block values remain consistent with the reactants;

(2) A6 is 1, and the reaction rule of the ring A4 hydrogenation comprises:

reactant selection rules:

A6==1&A4>0&A2==0；

product formation rules:

a41 =a4-1, n41=n4+1, the remaining building block values remain consistent with the reactants;

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

reactant selection rules:

A6==1&A4==0&A2>0；

product formation rules:

a21 =a2-1, n21=n2+1, the remaining building block values remain consistent with the reactants;

(4) a6 is 2, and the reaction rule of the simultaneous hydrogenation of the A2 ring and the A4 ring comprises:

reactant selection rules:

A6==2&A4>0&A2>0；

product formation rules:

a61 =a6-2, n61=n6+1, r1=r+6, a41=0, n41=n4+a4, a21=0, n21=n2+a2, aa1=0, the remaining structural unit values remaining consistent with the reactants;

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

reactant selection rules:

A6==2&A4>0&A2==0；

product formation rules:

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 remain consistent with the reactants;

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

reactant selection rules:

A6==2&A4==0&A2>0；

product formation rules:

a61 =a6-2, n61=n6+1, r1=r+6, a21=0, n21=n2+a2, aa1=0, the remaining building block values remain consistent with the reactants;

(7) The reaction rule of aromatic ring hydrogenation with A6 being 2 and A4 being 0 comprises:

reactant selection rules:

A6==2&A4+A2==0&N2+N1>0；

product formation rules:

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

m1=me-math.ceil (me/2), br1=br+math.ceil (me/2), the remaining building block values remain consistent with the reactants;

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

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

reactant selection rules:

A6==1&A4+A2==0&AA==0；

product formation rules:

a61 =a6-1, n61=n6+1, the remaining building block values remain consistent with the reactants;

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

reactant selection rules:

A6==1&A4+A2==0&AA>0&N1>0；

product formation rules:

a61 =a6-1, r1=r+6+n1, n11=0, aa1=0, the remaining building block values remain consistent with the reactants;

(11) The reaction rules for aromatic side chain cleavage include:

(1) the reaction rules for the side chain cleavage of br-containing aromatic hydrocarbons include:

reactant selection rules:

A6>0&R>me+2&br>0；

product formation rules:

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

product formation rules:

r2=r-R1, br2=math.ceil (br/2), the remaining building block values remain consistent with the reactants;

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

reactant selection rules:

A6>0&R>me+2&br==0；

Product formation rules:

R1=math.ceil((R-me-br)/2)，IH1=1；

product formation rules:

r2=r—r1, the remaining building block values remaining consistent with the reactants;

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

The meaning of the parameters in the above reaction rules can be obtained by combining the reaction rules of the hydrodesulfurization of the mercaptan and the reaction rules of the hydrodesulfurization of the sulfide containing no benzene ring structure and only the alicyclic structure, so that the details are not repeated.

FIG. 2 schematically illustrates a detailed implementation flowchart of step S140, according to an embodiment of the present disclosure; fig. 3 schematically illustrates a flowchart of a specific implementation of a method of constructing a hydrocracking molecular-level 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, at least one of the set of reaction rules and the initial reaction rate constant is updated according to the enabled state of the initial reaction rule, the first gap between the product physical property data and the actual product physical property data, and the second gap between the product yield and the actual product yield, until the first gap and the second gap satisfy a preset requirement, including the sub-steps of: s141, S142, S143, S144, S145a or S145b.

In sub-step S141, it is determined whether there is an unexposed target reaction rule according to the enabled state of the initial reaction rule.

For example, in some embodiments, each time a hydrocracking molecular level reaction model is run, a solution table of reaction rules is correspondingly generated, which identifies the reaction rules that are enabled. For example, M (M is an integer) initial reaction rules are shared, including two reaction rules of 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, 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-level reaction model is run based on feedstock characterization data. The raw material characterization data includes: raw material molecular composition data and raw material physical property data of the hydrocracking raw material; and operating a hydrocracking molecular-level reaction model according to the raw material characterization data and preset reaction conditions.

In sub-step S142, in the presence of the target reaction rule, the target reaction rule is adjusted until the adjusted reaction rules are all enabled.

Wherein, in the absence of the target reaction rule, the initial reaction rules are all considered to be in an enabled state.

In some embodiments of the present disclosure, in the step S142, adjusting the target reaction rule if the target reaction rule exists includes:

a next substep S1421, in which, when there is a target reaction rule that has not been activated, target raw material molecule composition data corresponding to the target reaction rule is obtained;

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

a next substep S1423a, in which, if the determination result is yes, checking whether the reaction product generation rule satisfies all mappings of the expected reaction product to the reactant structural vector;

step S1423b, in which the reactant selection rule is adjusted if the judgment 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 next substep S1424a, in which, if the result of the check is yes, checking whether all the theoretical reaction products obtained according to the reaction product generation rule described above are present in the effective molecular library;

A sub-step S1424b, in which the reaction product generation rule is adjusted if the inspection result is no, so that the adjusted reaction product generation rule satisfies all mappings of the expected reaction product to the reactant structure vector;

step S1425b, in which if the verification result is no, the branch product generation rule corresponding to the target theoretical reaction product which does not exist in the effective molecular library is adjusted or deleted, so that all the theoretical reaction products 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 case that the initial reaction rule or the adjusted reaction rule are all in an enabled state, the following steps are performed: s143, S144, S145a or S145b.

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

In sub-step S144, if at least one of the first gap or the second gap does not meet a preset requirement, the initial reaction rate constant is adjusted, the hydrocracking molecular-stage reaction model is operated according to the adjusted reaction rate constant, and the adjusted first gap and the adjusted second gap are detected.

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

In sub-step S145b, when it is detected that the adjusted first gap and the adjusted second gap do not change along 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 gap and the adjusted second gap corresponding to the continuously adjusted reaction rule meet the preset requirement.

In some embodiments of the present disclosure, in the above substep 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 the adjusted reaction rule in the enabled state, the following steps are performed:

acquiring 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 yes, checking whether the reaction product generation rule corresponding to the current reaction rule meets all the mappings of the expected reaction product to the structural vector of the reactant;

if 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 composition data of the raw material molecules;

if the checking result is yes, checking whether all theoretical reaction products obtained according to the reaction product generation rule are in the effective molecular library;

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 expected reaction products relative to the structural vectors of reactants;

if the verification result is no, 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 which are correspondingly obtained by 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 embodiments of the present disclosure, reactant molecules react according to a reaction rule set by a computer program, and if molecules do not react, this is a problem of program setting, and analysis from both the reaction rate constant k and the reaction rule is required. For example, after the hydrocracking molecular-level reaction model is run, the mass fraction of aromatic hydrocarbon in the tail oil product which is simulated output is found to be 18% which is far higher than the actual production value (about 3%), and the relative error between the two is (18% -3%)/3% = 500%, which is far higher than the set threshold (for example, 10%).

Firstly, gradually increasing a reaction rate constant k, and if the mass fraction of the aromatic hydrocarbon of the tail oil product can gradually decrease to an actual level, not adjusting a reaction rule;

if the mass fraction of the aromatic hydrocarbon in the tail oil product does not change along with the aromatic hydrocarbon saturation reaction rate constant k, the description is a problem of reaction rules, and the aromatic hydrocarbon saturation reaction rules need to be adjusted.

In an exemplary embodiment, in the process of adjusting the aromatic saturation reaction rule, firstly, opening tail oil product molecular composition data in Excel, screening aromatic molecules, sequencing the aromatic molecules from high to low according to mass fractions, analyzing mainly why the aromatic molecules do not undergo saturation reaction and do not undergo reaction, and adjusting according to the analyzed reasons. The stage can adopt a man-machine interaction mode to adjust the aromatic saturation reaction rules or construct artificial judgment logic into a machine execution program, and the machine execution program is used for adjusting the rules.

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 according to a reactant selection rule; after judging that the reagent selection rule has no problem, checking whether the product generation rule meets all changes of the expected reaction product relative to the structural vector of the reagent, and if the product generation rule has no problem after the check, checking whether the reaction product is in the effective molecular library. Since not all molecules can exist stably in nature, the effective molecular pool includes only molecules known to exist. For example, the A6 or N6 structure is connected with the N6 or N5 structure through a bridge, such structural molecules cannot exist stably, if molecules with such structures 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 generating the non-existence molecules is removed or modified.

Fig. 4 schematically illustrates a flow chart of a specific implementation of a method of constructing a hydrocracking molecular-level 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 above detailed steps of steps S110 to S140 may refer to the description and illustration of the previous embodiments, 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 target product yield and the target product physical properties are, for example, the relative error with respect to the actual product yield and the actual product physical properties is 8% or less, which is smaller than the set threshold (for example, 10%) for 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 regression iteration solution is performed on the reaction rate constant.

In step S430a, in the case where an optimal solution exists in the 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.

In step S430b, if the iteration does not have an optimal solution, the reaction rule in the target reaction rule set is continuously adjusted until the adjusted target reaction rule corresponds to the iterative optimal solution.

In the embodiment including S410, S420, S430a and S430b, by further optimizing the reaction rate constant of the model corresponding to the target reaction rule set, the reaction rate constant is facilitated to be optimized, accuracy of simulating the real reaction by the model is improved, and guidance can be provided for actual operation of the refining production device. Under some special situations, for example, the preset requirements of the first gap and the second gap are relatively low (for example, when the set relative error is smaller than 20%, the preset requirements are considered to be met), so that the accuracy of the whole model is required to be improved although the finally obtained target reaction rule set meets the preset requirements, when the optimization of the reaction rate constant is performed based on the target reaction rule, the situation that the expected accuracy requirement is not always achieved is found, namely, the situation that the optimal solution is not present is iterated, at the moment, the reaction rule in the target reaction rule set needs to be continuously readjusted, and then the iterative optimization is continuously performed on the reaction rate constant according to the rule in the adjusted target reaction rule set until the iterative optimal solution exists corresponding to the adjusted target reaction rule, so that the final model meets the expected accuracy.

In some embodiments, in the hydrocracking reaction, the main influencing factors of the reaction rate constant k include reaction temperature, hydrogen partial pressure, catalyst activity. In general, the hydrogen partial pressure is not adjusted, and the catalyst activity is kept stable for 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 realizing the product yield and physical properties can be obtained, and guidance can be provided for the actual operation and adjustment of the refining production device by adjusting the reaction temperature.

According to the embodiment of the disclosure, according to a molecular composition characterization method, the hydrocracking raw material is characterized, a hydrocracking molecular level reaction rule is constructed by using a computer language python, the reaction rule is brought into a hydrocracking molecular level reaction model to be calculated, a reaction result and a calculation speed are verified, the reaction rule is continuously adjusted according to the physical property deviation of a product, and finally 21 reaction rules are formed. The reaction rules used in the present invention are reduced by 33 compared to the 54 reaction rules used in patent CN 108707473B. The invention uses 21 reaction rules, the calculation time of the hydrocracking molecular-level reaction model is within 2 minutes, the product yield and the property are matched with the actual, and the comparison between the model calculation data and the actual is shown in the following table 2:

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

And inputting the product yield and physical properties into a regression program of the reaction rate constant k as optimization targets, obtaining the reaction rate constant k corresponding to 21 reaction rules through regression calculation, and providing guidance for optimizing and adjusting the production of the device. By establishing a calculation formula of a reaction rate constant k corresponding to each reaction rule, the product yield and physical property targets can be obtained through regression, the corresponding reaction temperature provides finer guidance for operation adjustment, an accurate reaction model is provided for online real-time optimization of the device, and reliable basic data is provided for plan optimization of the whole plant.

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

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

Referring to fig. 5, a construction apparatus 500 for a hydrocracking molecular-level reaction rule provided in an embodiment of the present disclosure includes: a raw materials characterization module 501, a model initialization module 502, a model execution module 503, and an update module 504.

The raw material characterization module 501 is configured to perform molecular composition characterization on crude oil data based on an oil refining process, so as to obtain raw material molecular composition data and raw material physical property data of a 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: the hydrocracking reaction rule set includes a plurality of initial reaction rules of the 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 a preset reaction condition, so as to obtain product physical property data and product yield of a simulated 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 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 a preset requirement, where the updated reaction rule set is used as a target reaction rule set after completion of the construction.

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

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

In some embodiments of the present disclosure, the first rule adjustment module includes: the system comprises a first data acquisition module, a first screening rule verification module, a first product generation rule verification module, a first product existence verification module and a first rule positioning adjustment module. The first data acquisition module is used for acquiring target raw material molecule composition data corresponding to the target reaction rule under the condition that the target reaction rule which is not started exists. The first screening rule checking module is configured to determine 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. And the first product generation rule checking module is used for checking whether the reaction product generation rule meets all the mapping of the expected reaction product relative to the reactant structural vector 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 configured to adjust or delete a branch product generation rule corresponding to a target theoretical reaction product that does not exist in the effective molecular library if the verification result is no, so that theoretical reaction products that are obtained by the adjusted reaction product generation rule are all existing 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 adjustment module is connected to the first rule adjustment module, and includes: the system comprises a second data acquisition module, a second screening rule verification module, a second product generation rule verification module, a second product existence verification module and a second rule positioning adjustment module. The second data obtaining module is configured to obtain, for each current reaction rule in the initial reaction rule or the adjusted reaction rule in the enabled state, raw material molecule composition data corresponding to the current reaction rule. The second screening rule checking module is configured to determine 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 the mappings of the expected reaction product to the reactant structural vector or not 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 configured to adjust or delete a branch product generation rule corresponding to a target theoretical reaction product that does not exist in the effective molecular library if the verification result is no, so that theoretical reaction products that are obtained by the adjusted reaction product generation rule are all existing 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 raw material characterization module includes: the device comprises a crude oil molecular characterization module, a crude oil cutting module and a raw material mixing module. The crude oil molecular characterization module is used for carrying out 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. The crude oil cutting module is used for simulating a crude oil fraction cutting method of an atmospheric and vacuum distillation device, taking crude oil molecular composition data as a feed, and cutting according to the actual boiling point ranges of naphtha, distillation normal first line, distillation normal second line, distillation normal third line, light wax oil, heavy wax oil and residual oil to obtain the molecular composition data and physical property data of the naphtha, the distillation normal first line, the distillation normal second line, the distillation normal third line, the light wax oil, the heavy wax oil and the residual oil. The raw material mixing module is used for mixing the molecular composition data of the distilled normal first line, distilled normal third line, light wax oil, delayed coking light wax oil and catalytic cracking diesel oil according to a set proportion to obtain the raw material molecular composition data and the raw material physical property data of the hydrocracking mixed raw material.

In some embodiments of the present disclosure, the building apparatus further includes: the system comprises an optimization target determining module, a regression module and an optimization model generating module. The optimization target determining module is used for determining the set target product yield and target product physical properties as an optimization target. The regression module is used for running the hydrocracking molecular-level reaction model according to the target reaction rule set and carrying out regression iteration solution on the reaction rate constant. And the optimization model generation module is used for determining the 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 iterating manner, 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 used for: and under the condition that the optimal solution does not exist in the iteration, continuing to adjust the reaction rules in the target reaction rule set until the adjusted target reaction rules correspondingly exist an iterative optimal solution.

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 some of the functionality of one or more of the modules may be combined with at least some of the functionality of other modules and implemented in one module. At least one of the functional modules included in the construction apparatus 500 may be implemented at least in part 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 as hardware or firmware in any other reasonable manner of integrating or packaging the circuits, or as any one of or a suitable combination of any of the three. Alternatively, at least one of the functional modules included in the construction apparatus 500 may be at least partially implemented as a computer program module, which when executed, may perform the corresponding functions.

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

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

Referring to fig. 6, an electronic device 600 provided by an 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 method for constructing the hydrocracking molecular-level reaction rule as described above when executing the program stored in the memory.

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

The computer-readable storage medium may be embodied in the apparatus/means described in the above embodiments; or may exist alone without being assembled into the apparatus/device. The computer-readable storage medium carries one or more programs which, when executed, implement methods in accordance with embodiments of the present 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, but is not limited to: 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 context of this 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 should be noted that in this document, relational terms such as "first" and "second" and the like are 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. Moreover, 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 phrase "comprising one … …" does not exclude the presence of other like elements in a process, method, article, or apparatus that comprises the element.

The foregoing is merely a specific embodiment of the disclosure to enable one skilled in the art to understand or practice the 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. The construction method of the hydrocracking molecular-level reaction rule is characterized by comprising the following steps of:

carrying out 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;

a hydrocracking molecular-level reaction model for simulating a reaction process is constructed and initialized, the hydrocracking molecular-level reaction model comprising: a reaction rule set of hydrocracking and a kinetic equation, wherein the reaction rule set comprises a plurality of initial reaction rules of the hydrocracking reaction in an initialized state, 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;

acquiring 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;

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, wherein the updated reaction rule set is used as a target reaction rule set after completion of construction;

updating at least one of the set of reaction rules and the initial reaction rate constant according to the starting state of the initial reaction rules, 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, including:

Determining whether an unactivated target reaction rule exists according to the activation state of the initial reaction rule;

adjusting the target reaction rule under the condition that the target reaction rule exists until the adjusted reaction rule is all enabled;

adjusting the target reaction rule in the presence of the target reaction rule, including:

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 yes, checking whether the reaction product generation rule meets all the mapping of the expected reaction product relative to the structural vector of the reactant;

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

under the condition that the verification result is negative, regulating 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 which are correspondingly obtained by the regulated 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;

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

setting an effective molecular library;

updating at least one of the set of reaction rules and the initial reaction rate constant according to the starting state of the initial reaction rules, 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 further comprising:

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

determining whether the first gap and the second gap meet preset requirements;

under the condition that at least one of the first gap or 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 adjusted first gap and the adjusted second gap;

under the condition that the first gap and the second gap 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 gap and the second gap corresponding to the adjusted reaction rate meet the preset requirement;

Under the condition that the first gap and the second gap corresponding to the adjusted reaction rules are not changed along with the adjustment of the reaction rate constant, continuing to adjust the initial reaction rules or the adjusted reaction rules in the starting state until the first gap and the second gap corresponding to the adjusted reaction rules meet preset requirements;

continuing to adjust the initial reaction rule or the adjusted reaction rule in the starting state, wherein the method comprises the following steps:

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

if yes, checking whether the reaction product generation rule corresponding to the current reaction rule meets all mappings of expected reaction products to the structural vectors of reactants;

Under the condition that the verification result is negative, regulating 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 which are correspondingly obtained by the regulated 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.

2. The method of constructing as defined in claim 1, further comprising:

if 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 detection result is negative, adjusting the reaction product generation rule so that the adjusted reaction product generation rule meets all the mappings of the expected reaction product to the reactant structural vector.

3. The method of claim 1, wherein the initial or adjusted reaction rules in the enabled state are further adjusted, 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 raw material molecular composition data;

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

carrying out 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;

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, taking crude oil molecular composition data as a feed, and cutting according to the actual boiling point ranges of naphtha, distillation normal first line, distillation normal second line, distillation normal third line, light wax oil, heavy wax oil and residual oil to obtain the molecular composition data and physical property data of naphtha, distillation normal first line, distillation normal second line, distillation normal third line, light wax oil, heavy wax oil and residual oil respectively;

And (3) constructing a raw material mixing module, wherein the raw materials comprise delayed coking light wax oil and catalytic cracking diesel oil molecular composition data, and mixing 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 molecular composition data according to a set proportion based on the constructed raw material mixing module to obtain raw material molecular composition data and raw material physical property data of the hydrocracking mixed raw material.

5. The construction method according to any one of claims 1 to 4, further comprising:

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

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;

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, continuing to adjust the reaction rules in the target reaction rule set until the adjusted target reaction rules correspondingly exist an iterative optimal solution.

6. The construction device of the hydrocracking molecular-level reaction rule is characterized by comprising the following components:

the raw material characterization module is used for carrying out 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 the following components: a reaction rule set of hydrocracking and a kinetic equation, wherein the reaction rule set comprises a plurality of initial reaction rules of the hydrocracking reaction in an initialized 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 is used for operating the hydrocracking molecular-level reaction model according to the raw material molecular composition data, the raw material physical property data and the preset reaction conditions to obtain product physical property data and product yield of a simulated output product;

the updating module is connected with the model initializing module and the model running 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 target reaction rule set after construction; the updating module comprises:

The starting state determining module is used for determining whether an unactivated target reaction rule exists according to the starting state of the initial reaction rule;

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

the first rule adjustment module includes:

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

the first product existence check module is connected with the first product generation rule check module and 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 check result is yes;

The first rule positioning adjustment module is connected with the first product existence check 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 check result is negative, so that all theoretical reaction products which are correspondingly obtained by 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;

the setting module is used for setting an effective molecular library;

the update module further includes:

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

The second rule adjustment module is connected with the reaction rate constant adjustment module and is used for continuously adjusting the initial reaction rule or the adjusted reaction rule in an enabled state under the condition that the adjusted first gap and the adjusted second gap are not changed along with the adjustment of the reaction rate constant, until the first gap and the second gap corresponding to the continuously adjusted reaction rule meet the preset requirement;

the second rule adjustment module includes:

the second data acquisition module is used for acquiring raw material molecule composition data corresponding to the current reaction rule according to 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 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;

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 the mappings of the expected reaction product relative to the reactant structural vector 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 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 connected with the second product existence check 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 check result is negative, so that all theoretical reaction products which are correspondingly obtained by 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.

7. The building apparatus of claim 6, wherein the first rule positioning adjustment module is further configured to:

8. The building apparatus of claim 6, wherein the second rule positioning adjustment module is further configured to:

9. The build apparatus of claim 6, wherein the feedstock characterization module comprises:

the crude oil molecular characterization module is used for carrying out molecular analysis on crude oil data according to a mapping relation between crude oil data and crude oil molecular composition stored in advance in the 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;

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

The raw material mixing module is connected with the crude oil cutting module and is used for mixing the molecular composition data of the distilled normal first line, the distilled 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 the raw material molecular composition data and the raw material physical property data of the hydrocracking mixed raw material.

10. The building apparatus according to any one of claims 6-9, further comprising:

the optimization target determining module is used for determining the set yield and physical properties of the target product as an optimization target;

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

the optimal model generation module is connected with the regression module and is 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, continuing to adjust the reaction rules in the target reaction rule set until the adjusted target reaction rules correspondingly exist an iterative optimal solution.

11. The electronic equipment 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 1-5 when executing a program stored on a memory.

12. A computer readable storage medium, on which a computer program is stored, characterized in that the computer program, when being executed by a processor, implements the method of any of claims 1-5.