CN-122024878-A - Method, device and equipment for simplifying reaction network in molecular level refining process

CN122024878ACN 122024878 ACN122024878 ACN 122024878ACN-122024878-A

Abstract

The specification relates to the technical field of petrochemical industry and provides a method, a device and equipment for simplifying a reaction network in a molecular level refining process, wherein the method comprises the steps of determining a reaction network topological graph corresponding to a target refining process; generating a transition probability matrix among all nodes in the reaction network topological graph, determining the node importance degree in the reaction network topological graph according to the transition probability matrix, executing an iteration process of node deletion according to the node importance degree of all nodes in the reaction network topological graph, stopping iteration until a first iteration stopping condition is reached, and outputting the corresponding reaction network topological graph as a target reaction network when the first iteration stopping condition is reached. The embodiment of the specification can reduce the calculation amount of simulation in the reaction process of the refining process and the hardware resource requirement on computer equipment.

Inventors

HU YIJIONG
QIU TONG
ZHANG CHEN
JI YE
CAI GUANGQING
WANG HONGLI
LI CHUNPENG

Assignees

中国石油天然气股份有限公司

Dates

Publication Date: 20260512
Application Date: 20241112

Claims (14)

1. A method for simplifying a reaction network in a molecular level refining process, comprising: Determining a reaction network topological graph corresponding to a target refining process, wherein the reaction network topological graph comprises reactant molecular nodes, reaction nodes and product molecular nodes, and connecting edges between the reactant molecular nodes and the reaction nodes point to the reaction nodes from the reactant molecular nodes; Generating a transition probability matrix among all nodes in the reaction network topological graph, and determining the importance of the nodes in the reaction network topological graph according to the transition probability matrix; according to the node importance of each node in the reaction network topological graph, executing an iteration process of node deletion until a first iteration stop condition is reached; And outputting the corresponding reaction network topological graph as a target reaction network when the first iteration stop condition is reached.
2. The method for simplifying a reaction network in a molecular level refining process according to claim 1, wherein generating a transition probability matrix between nodes in the reaction network topology and determining the importance of the nodes in the reaction network topology according to the transition probability matrix comprises: Acquiring a connection relation between nodes in the reaction network topological graph; Constructing an adjacent matrix A for representing the connection relation between the nodes according to the connection relation, wherein an element A ij in the adjacent matrix A is used for representing the connection state from the node i to the node j with directivity, and the element value of the element A ij is associated with the corresponding reaction parameter information of the two nodes; Determining a transition probability matrix for representing the transition probability among the nodes according to the adjacent matrix; Taking the duty ratio of each molecule in the target refining process when starting reaction as an initial value of the node importance of the corresponding molecule node, and carrying out iterative calculation on the node importance of each node according to the transition probability matrix until a second iteration stop condition is reached; and acquiring the node importance of each node in the corresponding reaction network topological graph when the second iteration stop condition is reached.
3. The method for simplifying the reaction network in the molecular level refining process according to claim 1, wherein the iterative process of node pruning is performed according to the node importance of each node in the reaction network topology, and the method comprises the steps of: According to the node importance ranking of each node in the reaction network topological graph, K nodes with the lowest node importance in ranking are used as candidate nodes; S nodes are selected from K candidate nodes to be deleted, so that the deviation between a molecular level refining simulation result corresponding to the pruned reaction network topological graph and an actual refining result is the lowest, wherein K and S are positive integers, and K is more than or equal to S; judging whether the pruned reaction network topological graph needs to update reaction parameters or not; if the reaction parameters are required to be updated, updating the reaction parameters of the pruned reaction network topology according to the actual composition data of the products corresponding to the pruned reaction network topology; And taking the updated corresponding reaction network topological graph as a processing object of node pruning of the next round to continue the node pruning iterative process of the next round.
4. The molecular level refining process reaction network simplification method of claim 1, wherein the first iteration stop condition comprises: the current reaction network topology diagram reaches a preset deletion range.
5. The method of claim 4, wherein the predetermined pruning range is a predetermined pruning ratio or a predetermined pruning number, and the predetermined pruning ratio is a ratio of a total number of pruned nodes to a total number of nodes in the initial reactive network topology.
6. The method for simplifying the reaction network in the molecular level refining process according to claim 1, wherein the initial reaction network topology is constructed in advance by: Obtaining each reaction involved in the target refining process at a molecular level; constructing a path model of reactant molecules for generating product molecules based on the reaction rules according to the reaction rules corresponding to the reactions and the interconversion relations among the molecules; And constructing a network topology diagram of the path model based on a petri network form to obtain an initial reaction network topology diagram corresponding to the target refining process.
7. The method for simplifying a network in a molecular level refining process according to claim 6, wherein the constructing the network topology based on petri nets comprises: Aiming at a first logic relation pointing from reactant molecules to first reactions in the path model, taking the reactant molecules as library nodes in a reaction network topology graph in a petri network form, taking the pointed first reactions as transition nodes in the reaction network topology graph in the petri network form, and taking the first logic relation as a first directed connecting edge in the reaction network topology graph in the petri network form; And aiming at a second logic relation in the path model, which points to the product molecules from a second reaction, taking the second reaction as a library node in a reaction network topological graph in a Petri network form, taking the pointed product molecules as transition nodes in the reaction network topological graph in the Petri network form, and taking the second logic relation as a second directed connecting edge in the reaction network topological graph in the Petri network form.
8. The method for simplifying a reaction network in a molecular level refining process according to claim 1, wherein a connecting edge in the reaction network topology is provided with a connecting edge weight, and the connecting edge weight value of the connecting edge is determined according to a formula w=v×k, wherein w is the connecting edge weight value of the connecting edge, v is a reaction rate constant of a reaction node in two nodes connected by the connecting edge, and k is a stoichiometric coefficient of a reactant molecular node or a product molecular node connected by the connecting edge.
9. The molecular level refining process reaction network simplification method according to claim 2, wherein the determining a transition probability matrix for representing a transition probability between the respective nodes based on the adjacency matrix includes: Calculating the sum of element values of each element in each row of the adjacent matrix to obtain the outgoing chain weight sum W i of the node i corresponding to the row serial number of the row; And calculating the ratio of each element A ij in the adjacency matrix to the outgoing chain weight sum W i of the corresponding node i to obtain the transition probability A ij /W i of randomly jumping from the node i to the node j, wherein the transition probability A ij /W i is used as an element of the transition probability matrix.
10. The molecular level refining process reaction network simplification method of claim 2, wherein the second iteration stop condition includes: The iteration number reaches a set threshold, or the node importance converges to a target value.
11. A molecular level refining process reaction network simplifying device, comprising: The topology diagram determining module is used for determining a reaction network topology diagram corresponding to the target refining process, wherein the reaction network topology diagram comprises reactant molecular nodes, reaction nodes and product molecular nodes, and the connecting edges between the reactant molecular nodes and the reaction nodes point to the reaction nodes from the reactant molecular nodes; the importance determining module is used for generating a transition probability matrix among all nodes in the reaction network topological graph and determining the importance of the nodes in the reaction network topological graph according to the transition probability matrix; The iteration deleting module is used for executing an iteration process of node deleting according to the node importance of each node in the reaction network topological graph until a first iteration stopping condition is reached; And the data output module is used for outputting the corresponding reaction network topological graph as a target reaction network when the first iteration stop condition is reached.
12. A computer device comprising a memory, a processor, and a computer program stored on the memory, characterized in that the computer program, when being executed by the processor, performs the instructions of the method according to any one of claims 1-10.
13. A computer storage medium having stored thereon a computer program, which, when executed by a processor of a computer device, performs the instructions of the method according to any of claims 1-10.
14. A computer program product, characterized in that the computer program product comprises a computer program which, when being executed by a processor of a computer device, carries out the instructions of the method according to any one of claims 1-10.

Description

Method, device and equipment for simplifying reaction network in molecular level refining process Technical Field The specification relates to the technical field of petrochemical industry, in particular to a method, a device and equipment for simplifying a reaction network in a molecular level refining process. Background In the field of petroleum processing, the method has higher and higher requirements on the yield, the energy efficiency ratio and the like in the molecular refining process, and the iterative optimization of the production line structure, the production process and the like is required continuously. In the process of realizing the inventive concept, the inventor finds that at least the following technical problems exist in the related art, the simulation of each production device and production line process is performed by constructing a numerical simulation model corresponding to a molecular refining process, in the process of constructing a production model corresponding to a production device, the constructed production model is required to reflect a molecular reaction process and correspond to a realistic production process and production data, so that some schemes perform the construction of a reaction network based on a reaction mechanism, for example, the reaction network of performing a hydrocracking process by wax oil (VacuumGas Oil, VGO) is constructed according to the reaction mechanism model, the molecular reaction is taken as a basic reaction, all molecules participating in the reaction process are included in the reaction network obtained by construction, and the mechanism model includes most of details in the reaction process, which are very similar to the actual chemical reaction process. However, as the reaction quantity involved in the actual refining process is hundreds to thousands or more, the reaction network constructed in the mode has huge scale and low calculation efficiency, and the requirement on hardware resources of computer equipment is high, the calculation quantity is huge, and the overload is easy to cause downtime when the corresponding refining process is used for carrying out the reaction process simulation. Disclosure of Invention The embodiment of the specification aims to provide a method, a device and equipment for simplifying a reaction network in a molecular level refining process, so as to reduce the calculation amount of simulation in the refining process reaction process and the hardware resource requirement on computer equipment. In order to achieve the above object, in one aspect, an embodiment of the present disclosure provides a method for simplifying a reaction network in a horizontal refining process, including: Determining a reaction network topological graph corresponding to a target refining process, wherein the reaction network topological graph comprises reactant molecular nodes, reaction nodes and product molecular nodes, and connecting edges between the reactant molecular nodes and the reaction nodes point to the reaction nodes from the reactant molecular nodes; Generating a transition probability matrix among all nodes in the reaction network topological graph, and determining the importance of the nodes in the reaction network topological graph according to the transition probability matrix; according to the node importance of each node in the reaction network topological graph, executing an iteration process of node deletion until a first iteration stop condition is reached; And outputting the corresponding reaction network topological graph as a target reaction network when the first iteration stop condition is reached. In the method for simplifying a reaction network in a molecular level refining process according to the embodiment of the present disclosure, the generating a transition probability matrix between each node in the reaction network topology graph, and determining the importance of the node in the reaction network topology graph according to the transition probability matrix includes: Acquiring a connection relation between nodes in the reaction network topological graph; Constructing an adjacent matrix A for representing the connection relation between the nodes according to the connection relation, wherein an element A ij in the adjacent matrix A is used for representing the connection state from the node i to the node j with directivity, and the element value of the element A ij is associated with the corresponding reaction parameter information of the two nodes; Determining a transition probability matrix for representing the transition probability among the nodes according to the adjacent matrix; Taking the duty ratio of each molecule in the target refining process when starting reaction as an initial value of the node importance of the corresponding molecule node, and carrying out iterative calculation on the node importance of each node according to the transition probability matrix until a second iteration