Prediction method and device of electrochemical reaction path and computer equipment

Abstract

The invention relates to an electrochemical reaction path prediction method and device and computer equipment. The method comprises the following steps: carrying out electron transfer treatment on an initial molecular structure to obtain a plurality of cracked molecular structures; the electron transfer treatment comprises at least one of solvation treatment, bond breaking treatment and cracking molecule extraction treatment; and predicting an electrochemical reaction path of the initial molecular structure according to the initial molecular structure and the plurality of cracking molecular structures. By adopting the method, the initial molecular structure can be automatically subjected to electron transfer treatment of at least one of solvation treatment, bond breaking treatment and cracking molecule extraction treatment, so that a plurality of cracking molecular structures can be automatically obtained; therefore, various possible reaction paths between the initial molecular structure and a plurality of cracking molecular structures can be automatically and comprehensively considered, so that the electrochemical reaction path of the initial molecular structure can be quickly, conveniently and accurately predicted.

Description

Technical Field

[0001] This application relates to the field of electrochemistry technology, and particularly to a method, apparatus, and computer device for predicting an electrochemical reaction path. Background Art

[0002] With the rapid development of electrochemistry technology in the fields of energy, environment, and materials science, there is an increasing need to understand and predict the electrochemical reaction path at the molecular level. Among them, the electrochemical reaction path refers to the steps and sequence of electron transfer and material change during the reaction process. By analyzing the electrochemical reaction path of a single molecule, the changes that occur to the molecule after electron transfer can be understood.

[0003] However, the current methods for predicting electrochemical reaction paths have problems such as low prediction efficiency and dependence on human experience. Summary of the Invention

[0004] Based on this, in view of the above technical problems, it is necessary to provide a method, apparatus, and computer device for predicting an electrochemical reaction path that can improve the prediction efficiency of the electrochemical reaction path.

[0005] In a first aspect, this application provides a method for predicting an electrochemical reaction path, including:

[0006] Performing electron transfer processing on an initial molecular structure to obtain a plurality of cleaved molecular structures; the electron transfer processing includes at least one of solvation processing, bond breaking processing, and cleaved molecule extraction processing;

[0007] Predicting the electrochemical reaction path of the initial molecular structure according to the initial molecular structure and the plurality of cleaved molecular structures.

[0008] In one embodiment, the electron transfer processing includes the bond breaking processing and the cleaved molecule extraction processing. The performing electron transfer processing on the initial molecular structure to obtain a plurality of cleaved molecular structures includes:

[0009] Performing electron gain and loss processing on the initial molecular structure to obtain an intermediate molecular structure; the state of the intermediate molecular structure is a reduced state or an oxidized state;

[0010] Performing the bond breaking processing on the initial molecular structure or the intermediate molecular structure to obtain a plurality of bond broken structures;

[0011] Performing the cleaved molecule extraction processing on the plurality of bond broken structures to obtain the plurality of cleaved molecular structures.

[0012] In one embodiment, the performing the bond breaking processing on the initial molecular structure to obtain a plurality of bond broken structures includes:

[0013] Determine a plurality of first target bonds in the initial molecular structure according to the bond order of the initial molecular structure;

[0014] Perform bond-breaking processing on the plurality of first target bonds to obtain the plurality of bond-breaking structures.

[0015] In one embodiment, performing the bond-breaking processing on the intermediate molecular structure to obtain a plurality of bond-breaking structures, including:

[0016] Determine a plurality of second target bonds in the intermediate molecular structure according to the change amount between the bond order of the intermediate molecular structure and the bond order of the initial molecular structure;

[0017] Perform bond-breaking processing on the plurality of second target bonds to obtain the plurality of bond-breaking structures.

[0018] In one embodiment, the performing the cleavage molecule extraction processing on the plurality of bond-breaking structures to obtain the plurality of cleavage molecule structures includes:

[0019] Extract a plurality of first target undirected graphs from the first undirected graphs corresponding to each of the bond-breaking structures, and determine the plurality of first target undirected graphs as the plurality of cleavage molecule structures; the first target undirected graphs are not connected to other first target undirected graphs corresponding to each of the bond-breaking structures.

[0020] In one embodiment, the electron transfer processing further includes the solvation processing, and the method further includes:

[0021] Perform the solvation processing on the intermediate molecular structure to obtain a plurality of solvated structures;

[0022] The predicting the electrochemical reaction path of the initial molecular structure according to the initial molecular structure and the plurality of cleavage molecule structures includes:

[0023] Predict the electrochemical reaction path of the initial molecular structure according to the initial molecular structure, the plurality of solvated structures and the plurality of cleavage molecule structures.

[0024] In one embodiment, the performing the solvation processing on the intermediate molecular structure to obtain a plurality of solvated structures includes:

[0025] According to the wave function corresponding to the intermediate molecular structure, add ions at multiple extreme points of the electrostatic potential of the intermediate molecular structure, and optimize a plurality of structures after adding ions to obtain a plurality of stable structures;

[0026] Obtain the second undirected graph corresponding to each of the stable structures;

[0027] Deduplicate the multiple second undirected graphs to obtain the multiple solvation structures.

[0028] In one embodiment, predicting the electrochemical reaction path of the initial molecular structure according to the initial molecular structure and the multiple cleaved molecular structures includes:

[0029] Obtain the intermediate molecular structure and bond-breaking structure corresponding to each of the cleaved molecular structures;

[0030] Determine the electrochemical reaction path of the initial molecular structure according to the connection relationships between each of the cleaved molecular structures, the intermediate molecular structure and bond-breaking structure corresponding to each of the cleaved molecular structures, and the initial molecular structure.

[0031] In a second aspect, the present application also provides a device for predicting an electrochemical reaction path, including:

[0032] A processing module, configured to perform electron transfer processing on the initial molecular structure to obtain multiple cleaved molecular structures; the electron transfer processing includes at least one of solvation processing, bond-breaking processing, and cleaved molecule extraction processing;

[0033] A prediction module, configured to predict the electrochemical reaction path of the initial molecular structure according to the initial molecular structure and the multiple cleaved molecular structures.

[0034] In a third aspect, the present application also provides a computer device, including a memory and a processor, where the memory stores a computer program, and when the processor executes the computer program, the steps of the method for predicting the electrochemical reaction path in the first aspect above are implemented.

[0035] In a fourth aspect, the present application also provides a computer-readable storage medium, on which a computer program is stored, and when the computer program is executed by a processor, the steps of the method for predicting the electrochemical reaction path in the first aspect above are implemented.

[0036] In a fifth aspect, the present application also provides a computer program product, including a computer program, and when the computer program is executed by a processor, the steps of the method for predicting the electrochemical reaction path in the first aspect above are implemented.

[0037] The above-mentioned method, device and computer equipment for predicting the electrochemical reaction path perform electron transfer processing on the initial molecular structure to obtain multiple cracked molecular structures; the electron transfer processing includes at least one of solvation processing, bond-breaking processing, and cracked molecule extraction processing; and predict the electrochemical reaction path of the initial molecular structure according to the initial molecular structure and the multiple cracked molecular structures. In the embodiments of the present application, electron transfer processing of at least one of solvation processing, bond-breaking processing, and cracked molecule extraction processing can be automatically performed on the initial molecular structure, so that multiple cracked molecular structures can be automatically obtained. Thus, according to the initial molecular structure and the multiple cracked molecular structures, various possible reaction paths between the initial molecular structure and the multiple cracked molecular structures can be automatically and comprehensively considered, and therefore the electrochemical reaction path of the initial molecular structure can be predicted quickly, conveniently and accurately. BRIEF DESCRIPTION OF THE DRAWINGS

[0038] In order to more clearly illustrate the technical solutions in the embodiments of the present application or related technologies, the following will briefly introduce the drawings required for describing the embodiments of the present application or related technologies. Obviously, the drawings in the following description are only some embodiments of the present application. For those of ordinary skill in the art, other related drawings can be obtained based on these drawings without creative efforts.

[0039] Figure 1 It is an application environment diagram of the method for predicting the electrochemical reaction path in an embodiment;

[0040] Figure 2 It is a flowchart of the method for predicting the electrochemical reaction path in an embodiment;

[0041] Figure 3 It is a flowchart of the electron transfer processing step in an embodiment;

[0042] Figure 4 It is a flowchart of the method for predicting the electrochemical reaction path in another embodiment;

[0043] Figure 5 It is a flowchart of the method for predicting the electrochemical reaction path in an optional embodiment;

[0044] Figure 6 It is a structural block diagram of the device for predicting the electrochemical reaction path in an embodiment. DETAILED DESCRIPTION OF THE EMBODIMENTS

[0045] In order to make the objectives, technical solutions and advantages of the present application clearer, the present application will be further described in detail below with reference to the drawings and embodiments. It should be understood that the specific embodiments described herein are only used to explain the present application and are not used to limit the present application.

[0046] Unless otherwise defined, all technical and scientific terms used herein have the same meaning as commonly understood by one of ordinary skill in the art to which this application belongs; the terms used herein are for the purpose of describing specific embodiments only and are not intended to limit this application; the terms "including" and "having" and any variations thereof in the specification and claims of this application and the above description of the drawings are intended to cover non-exclusive inclusion.

[0047] In the description of the embodiments of this application, technical terms such as "first" and "second" are only used to distinguish different objects and cannot be understood as indicating or implying relative importance or implicitly indicating the quantity, specific order or primary-secondary relationship of the indicated technical features. In the description of the embodiments of this application, "a plurality of" means two or more unless otherwise specifically defined.

[0048] Reference to "embodiment" herein means that a particular feature, structure or characteristic described in connection with the embodiment can be included in at least one embodiment of this application. The phrase appears in various places in the specification and does not necessarily refer to the same embodiment, nor is it an independent or alternative embodiment mutually exclusive with other embodiments. Those skilled in the art will explicitly and implicitly understand that the embodiments described herein can be combined with other embodiments.

[0049] With the rapid development of electrochemical technologies in the fields of energy, environment, and materials science, there is an increasing need to understand and predict electrochemical reaction paths at the molecular level. Among them, the electrochemical reaction path refers to the steps and sequence of electron transfer and material changes during the reaction process. By analyzing the electrochemical reaction path of a single molecule, the changes that occur to the molecule after electron transfer can be understood.

[0050] However, in related technologies, the inference of electrochemical reaction paths usually relies on manual experience or the trial-and-error method. However, the above methods for inferring electrochemical reaction paths are not only time-consuming and laborious, but also for some complex electrochemical systems, it is difficult to comprehensively cover all possible reaction paths through experience, resulting in low efficiency and insufficient accuracy in inferring electrochemical reaction paths. Therefore, the current methods for predicting electrochemical reaction paths have the problem of low prediction efficiency.

[0051] After the background technology of the method for predicting electrochemical reaction paths provided by the embodiments of this application is introduced above, below, the implementation environment involved in the method for predicting electrochemical reaction paths provided by the embodiments of this application will be briefly described. The method for predicting electrochemical reaction paths provided by the embodiments of this application can be applied to, for example Figure 1In the computer device shown. The computer device can be a terminal or a server. The computer device includes a processor, a memory, an input / output interface, a communication interface, a display unit, and an input device. Among them, the processor, the memory, and the input / output interface are connected through a system bus, and the communication interface, the display unit, and the input device are connected to the system bus through the input / output interface. Among them, the processor of the computer device is used to provide computing and control capabilities. The memory of the computer device includes a non-volatile storage medium and an internal memory. The non-volatile storage medium stores an operating system and a computer program. The internal memory provides an environment for the operation of the operating system and the computer program in the non-volatile storage medium. The input / output interface of the computer device is used to exchange information between the processor and external devices. The communication interface of the computer device is used to communicate with external terminals in a wired or wireless manner, and the wireless manner can be implemented through WIFI, a mobile cellular network, NFC (Near Field Communication), or other technologies. The computer program, when executed by the processor, implements a method for predicting an electro-chemical reaction path. The display unit of the computer device is used to form a visually visible picture, which can be a display screen, a projection device, or a virtual reality imaging device. The display screen can be a liquid crystal display screen or an electronic ink display screen. The input device of the computer device can be a touch layer covering the display screen, or a button, a trackball, or a touchpad provided on the housing of the computer device, or an external keyboard, touchpad, or mouse, etc.

[0052] Those skilled in the art can understand that Figure 1 the structure shown in

[0053] is only a block diagram of some structures related to the solution of this application, and does not constitute a limitation on the computer device to which the solution of this application is applied. A specific terminal may include more or fewer components than those shown in the figure, or combine some components, or have different component arrangements. Figure 2 In one embodiment, as shown in Figure 1 the computer device in

[0054] S201, perform electron transfer processing on the initial molecular structure to obtain multiple cleaved molecular structures; the electron transfer processing includes at least one of solvation processing, bond breaking processing, and cleaved molecule extraction processing.

[0055] Among them, the initial molecular structure can be any kind of molecular structure, and the electron transfer treatment can include but is not limited to at least one of treatment methods such as redox treatment, solvation treatment, bond-breaking treatment, and cracked molecule extraction treatment. The cracked molecular structure refers to the fragment structure obtained by cracking the initial molecular structure. Multiple cracked molecular structures can form a fragment structure set, and the fragment structure set contains multiple molecules. It should be noted that in this application, electron transfer treatment can also be performed on each molecule in the fragment structure set, that is, each molecule in the fragment structure set can be cracked into smaller fragment structures. For common electrolyte molecules, such as ethylene carbonate, etc., generally after electron transfer treatment, sufficiently small fragment structures such as carbon dioxide and ethylene can be generated.

[0056] In the embodiments of this application, optionally, the computer device can perform bond-breaking treatment on the initial molecular structure to obtain multiple cracked molecular structures; or, the computer device can also perform cracked molecule extraction treatment on the initial molecular structure to obtain multiple cracked molecular structures; or, the computer device can further perform bond-breaking treatment and cracked molecule extraction treatment on the initial molecular structure to obtain multiple cracked molecular structures; or, the computer device can further perform redox treatment, solvation treatment, bond-breaking treatment, and cracked molecule extraction treatment on the initial molecular structure to obtain multiple cracked molecular structures. Of course, the embodiments of this application do not limit the specific implementation manner of obtaining multiple cracked molecular structures.

[0057] S202, predict the electrochemical reaction path of the initial molecular structure according to the initial molecular structure and multiple cracked molecular structures.

[0058] Among them, the electrochemical reaction path refers to the steps and sequence of electron transfer and material change during the reaction process.

[0059] In the embodiments of this application, optionally, if the electron transfer treatment does not include solvation treatment, the computer device can predict the electrochemical reaction path of the initial molecular structure according to the initial molecular structure and multiple cracked molecular structures; if the electron transfer treatment includes solvation treatment, the computer device can predict the electrochemical reaction path of the initial molecular structure according to the initial molecular structure, multiple cracked molecular structures, and multiple solvation structures obtained by solvation treatment. Of course, the embodiments of this application do not limit the specific implementation manner of predicting the electrochemical reaction path of the initial molecular structure.

[0060] In the above method for predicting the electrochemical reaction path, the initial molecular structure is subjected to electron transfer processing to obtain multiple cleaved molecular structures; the electron transfer processing includes at least one of solvation processing, bond breaking processing, and cleaved molecule extraction processing; based on the initial molecular structure and the multiple cleaved molecular structures, the electrochemical reaction path of the initial molecular structure is predicted. In the embodiments of the present application, at least one of solvation processing, bond breaking processing, and cleaved molecule extraction processing of the electron transfer processing can be automatically performed on the initial molecular structure, so that multiple cleaved molecular structures can be automatically obtained. Therefore, based on the initial molecular structure and the multiple cleaved molecular structures, various possible reaction paths between the initial molecular structure and the multiple cleaved molecular structures can be automatically and comprehensively considered, and thus the electrochemical reaction path of the initial molecular structure can be predicted quickly, conveniently, and accurately.

[0061] In one embodiment, the above electron transfer processing includes bond breaking processing and cleaved molecule extraction processing. Based on this, an implementation manner for obtaining multiple cleaved molecular structures is provided, that is, "performing electron transfer processing on the initial molecular structure to obtain multiple cleaved molecular structures" in the above S201, as Figure 3 shown, includes:

[0062] S301, performing electron gain and loss processing on the initial molecular structure to obtain an intermediate molecular structure; the state of the intermediate molecular structure is a reduced state or an oxidized state.

[0063] In the embodiments of the present application, the computer device can perform electron gain and loss processing (i.e., redox processing) on the initial molecular structure to obtain an intermediate molecular structure. Among them, the state of the intermediate molecular structure is a reduced state or an oxidized state.

[0064] S302, performing bond breaking processing on the initial molecular structure or the intermediate molecular structure to obtain multiple bond broken structures.

[0065] In the embodiments of the present application, optionally, the computer device can perform bond breaking processing on the initial molecular structure according to the bond order of the initial molecular structure to obtain multiple bond broken structures; or, the computer device can also perform bond breaking processing on the intermediate molecular structure according to the bond order of the intermediate molecular structure and the bond order of the initial molecular structure to obtain multiple bond broken structures.

[0066] S303, performing cleaved molecule extraction processing on the multiple bond broken structures to obtain multiple cleaved molecular structures.

[0067] In the embodiments of the present application, the computer device can perform cleaved molecule extraction processing on the multiple bond broken structures to obtain multiple cleaved molecular structures. In one of the embodiments, S303 includes:

[0068] Extract multiple first target undirected graphs from the first undirected graphs corresponding to each bond-breaking structure, and determine the multiple first target undirected graphs as multiple cleaved molecular structures; the first target undirected graphs are not connected to other first target undirected graphs corresponding to each bond-breaking structure.

[0069] In the embodiments of the present application, the computer device can obtain the first undirected graphs corresponding to each bond-breaking structure. Thus, multiple first target undirected graphs are extracted from the first undirected graphs corresponding to each bond-breaking structure, and the multiple first target undirected graphs are determined as multiple cleaved molecular structures. Among them, the first target undirected graphs are not connected to other first target undirected graphs corresponding to each bond-breaking structure. That is to say, it can be understood that the computer device can extract non-connected undirected graphs from the first undirected graphs corresponding to each bond-breaking structure as cleaved molecular structures. In this way, multiple cleaved molecular structures can be obtained.

[0070] Alternatively, for a system composed of metal cations and molecular fragments, the computer device can first remove all metal cations in the system to obtain the molecular structure after removal, and then extract non-connected undirected graphs from the first undirected graphs corresponding to each molecular structure after removal as cleaved molecular structures. In this way, multiple cleaved molecular structures can be obtained. At this time, the distance between the metal cation and the cleaved molecular structure can be defined as: the distance between the metal cation and the nearest atom among the multiple cleaved molecular structures, and the metal cation can be assigned to the cleaved molecular structure with the nearest distance.

[0071] In addition, since there may be some cleaved molecular structures with repeated calculations in the above process, to solve this problem, the embodiments of the present application can also convert the undirected graphs generated by the cleaved molecular structures into unique identifiers, and store the calculation data corresponding to each unique identifier in the database. The unique identifier can be a hash value, or the unique identifier can also be generated based on algorithms such as SMILES or InChi. The calculation data can include but is not limited to at least one of the wave function, energy (including but not limited to electronic energy, free energy, etc.), force, etc. of any molecular structure. Thus, when a new molecular structure is obtained, the computer device can first calculate the unique identifier of the molecular structure and detect whether the unique identifier of the molecular structure has been stored in the database.

[0072] If the unique identifier of the molecular structure has been stored in the database, the calculation data corresponding to the unique identifier of the molecular structure can be directly obtained from the database. Since it takes a long time to calculate the calculation data of the molecular structure through the molecular structure, in the embodiments of the present application, the calculation data is obtained through the database, which can reduce repeated calculations and thus improve the efficiency of obtaining the calculation data. In addition, if each type of molecular structure with similar structures in the database corresponds to the same unique identifier, it means that the calculation results corresponding to each molecular structure cannot be accurately obtained through the database. At this time, the step of retrieving the database can also be skipped, and the calculation results corresponding to each molecular structure are recalculated each time.

[0073] In this embodiment, the initial molecular structure can be automatically processed for electron gain and loss to obtain an intermediate molecular structure in a reduced state or an oxidized state, and the initial molecular structure or the intermediate molecular structure can be automatically processed for bond breaking to obtain a plurality of bond-breaking structures. Thus, the cracking molecule extraction process can be automatically performed on the plurality of bond-breaking structures, and a plurality of cracked molecular structures can be obtained automatically and conveniently.

[0074] In one embodiment, an implementation manner of bond-breaking processing is provided, that is, the above-mentioned S302 "perform bond-breaking processing on the initial molecular structure to obtain a plurality of bond-breaking structures" includes:

[0075] Determine a plurality of first target bonds in the initial molecular structure according to the bond order of the initial molecular structure.

[0076] Perform bond-breaking processing on the plurality of first target bonds to obtain a plurality of bond-breaking structures.

[0077] In the embodiments of the present application, the computer device can analyze the wave function of the initial molecular structure to obtain the bond order of the initial molecular structure. Thus, a plurality of first target bonds in the initial molecular structure can be determined according to the absolute value of the bond order of the initial molecular structure. Exemplarily, the computer device can determine the bonds in the initial molecular structure whose absolute value of the bond order is less than a preset bond order threshold as a plurality of first target bonds in the initial molecular structure. Among them, the first target bond refers to the bond that is most likely to break in the initial molecular structure, and the preset bond order threshold can be 0.5. Of course, the specific value of the preset bond order threshold in the embodiments of the present application is not limited. After that, the computer device can perform bond-breaking processing on the plurality of first target bonds to obtain a plurality of bond-breaking structures. In addition, the computer device can also judge the symmetry of the plurality of first target bonds according to the undirected graph of the initial molecular structure. For the plurality of symmetric first target bonds, only one of them needs to be subjected to bond-breaking processing.

[0078] In this embodiment, a plurality of first target bonds in the initial molecular structure can be determined according to the bond order of the initial molecular structure, and then the bond-breaking processing can be automatically performed on the plurality of first target bonds, so that a plurality of bond-breaking structures can be obtained automatically and conveniently.

[0079] In one embodiment, an implementation of bond-breaking processing is provided, that is, the above-mentioned S302 "perform bond-breaking processing on the intermediate molecular structure to obtain a plurality of bond-breaking structures", including:

[0080] Determine a plurality of second target bonds in the intermediate molecular structure according to the change amount between the bond order of the intermediate molecular structure and the bond order of the initial molecular structure.

[0081] Perform bond-breaking processing on the plurality of second target bonds to obtain a plurality of bond-breaking structures.

[0082] In the embodiment of the present application, the computer device can analyze the wave function of the initial molecular structure to obtain the bond order of the initial molecular structure, and analyze the wave function of the intermediate molecular structure to obtain the bond order of the intermediate molecular structure, so that a plurality of second target bonds in the intermediate molecular structure can be determined according to the change amount of the bond order of the intermediate molecular structure relative to the bond order of the initial molecular structure. Exemplarily, the computer device can determine the bonds in the intermediate molecular structure whose change amount of the bond order relative to the bond order of the initial molecular structure is greater than a preset change amount threshold as a plurality of second target bonds in the intermediate molecular structure. Among them, the second target bond refers to the bond that is most likely to break in the intermediate molecular structure. Of course, the specific value of the preset change amount threshold is not limited in the embodiment of the present application. Then, the computer device can perform bond-breaking processing on the plurality of second target bonds to obtain a plurality of bond-breaking structures. In addition, the computer device can also judge the symmetry of the plurality of second target bonds according to the undirected graph of the intermediate molecular structure, and for the plurality of symmetric second target bonds, only one of them needs to be subjected to bond-breaking processing.

[0083] In this embodiment, a plurality of second target bonds in the intermediate molecular structure can be determined according to the change amount between the bond order of the intermediate molecular structure and the bond order of the initial molecular structure, so that bond-breaking processing can be performed on the plurality of second target bonds, and a plurality of bond-breaking structures can be obtained automatically and conveniently.

[0084] In one embodiment, the above-mentioned electron transfer processing further includes solvation processing. Based on this, an implementation of solvation processing is provided, that is, the above-mentioned method for predicting the electrochemical reaction path, as Figure 4 shown, further includes:

[0085] S304, perform solvation processing on the intermediate molecular structure to obtain a plurality of solvated structures.

[0086] In the embodiment of the present application, the computer device can perform solvation processing on the intermediate molecular structure to obtain a plurality of solvated structures. In one of the embodiments, S304 includes:

[0087] According to the wave function corresponding to the intermediate molecular structure, ions are added at multiple extreme points of the electrostatic potential of the intermediate molecular structure, and multiple structures after adding ions are optimized to obtain multiple stable structures.

[0088] Obtain the second undirected graph corresponding to each stable structure.

[0089] Perform duplicate removal processing on multiple second undirected graphs to obtain multiple solvated structures.

[0090] In the embodiments of the present application, the computer device can pre-determine the wave function corresponding to the intermediate molecular structure, and by analyzing the wave function corresponding to the intermediate molecular structure, add ions at multiple extreme points of the electrostatic potential of the intermediate molecular structure to obtain multiple structures after adding ions, and optimize the multiple structures after adding ions to obtain multiple stable structures. Among them, the extreme points can include minimum points or maximum points, and the ions can include cations or anions. Thus, the second undirected graph corresponding to each stable structure can be obtained, and by performing duplicate removal processing on multiple second undirected graphs, multiple solvated structures can be obtained, that is, it can be understood that all equivalent second undirected graphs can be screened, and only the structure corresponding to the second undirected graph with the lowest energy (which can be electronic energy or free energy) is retained as the solvated structure.

[0091] S202 includes:

[0092] S305, predict the electrochemical reaction path of the initial molecular structure according to the initial molecular structure, multiple solvated structures, and multiple cleaved molecular structures.

[0093] In the embodiments of the present application, the computer device can obtain the connection relationship between the initial molecular structure, multiple cleaved molecular structures, and multiple solvated structures obtained by solvation processing, and predict the electrochemical reaction path of the initial molecular structure according to the connection relationship between the initial molecular structure, multiple cleaved molecular structures, and multiple solvated structures obtained by solvation processing.

[0094] In this embodiment, the intermediate molecular structure can be solvated to obtain multiple solvated structures, so as to automatically and conveniently predict the electrochemical reaction path of the initial molecular structure according to the initial molecular structure, multiple solvated structures, and multiple cleaved molecular structures.

[0095] In one embodiment, an implementation manner for predicting the electrochemical reaction path of the initial molecular structure, that is, "predict the electrochemical reaction path of the initial molecular structure according to the initial molecular structure and multiple cleaved molecular structures" in S202 above, includes:

[0096] Obtain the intermediate molecular structure and bond-breaking structure corresponding to each cleaved molecular structure.

[0097] Determine the electrochemical reaction path of the initial molecular structure according to the connection relationships among the structures of each cracked molecule, the intermediate molecular structure and the bond-breaking structure corresponding to each cracked molecule structure, and the initial molecular structure.

[0098] In the embodiments of the present application, the computer device can obtain the intermediate molecular structure and the bond-breaking structure corresponding to each cracked molecule structure. The specific implementation manners of obtaining the intermediate molecular structure and the bond-breaking structure corresponding to each cracked molecule structure can refer to the above embodiments and will not be repeated here. Thus, the computer device can connect each cracked molecule structure, the intermediate molecular structure and the bond-breaking structure corresponding to each cracked molecule structure, and the initial molecular structure according to the connection relationships among the structures of each cracked molecule, the intermediate molecular structure and the bond-breaking structure corresponding to each cracked molecule structure, and the initial molecular structure, and then can determine the electrochemical reaction path of the initial molecular structure.

[0099] In this embodiment, the intermediate molecular structure and the bond-breaking structure corresponding to each cracked molecule structure can be obtained, and the electrochemical reaction path of the initial molecular structure can be automatically and accurately determined according to the connection relationships among the structures of each cracked molecule, the intermediate molecular structure and the bond-breaking structure corresponding to each cracked molecule structure, and the initial molecular structure.

[0100] Based on all the above embodiments, the present application also provides a complete prediction method for the electrochemical reaction path, as Figure 5 shown, and this method includes:

[0101] S21, perform electron gain and loss processing on the initial molecular structure to obtain an intermediate molecular structure; the state of the intermediate molecular structure is a reduced state or an oxidized state;

[0102] S22, perform bond-breaking processing on the initial molecular structure or the intermediate molecular structure to obtain a plurality of bond-breaking structures;

[0103] Among them, the specific implementation manner of S22 can refer to the above embodiments and will not be elaborated here;

[0104] S23, perform cracked molecule extraction processing on the plurality of bond-breaking structures to obtain a plurality of cracked molecule structures;

[0105] Exemplarily, S23 includes:

[0106] Extract a plurality of first target undirected graphs from the first undirected graphs corresponding to each bond-breaking structure, and determine the plurality of first target undirected graphs as a plurality of cracked molecule structures; the first target undirected graphs are not connected to other first target undirected graphs corresponding to each bond-breaking structure;

[0107] S24, perform solvation processing on the intermediate molecular structure to obtain a plurality of solvation structures;

[0108] Exemplarily, S24 includes:

[0109] According to the wave function corresponding to the intermediate molecular structure, ions are added at multiple extreme points of the electrostatic potential of the intermediate molecular structure, and multiple structures after adding ions are optimized to obtain multiple stable structures;

[0110] Obtain the second undirected graph corresponding to each stable structure;

[0111] Deduplicate multiple second undirected graphs to obtain multiple solvated structures;

[0112] S25. Determine the electrochemical reaction path of the initial molecular structure according to the connection relationship among each cleaved molecular structure, the intermediate molecular structure and the bond-breaking structure corresponding to each cleaved molecular structure, the initial molecular structure, and multiple solvated structures corresponding to the initial molecular structure.

[0113] It should be noted that the embodiments of the present application do not limit the order of S21 - S24.

[0114] In the above method for predicting the electrochemical reaction path, electron transfer processing is performed on the initial molecular structure to obtain multiple cleaved molecular structures; the electron transfer processing includes at least one of solvation processing, bond-breaking processing, and cleaved molecule extraction processing; according to the initial molecular structure and multiple cleaved molecular structures, the electrochemical reaction path of the initial molecular structure is predicted. The embodiments of the present application can automatically perform electron transfer processing of at least one of solvation processing, bond-breaking processing, and cleaved molecule extraction processing on the initial molecular structure, and thus can automatically obtain multiple cleaved molecular structures. Therefore, according to the initial molecular structure and multiple cleaved molecular structures, all possible reaction paths between the initial molecular structure and multiple cleaved molecular structures can be automatically and comprehensively considered, so that the electrochemical reaction path of the initial molecular structure can be predicted quickly, conveniently, and accurately.

[0115] Based on the above embodiments, the embodiments of the present application can automatically search for electrochemical oxidation-reduction reaction paths at the molecular level. The specific advantages include: First, cations or anions can be automatically added to the initial molecular structure, and the most stable coordination configurations can be automatically generated and screened. In this way, during the bond-breaking process, it is not necessary to attempt to break all the bonds in the molecular structure. Instead, bond-breaking suggestions are given based on the bond order, reducing the search space of the workflow. Second, the fragment structures extracted by the one-time electron transfer process provide the initial input for the subsequent electron transfer process steps. Third, by obtaining calculation data through a database, duplicate calculations are avoided, and the calculation data can be kept concise and comparable. The above automated process saves manpower and no longer requires a large amount of time for structure construction, task submission, and data analysis, reducing the dependence on manually guessing and constructing structures. Combining with the implicit solvent model can better explore the electrochemical reaction paths in the solution system. For example, starting from the ethylene carbonate molecule, relevant structures coordinated with lithium ions and the corresponding ring-opening structures can be automatically searched during the one-time electron gain process, and carbon dioxide, ethylene, and lithium carbonate observed experimentally can be automatically searched during the two-time electron gain process.

[0116] It should be understood that although the steps in the flowcharts involved in the above embodiments are shown in sequence according to the arrows, these steps are not necessarily executed in the order indicated by the arrows. Unless otherwise clearly stated in this article, there is no strict order restriction for the execution of these steps, and these steps can be executed in other orders. Moreover, at least some of the steps in the flowcharts involved in the above embodiments may include multiple steps or multiple stages. These steps or stages are not necessarily executed at the same time, but can be executed at different times. The execution order of these steps or stages is not necessarily sequential, but can be executed alternately or in turn with at least some of the steps or stages in other steps or other steps.

[0117] Based on the same inventive concept, the embodiments of the present application also provide an electrochemical reaction path prediction device for implementing the prediction method of the electrochemical reaction path involved above. The solution provided by this device to solve the problem is similar to the solution described in the above method. Therefore, the specific limitations in one or more embodiments of the electrochemical reaction path prediction device provided below can refer to the limitations on the prediction method of the electrochemical reaction path in the above text and will not be repeated here.

[0118] In an exemplary embodiment, as Figure 6 shown, an electrochemical reaction path prediction device is provided, including: a processing module 31 and a prediction module 32, where:

[0119] A processing module 31 for performing electron transfer processing on an initial molecular structure to obtain a plurality of cleaved molecular structures; the electron transfer processing includes at least one of solvation processing, bond breaking processing, and cleaved molecule extraction processing.

[0120] A prediction module 32 for predicting the electrochemical reaction path of the initial molecular structure based on the initial molecular structure and the plurality of cleaved molecular structures.

[0121] In one embodiment, the processing module 31 includes:

[0122] An electron gain and loss processing unit for performing electron gain and loss processing on the initial molecular structure to obtain an intermediate molecular structure; the state of the intermediate molecular structure is a reduced state or an oxidized state;

[0123] A bond breaking processing unit for performing bond breaking processing on the initial molecular structure or the intermediate molecular structure to obtain a plurality of bond broken structures;

[0124] A cleaved molecule extraction processing unit for performing cleaved molecule extraction processing on the plurality of bond broken structures to obtain a plurality of cleaved molecular structures.

[0125] In one embodiment, the bond breaking processing unit includes:

[0126] A first target bond determination subunit for determining a plurality of first target bonds in the initial molecular structure according to the bond order of the initial molecular structure;

[0127] A first bond breaking processing subunit for performing bond breaking processing on the plurality of first target bonds to obtain a plurality of bond broken structures.

[0128] In one embodiment, performing bond breaking processing on the intermediate molecular structure to obtain a plurality of bond broken structures includes:

[0129] A second target bond determination subunit for determining a plurality of second target bonds in the intermediate molecular structure according to the change amount between the bond order of the intermediate molecular structure and the bond order of the initial molecular structure;

[0130] A second bond breaking processing subunit for performing bond breaking processing on the plurality of second target bonds to obtain a plurality of bond broken structures.

[0131] In one embodiment, the cleaved molecule extraction processing unit includes:

[0132] A cleaved molecule extraction processing subunit for extracting a plurality of first target undirected graphs from the first undirected graph corresponding to each bond broken structure and determining the plurality of first target undirected graphs as a plurality of cleaved molecular structures; the first target undirected graph is not connected to other first target undirected graphs corresponding to each bond broken structure.

[0133] In one embodiment, the electron transfer process further includes a solvation process, and the prediction device for the electrochemical reaction path further includes:

[0134] A solvation processing module for solvating the intermediate molecular structure to obtain a plurality of solvated structures;

[0135] The prediction module 32 includes:

[0136] A prediction unit for predicting the electrochemical reaction path of the initial molecular structure according to the initial molecular structure, a plurality of solvated structures, and a plurality of cleaved molecular structures.

[0137] In one embodiment, the solvation processing module includes:

[0138] A steady-state structure generation unit for adding ions at multiple extreme points of the electrostatic potential of the intermediate molecular structure according to the wave function corresponding to the intermediate molecular structure, and optimizing the structures after adding a plurality of ions to obtain a plurality of steady-state structures;

[0139] A second undirected graph acquisition unit for acquiring the second undirected graph corresponding to each steady-state structure;

[0140] A solvated structure generation unit for performing duplicate removal processing on a plurality of second undirected graphs to obtain a plurality of solvated structures.

[0141] In one embodiment, the prediction module 32 is specifically configured to:

[0142] Obtain the intermediate molecular structure and the bond-breaking structure corresponding to each cleaved molecular structure;

[0143] Determine the electrochemical reaction path of the initial molecular structure according to the connection relationship between each cleaved molecular structure, the intermediate molecular structure and the bond-breaking structure corresponding to each cleaved molecular structure, and the initial molecular structure.

[0144] Each module in the prediction device for the electrochemical reaction path can be implemented in whole or in part by software, hardware, and their combination. Each of the above modules can be embedded in or independent of the processor in the computer device in the form of hardware, or stored in the memory of the computer device in the form of software, so that the processor can call and execute the processing corresponding to each of the above modules.

[0145] In an exemplary embodiment, a computer device is provided. The computer device may be a terminal, and its internal structure diagram may be as Figure 1As shown. The computer device includes a processor, a memory, an input / output interface, a communication interface, a display unit, and an input device. Among them, the processor, the memory, and the input / output interface are connected through a system bus, and the communication interface, the display unit, and the input device are connected to the system bus through the input / output interface. Among them, the processor of the computer device is used to provide computing and control capabilities. The memory of the computer device includes a non-volatile storage medium and an internal memory. The non-volatile storage medium stores a processing system and a computer program. The internal memory provides an environment for the operation of the processing system and the computer program in the non-volatile storage medium. The input / output interface of the computer device is used to exchange information between the processor and external devices. The communication interface of the computer device is used to communicate with external terminals in a wired or wireless manner, and the wireless manner can be achieved through WIFI, a mobile cellular network, near field communication (NFC), or other technologies. When the computer program is executed by the processor, it implements a method for predicting an electrochemical reaction path. The display unit of the computer device is used to form a visually visible picture, which can be a display screen, a projection device, or a virtual reality imaging device. The display screen can be a liquid crystal display screen or an electronic ink display screen. The input device of the computer device can be a touch layer covering the display screen, or a button, a trackball, or a touchpad provided on the housing of the computer device, or an external keyboard, touchpad, or mouse, etc.

[0146] Those skilled in the art can understand that Figure 1 the structure shown in

[0147] is only a block diagram of some structures related to the solution of the present application, and does not constitute a limitation on the computer device to which the solution of the present application is applied. The specific computer device may include more or fewer components than those shown in the figure, or combine some components, or have different component arrangements.

[0148] Perform electron transfer processing on the initial molecular structure to obtain multiple cleaved molecular structures; the electron transfer processing includes at least one of solvation processing, bond-breaking processing, and cleaved molecule extraction processing;

[0149] Predict the electrochemical reaction path of the initial molecular structure based on the initial molecular structure and the multiple cleaved molecular structures.

[0150] In one embodiment, the electron transfer processing includes bond-breaking processing and cleaved molecule extraction processing. When performing electron transfer processing on the initial molecular structure to obtain multiple cleaved molecular structures, the processor also implements the following steps when executing the computer program:

[0151] An electron gain and loss process is performed on the initial molecular structure to obtain an intermediate molecular structure; the state of the intermediate molecular structure is a reduced state or an oxidized state;

[0152] A bond-breaking process is performed on the initial molecular structure or the intermediate molecular structure to obtain a plurality of bond-breaking structures;

[0153] A cracked molecule extraction process is performed on the plurality of bond-breaking structures to obtain a plurality of cracked molecule structures.

[0154] In one embodiment, when performing a bond-breaking process on the initial molecular structure to obtain a plurality of bond-breaking structures, the processor further implements the following steps when executing a computer program:

[0155] According to the bond order of the initial molecular structure, a plurality of first target bonds in the initial molecular structure are determined;

[0156] A bond-breaking process is performed on the plurality of first target bonds to obtain a plurality of bond-breaking structures.

[0157] In one embodiment, when performing a bond-breaking process on the intermediate molecular structure to obtain a plurality of bond-breaking structures, the processor further implements the following steps when executing a computer program:

[0158] According to the change amount between the bond order of the intermediate molecular structure and the bond order of the initial molecular structure, a plurality of second target bonds in the intermediate molecular structure are determined;

[0159] A bond-breaking process is performed on the plurality of second target bonds to obtain a plurality of bond-breaking structures.

[0160] In one embodiment, when performing a cracked molecule extraction process on the plurality of bond-breaking structures to obtain a plurality of cracked molecule structures, the processor further implements the following steps when executing a computer program:

[0161] Extract a plurality of first target undirected graphs from the first undirected graphs corresponding to each bond-breaking structure, and determine the plurality of first target undirected graphs as a plurality of cracked molecule structures; there is no connection between the first target undirected graph and other first target undirected graphs corresponding to each bond-breaking structure.

[0162] In one embodiment, the electron transfer process further includes a solvation process, and the processor further implements the following steps when executing a computer program:

[0163] Perform a solvation process on the intermediate molecular structure to obtain a plurality of solvation structures;

[0164] Predict the electrochemical reaction path of the initial molecular structure according to the initial molecular structure and the plurality of cracked molecule structures, including:

[0165] Predict the electrochemical reaction path of the initial molecular structure according to the initial molecular structure, the plurality of solvation structures and the plurality of cracked molecule structures.

[0166] In one embodiment, the intermediate molecular structure is solvated to obtain a plurality of solvated structures. When the processor executes the computer program, the following steps are further implemented:

[0167] According to the wave function corresponding to the intermediate molecular structure, ions are added at multiple extreme points of the electrostatic potential of the intermediate molecular structure, and the structures after adding multiple ions are optimized to obtain a plurality of steady-state structures;

[0168] Obtain the second undirected graph corresponding to each steady-state structure;

[0169] The plurality of second undirected graphs are de-duplicated to obtain a plurality of solvated structures.

[0170] In one embodiment, according to the initial molecular structure and a plurality of cleaved molecular structures, the electrochemical reaction path of the initial molecular structure is predicted. When the processor executes the computer program, the following steps are further implemented:

[0171] Obtain the intermediate molecular structure and the bond-breaking structure corresponding to each cleaved molecular structure;

[0172] According to the connection relationship between each cleaved molecular structure, the intermediate molecular structure and the bond-breaking structure corresponding to each cleaved molecular structure, and the initial molecular structure, determine the electrochemical reaction path of the initial molecular structure.

[0173] In one embodiment, a computer-readable storage medium is provided, on which a computer program is stored. When the computer program is executed by a processor, the following steps are implemented:

[0174] An electron transfer process is performed on the initial molecular structure to obtain a plurality of cleaved molecular structures; the electron transfer process includes at least one of solvation treatment, bond-breaking treatment, and cleaved molecule extraction treatment;

[0175] According to the initial molecular structure and a plurality of cleaved molecular structures, predict the electrochemical reaction path of the initial molecular structure.

[0176] In one embodiment, the electron transfer process includes bond-breaking treatment and cleaved molecule extraction treatment. When the electron transfer process is performed on the initial molecular structure to obtain a plurality of cleaved molecular structures, when the computer program is executed by a processor, the following steps are further implemented:

[0177] An electron gain or loss process is performed on the initial molecular structure to obtain an intermediate molecular structure; the state of the intermediate molecular structure is a reduced state or an oxidized state;

[0178] A bond-breaking process is performed on the initial molecular structure or the intermediate molecular structure to obtain a plurality of bond-breaking structures;

[0179] A cleaved molecule extraction process is performed on the plurality of bond-breaking structures to obtain a plurality of cleaved molecular structures.

[0180] In one embodiment, a bond-breaking process is performed on an initial molecular structure to obtain a plurality of bond-breaking structures. When the computer program is executed by a processor, the following steps are further implemented:

[0181] Determine a plurality of first target bonds in the initial molecular structure according to the bond order of the initial molecular structure;

[0182] Perform a bond-breaking process on the plurality of first target bonds to obtain a plurality of bond-breaking structures.

[0183] In one embodiment, a bond-breaking process is performed on an intermediate molecular structure to obtain a plurality of bond-breaking structures. When the computer program is executed by a processor, the following steps are further implemented:

[0184] Determine a plurality of second target bonds in the intermediate molecular structure according to the change amount between the bond order of the intermediate molecular structure and the bond order of the initial molecular structure;

[0185] Perform a bond-breaking process on the plurality of second target bonds to obtain a plurality of bond-breaking structures.

[0186] In one embodiment, a cracked molecule extraction process is performed on a plurality of bond-breaking structures to obtain a plurality of cracked molecular structures. When the computer program is executed by a processor, the following steps are further implemented:

[0187] Extract a plurality of first target undirected graphs from the first undirected graphs corresponding to each bond-breaking structure, and determine the plurality of first target undirected graphs as a plurality of cracked molecular structures; there is no connection between the first target undirected graph and other first target undirected graphs corresponding to each bond-breaking structure.

[0188] In one embodiment, the electron transfer process further includes a solvation process. When the computer program is executed by a processor, the following steps are further implemented:

[0189] Perform a solvation process on the intermediate molecular structure to obtain a plurality of solvated structures;

[0190] Predict the electrochemical reaction path of the initial molecular structure according to the initial molecular structure and a plurality of cracked molecular structures, including:

[0191] Predict the electrochemical reaction path of the initial molecular structure according to the initial molecular structure, a plurality of solvated structures and a plurality of cracked molecular structures.

[0192] In one embodiment, a solvation process is performed on the intermediate molecular structure to obtain a plurality of solvated structures. When the computer program is executed by a processor, the following steps are further implemented:

[0193] According to the wave function corresponding to the intermediate molecular structure, add ions at multiple extreme points of the electrostatic potential of the intermediate molecular structure, and optimize the structures after adding a plurality of ions to obtain a plurality of steady-state structures;

[0194] Obtain the second undirected graph corresponding to each stable state structure;

[0195] Deduplicate multiple second undirected graphs to obtain multiple solvation structures.

[0196] In one embodiment, according to the initial molecular structure and multiple cleaved molecular structures, predict the electrochemical reaction path of the initial molecular structure. When the computer program is executed by a processor, the following steps are further implemented:

[0197] Obtain the intermediate molecular structure and bond-breaking structure corresponding to each cleaved molecular structure;

[0198] Determine the electrochemical reaction path of the initial molecular structure according to the connection relationship between each cleaved molecular structure, the intermediate molecular structure and bond-breaking structure corresponding to each cleaved molecular structure, and the initial molecular structure.

[0199] In one embodiment, a computer program product is provided, including a computer program. When the computer program is executed by a processor, the following steps are implemented:

[0200] Perform electron transfer processing on the initial molecular structure to obtain multiple cleaved molecular structures; the electron transfer processing includes at least one of solvation processing, bond-breaking processing, and cleaved molecule extraction processing;

[0201] Predict the electrochemical reaction path of the initial molecular structure according to the initial molecular structure and multiple cleaved molecular structures.

[0202] In one embodiment, the electron transfer processing includes bond-breaking processing and cleaved molecule extraction processing. When performing electron transfer processing on the initial molecular structure to obtain multiple cleaved molecular structures, when the computer program is executed by a processor, the following steps are further implemented:

[0203] Perform electron gain and loss processing on the initial molecular structure to obtain an intermediate molecular structure; the state of the intermediate molecular structure is a reduced state or an oxidized state;

[0204] Perform bond-breaking processing on the initial molecular structure or the intermediate molecular structure to obtain multiple bond-breaking structures;

[0205] Perform cleaved molecule extraction processing on multiple bond-breaking structures to obtain multiple cleaved molecular structures.

[0206] In one embodiment, when performing bond-breaking processing on the initial molecular structure to obtain multiple bond-breaking structures, when the computer program is executed by a processor, the following steps are further implemented:

[0207] Determine multiple first target bonds in the initial molecular structure according to the bond order of the initial molecular structure;

[0208] Perform bond-breaking processing on multiple first target bonds to obtain multiple bond-breaking structures.

[0209] In one embodiment, the intermediate molecular structure is subjected to bond-breaking treatment to obtain a plurality of bond-breaking structures. When the computer program is executed by a processor, the following steps are further implemented:

[0210] Determine a plurality of second target bonds in the intermediate molecular structure according to the change amount between the bond order of the intermediate molecular structure and the bond order of the initial molecular structure;

[0211] Perform bond-breaking treatment on the plurality of second target bonds to obtain a plurality of bond-breaking structures.

[0212] In one embodiment, the plurality of bond-breaking structures are subjected to cracked molecule extraction treatment to obtain a plurality of cracked molecule structures. When the computer program is executed by a processor, the following steps are further implemented:

[0213] Extract a plurality of first target undirected graphs from the first undirected graph corresponding to each bond-breaking structure, and determine the plurality of first target undirected graphs as a plurality of cracked molecule structures; the first target undirected graph is not connected to other first target undirected graphs corresponding to each bond-breaking structure.

[0214] In one embodiment, the electron transfer treatment further includes solvation treatment. When the computer program is executed by a processor, the following steps are further implemented:

[0215] Perform solvation treatment on the intermediate molecular structure to obtain a plurality of solvated structures;

[0216] Predict the electrochemical reaction path of the initial molecular structure according to the initial molecular structure and the plurality of cracked molecule structures, including:

[0217] Predict the electrochemical reaction path of the initial molecular structure according to the initial molecular structure, the plurality of solvated structures and the plurality of cracked molecule structures.

[0218] In one embodiment, the intermediate molecular structure is subjected to solvation treatment to obtain a plurality of solvated structures. When the computer program is executed by a processor, the following steps are further implemented:

[0219] According to the wave function corresponding to the intermediate molecular structure, add ions at multiple extreme points of the electrostatic potential of the intermediate molecular structure, and optimize the structures after adding multiple ions to obtain a plurality of steady-state structures;

[0220] Obtain the second undirected graph corresponding to each steady-state structure;

[0221] Perform deduplication processing on the plurality of second undirected graphs to obtain a plurality of solvated structures.

[0222] In one embodiment, according to the initial molecular structure and the plurality of cracked molecule structures, predict the electrochemical reaction path of the initial molecular structure. When the computer program is executed by a processor, the following steps are further implemented:

[0223] Obtain the intermediate molecular structure and bond-breaking structure corresponding to each cracked molecular structure;

[0224] Determine the electrochemical reaction path of the initial molecular structure according to the connection relationships among each cracked molecular structure, the intermediate molecular structure and bond-breaking structure corresponding to each cracked molecular structure, and the initial molecular structure.

[0225] Those of ordinary skill in the art can understand that all or part of the processes in the methods of the above embodiments can be completed by instructing relevant hardware through a computer program. The computer program can be stored in a non-volatile computer-readable storage medium. When the computer program is executed, it can include the processes of the embodiments of the above methods. Among them, any reference to a memory, database, or other medium used in the embodiments provided in the present application can include at least one of non-volatile memory and volatile memory. Non-volatile memory can include read-only memory (ROM), magnetic tape, floppy disk, flash memory, optical memory, high-density embedded non-volatile memory, resistive random access memory (ReRAM), magnetoresistive random access memory (MRAM), ferroelectric random access memory (FRAM), phase change memory (PCM), graphene memory, etc. Volatile memory can include random access memory (RAM) or external cache memory, etc. By way of illustration and not limitation, RAM can be in various forms, such as static random access memory (SRAM) or dynamic random access memory (DRAM), etc. The databases involved in the embodiments provided in the present application can include at least one of relational databases and non-relational databases. Non-relational databases can include distributed databases based on blockchain, etc., and are not limited thereto. The processors involved in the embodiments provided in the present application can be general-purpose processors, central processors, graphics processors, digital signal processors, programmable logic devices, data processing logics based on quantum computing, artificial intelligence (AI) processors, etc., and are not limited thereto.

[0226] The technical features of the above embodiments can be combined arbitrarily. For the sake of brevity of description, not all possible combinations of the technical features in the above embodiments are described. However, as long as there is no contradiction in the combination of these technical features, it should be considered as the scope recorded in this application.

[0227] The above embodiments only represent several implementation manners of this application. The description is relatively specific and detailed, but it should not be understood as a limitation to the patent scope of this application. It should be noted that for those of ordinary skill in the art, without departing from the concept of this application, several deformations and improvements can still be made, and these all belong to the protection scope of this application. Therefore, the protection scope of this application should be subject to the appended claims.

Claims

1. A method for predicting an electrochemical reaction path, characterized in that, The method includes: Performing an electron transfer process on an initial molecular structure to obtain a plurality of cleaved molecular structures; the electron transfer process includes at least one of a solvation process, a bond-breaking process, and a cleaved molecule extraction process; Predicting an electrochemical reaction path of the initial molecular structure based on the initial molecular structure and the plurality of cleaved molecular structures.

2. The method according to claim 1, wherein The electron transfer process includes the bond-breaking process and the cleaved molecule extraction process. Performing the electron transfer process on the initial molecular structure to obtain a plurality of cleaved molecular structures includes: Performing an electron gain or loss process on the initial molecular structure to obtain an intermediate molecular structure; the state of the intermediate molecular structure is a reduced state or an oxidized state; Performing the bond-breaking process on the initial molecular structure or the intermediate molecular structure to obtain a plurality of bond-breaking structures; Performing the cleaved molecule extraction process on the plurality of bond-breaking structures to obtain the plurality of cleaved molecular structures.

3. The method according to claim 2, wherein Performing the bond-breaking process on the initial molecular structure to obtain a plurality of bond-breaking structures includes: Determining a plurality of first target bonds in the initial molecular structure according to the bond order of the initial molecular structure; Performing a bond-breaking process on the plurality of first target bonds to obtain the plurality of bond-breaking structures.

4. The method according to claim 2, wherein Performing the bond-breaking process on the intermediate molecular structure to obtain a plurality of bond-breaking structures includes: Determining a plurality of second target bonds in the intermediate molecular structure according to the change amount between the bond order of the intermediate molecular structure and the bond order of the initial molecular structure; Performing a bond-breaking process on the plurality of second target bonds to obtain the plurality of bond-breaking structures.

5. The method according to claim 2, wherein Performing the cleaved molecule extraction process on the plurality of bond-breaking structures to obtain the plurality of cleaved molecular structures includes: Extracting a plurality of first target undirected graphs from the first undirected graph corresponding to each of the bond-breaking structures, and determining the plurality of first target undirected graphs as the plurality of cleaved molecular structures; the first target undirected graph is not connected to other first target undirected graphs corresponding to each of the bond-breaking structures.

6. The method according to any one of claims 2-5, characterized in that, The electron transfer process further includes the solvation process, and the method further includes: Performing the solvation process on the intermediate molecular structure to obtain a plurality of solvated structures; The predicting the electrochemical reaction path of the initial molecular structure based on the initial molecular structure and the plurality of cleaved molecular structures includes: Predicting the electrochemical reaction path of the initial molecular structure based on the initial molecular structure, the plurality of solvated structures, and the plurality of cleaved molecular structures.

7. The method according to claim 6, characterized in that, Performing the solvation process on the intermediate molecular structure to obtain a plurality of solvated structures includes: According to the wave function corresponding to the intermediate molecular structure, adding ions at multiple extreme points of the electrostatic potential of the intermediate molecular structure, and optimizing a plurality of structures after adding ions to obtain a plurality of stable structures; Obtaining a second undirected graph corresponding to each of the stable structures; Performing a duplicate removal process on the plurality of second undirected graphs to obtain the plurality of solvated structures.

8. The method according to claim 1, characterized in that The predicting the electrochemical reaction path of the initial molecular structure based on the initial molecular structure and the plurality of cleaved molecular structures includes: Obtaining an intermediate molecular structure and a bond-breaking structure corresponding to each of the cleaved molecular structures; Determine the electrochemical reaction path of the initial molecular structure according to the connection relationships between each of the cleavage molecular structures, the intermediate molecular structures and bond-breaking structures corresponding to each of the cleavage molecular structures, and the initial molecular structure.

9. A prediction device for an electrochemical reaction path, characterized in that, The device includes: A processing module, configured to perform electron transfer processing on the initial molecular structure to obtain a plurality of cleavage molecular structures; the electron transfer processing includes at least one of solvation processing, bond-breaking processing, and cleavage molecule extraction processing; A prediction module, configured to predict the electrochemical reaction path of the initial molecular structure according to the initial molecular structure and the plurality of cleavage molecular structures.

10. A computer device, comprising a memory and a processor, the memory storing a computer program, characterized in that, When the processor executes the computer program, the steps of the method according to any one of claims 1 to 8 are implemented.

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