Molecular redox potential prediction method, device, equipment, medium and product

Abstract

The invention relates to a molecular redox potential prediction method, device and equipment, a medium and a product. The method comprises the following steps: acquiring a potential type of an initial molecular structure; the potential type of the initial molecular structure comprises a single-molecule potential type, a solvation molecule potential type and a broken-bond molecule potential type; performing electron transfer treatment on the initial molecular structure according to the potential type of the initial molecular structure, and predicting the molecular redox potential of the initial molecular structure according to the treated initial molecular structure; the electron transfer treatment comprises at least one of electron gaining and losing treatment, solvation treatment and bond breaking treatment. By adopting the method, the electron transfer treatment corresponding to the potential type can be automatically performed on the initial molecular structure according to the potential type of the initial molecular structure, so that the molecular redox potential of the initial molecular structure can be automatically predicted according to the treated initial molecular structure; therefore, a plurality of practical oxidation-reduction potentials can be quickly and accurately calculated.

Description

Technical Field

[0001] The present application relates to the field of electrochemistry technology, and in particular, to a method, device, equipment, medium, and product for predicting the redox potential of molecules. Background Art

[0002] With the rapid development of electrochemistry technology in the fields of energy, environment, and materials science, there is currently an increasing need to predict the redox potential of molecules. Among them, the redox potential of molecules is an important indicator for measuring the properties of electrolyte molecules, and the redox potential of molecules is widely used in technical fields such as electrochemical synthesis, catalysis, and energy storage.

[0003] However, the current methods for predicting the redox potential of molecules have the problem of low prediction efficiency. Summary of the Invention

[0004] Based on this, in view of the above technical problems, it is necessary to provide a method, device, equipment, medium, and product for predicting the redox potential of molecules that can improve the prediction efficiency of the redox potential of molecules.

[0005] In a first aspect, the present application provides a method for predicting the redox potential of molecules, including:

[0006] Obtain the potential type of the initial molecular structure; the potential type of the initial molecular structure includes single-molecule potential type, solvated molecule potential type, and bond-breaking molecule potential type;

[0007] According to the potential type of the initial molecular structure, perform electron transfer processing on the initial molecular structure, and predict the molecular redox potential of the initial molecular structure based on the processed initial molecular structure; the electron transfer processing includes at least one of electron gain and loss processing, solvation processing, and bond-breaking processing.

[0008] In one embodiment, the step of performing electron transfer processing on the initial molecular structure according to the potential type of the initial molecular structure and predicting the molecular redox potential of the initial molecular structure based on the processed initial molecular structure includes:

[0009] If the potential type of the initial molecular structure is the single-molecule potential type, perform the electron gain and loss processing on the initial molecular structure, and predict the molecular redox potential of the initial molecular structure based on the energy information of the processed initial molecular structure and the energy information of the initial molecular structure; the state of the processed initial molecular structure is the reduced state or the oxidized state;

[0010] If the potential type of the initial molecular structure is the solvated molecular potential type, then the initial molecular structure is successively subjected to the solvation treatment, the electron gain and loss treatment, and the solvation treatment to obtain a plurality of first solvated structures and a plurality of second solvated structures, and the molecular redox potential of the initial molecular structure is predicted based on the plurality of first solvated structures and the plurality of second solvated structures;

[0011] If the potential type of the initial molecular structure is the bond-breaking molecular potential type, then the initial molecular structure is successively subjected to the solvation treatment, the electron gain and loss treatment, the bond-breaking treatment, and the solvation treatment to obtain a plurality of third solvated structures and a plurality of fourth solvated structures, and the molecular redox potential of the initial molecular structure is predicted based on the plurality of third solvated structures and the plurality of fourth solvated structures; the molecular structures of the plurality of third solvated structures and the plurality of first solvated structures are the same.

[0012] In one embodiment, the step of successively subjecting the initial molecular structure to the solvation treatment, the electron gain and loss treatment, and the solvation treatment to obtain a plurality of first solvated structures and a plurality of second solvated structures includes:

[0013] Subject the initial molecular structure to the solvation treatment to obtain the plurality of first solvated structures;

[0014] Subject the initial molecular structure to the electron gain and loss treatment to obtain an intermediate molecular structure; the state of the intermediate molecular structure is a reduced state or an oxidized state;

[0015] Subject the intermediate molecular structure to the solvation treatment to obtain the plurality of second solvated structures.

[0016] In one embodiment, the step of predicting the molecular redox potential of the initial molecular structure based on the plurality of first solvated structures and the plurality of second solvated structures includes:

[0017] Obtain a first stable structure among the plurality of first solvated structures and a second stable structure among the plurality of second solvated structures;

[0018] Predict the molecular redox potential of the initial molecular structure based on the energy information of the first stable structure and the energy information of the second stable structure.

[0019] In one embodiment, the step of successively subjecting the initial molecular structure to the solvation treatment, the electron gain and loss treatment, the bond-breaking treatment, and the solvation treatment to obtain a plurality of third solvated structures and a plurality of fourth solvated structures includes:

[0020] Perform the solvation treatment on the initial molecular structure to obtain the plurality of third solvated structures;

[0021] Perform the electron gain and loss treatment 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;

[0022] Perform the bond-breaking treatment on the intermediate molecular structure to obtain a plurality of bond-breaking structures;

[0023] Perform the solvation treatment on the plurality of bond-breaking structures to obtain the plurality of fourth solvated structures.

[0024] In one embodiment, the predicting the molecular oxidation-reduction potential of the initial molecular structure according to the plurality of third solvated structures and the plurality of fourth solvated structures includes:

[0025] Obtain the third stable structure among the plurality of third solvated structures;

[0026] According to the bond-breaking types of the respective fourth solvated structures, obtain the fourth stable structures corresponding to the respective bond-breaking types;

[0027] For each of the bond-breaking types, predict the molecular oxidation-reduction potential of the initial molecular structure according to the third stable structure and the fourth stable structure corresponding to the bond-breaking type.

[0028] In a second aspect, the present application further provides a device for predicting the molecular oxidation-reduction potential, including:

[0029] An acquisition module, configured to acquire the potential type of the initial molecular structure; the potential type of the initial molecular structure includes a single-molecule potential type, a solvated-molecule potential type, and a bond-breaking molecule potential type;

[0030] A prediction module, configured to perform an electron transfer treatment on the initial molecular structure according to the potential type of the initial molecular structure, and predict the molecular oxidation-reduction potential of the initial molecular structure according to the processed initial molecular structure; the electron transfer treatment includes at least one of an electron gain and loss treatment, a solvation treatment, and a bond-breaking treatment.

[0031] In a third aspect, the present application further 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 molecular oxidation-reduction potential in the first aspect are implemented.

[0032] In a fourth aspect, the present application further 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 molecular oxidation-reduction potential in the first aspect are implemented.

[0033] In a fifth aspect, the present application also provides a computer program product, including a computer program which, when executed by a processor, implements the steps of the method for predicting the molecular redox potential in the above first aspect.

[0034] For the above method, apparatus, device, medium and product for predicting the molecular redox potential, the potential type of the initial molecular structure is obtained; the potential type of the initial molecular structure includes single-molecule potential type, solvated molecule potential type, and bond-breaking molecule potential type; according to the potential type of the initial molecular structure, electron transfer processing is performed on the initial molecular structure, and the molecular redox potential of the initial molecular structure is predicted based on the processed initial molecular structure; the electron transfer processing includes at least one of electron gain and loss processing, solvation processing, and bond-breaking processing. In the embodiments of the present application, according to the potential type of the initial molecular structure, the corresponding electron transfer processing of the potential type can be automatically performed on the initial molecular structure, so that the molecular redox potential of the initial molecular structure can be automatically predicted based on the processed initial molecular structure. Therefore, starting from an initial molecular structure, the redox potentials of multiple practical electrochemical reactions can be calculated quickly, conveniently, comprehensively and accurately. BRIEF DESCRIPTION OF THE DRAWINGS

[0035] 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 use in the description of 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.

[0036] Figure 1 It is an application environment diagram of the method for predicting the molecular redox potential in an embodiment;

[0037] Figure 2 It is a flowchart of the method for predicting the molecular redox potential in an embodiment;

[0038] Figure 3 It is a flowchart of the prediction step in an embodiment;

[0039] Figure 4 It is a flowchart of the method for predicting the molecular redox potential in another embodiment;

[0040] Figure 5 It is a structural block diagram of the device for predicting the molecular redox potential in an embodiment. DETAILED DESCRIPTION OF THE EMBODIMENTS

[0041] In order to make the objectives, technical solutions and advantages of the present application more clear and understandable, the present application will be further described in detail below with reference to the accompanying 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.

[0042] Unless otherwise defined, all technical and scientific terms used herein have the same meaning as commonly understood by those of ordinary skill in the technical field to which this application belongs; the terms used herein are only for the purpose of describing specific embodiments 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 drawings are intended to cover non-exclusive inclusion.

[0043] 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 more than two unless otherwise specifically defined.

[0044] 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. It is explicitly and implicitly understood by those skilled in the art that the embodiments described herein can be combined with other embodiments.

[0045] With the rapid development of electrochemical technology in the fields of energy, environment and materials science, there is currently an increasing need to predict the redox potential of molecules. Among them, the redox potential of molecules is an important indicator for measuring the properties of electrolyte molecules, and the redox potential of molecules is widely used in technical fields such as electrochemical synthesis, catalysis and energy storage. In the design of battery electrode materials and catalysts, the redox potential of molecules directly affects the energy storage efficiency and stability of the materials.

[0046] However, in the related art, it is usually relied on manual experience to infer the redox potential of molecules. However, the above method of inferring the redox potential of molecules is not only time-consuming and laborious, but also difficult to find all the redox potentials through experience, resulting in low efficiency and insufficient accuracy in inferring the redox potential of molecules. Therefore, there is a problem of low prediction efficiency in the current prediction method of molecular redox potential.

[0047] After introducing the background art of the method for predicting the molecular redox potential provided by the embodiments of the present application as above, hereinafter, a brief description will be given of the implementation environment involved in the method for predicting the molecular redox potential provided by the embodiments of the present application. The method for predicting the molecular redox potential provided by the embodiments of the present application can be applied to, for example, Figure 1 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 operating system and the computer program stored in the non-volatile storage medium to run. 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. When the computer program is executed by the processor, it realizes a method for predicting the molecular redox potential. 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 covered on the display screen, or a button, a trackball, or a touchpad provided on the computer device housing, or an external keyboard, touchpad, or mouse, etc.

[0048] Those skilled in the art can understand that Figure 1 the structure shown in 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. A specific terminal may include more or fewer components than those shown in the figure, or combine some components, or have a different component layout.

[0049] In one embodiment, as Figure 2 shown, a method for predicting the molecular redox potential is provided. Taking the method applied to the computer device in Figure 1 as an example, the method includes the following steps:

[0050] S201, obtain the potential type of the initial molecular structure; the potential type of the initial molecular structure includes a single-molecule potential type, a solvated molecule potential type, and a bond-breaking molecule potential type.

[0051] Among them, the initial molecular structure can be any kind of molecular structure, and the potential types of the initial molecular structure can include but are not limited to at least one of the types such as single-molecule potential type, solvated molecule potential type, and bond-breaking molecule potential type. The single-molecule potential type refers to the type of the redox potential of the initial molecular structure, the solvated molecule potential type refers to the type of the redox potential of the solvated structure corresponding to the initial molecular structure, and the bond-breaking molecule potential type refers to the type of the redox potential of the bond-breaking structure corresponding to the initial molecular structure.

[0052] In the embodiments of the present application, optionally, the computer device can obtain the potential type of the initial molecular structure according to actual needs; or, the computer device can also display multiple potential types on the interaction interface of the computer device, and in response to the selection instruction triggered by the user on the interaction interface, select the potential type of the initial molecular structure from the multiple potential types according to the selection instruction. Of course, the embodiments of the present application do not limit the specific implementation manner of obtaining the potential type of the initial molecular structure.

[0053] S202, according to the potential type of the initial molecular structure, perform electron transfer processing on the initial molecular structure, and predict the molecular redox potential of the initial molecular structure according to the processed initial molecular structure; the electron transfer processing includes at least one of electron gain and loss processing, solvation processing, and bond-breaking processing.

[0054] Among them, the electron transfer processing can include but is not limited to at least one of processing methods such as electron gain and loss processing, solvation processing, and bond-breaking processing, and the processed initial molecular structure refers to the molecular structure after performing electron transfer processing on the initial molecular structure.

[0055] In the embodiments of the present application, the computer device can perform electron transfer processing corresponding to the potential type on the initial molecular structure according to the potential type of the initial molecular structure. Optionally, if the potential type of the initial molecular structure is the single-molecule potential type, the computer device can perform electron gain and loss processing on the initial molecular structure according to the potential type of the initial molecular structure to obtain the processed initial molecular structure; if the potential type of the initial molecular structure is the solvated molecule potential type, the computer device can perform electron gain and loss processing and solvation processing on the initial molecular structure according to the potential type of the initial molecular structure to obtain the processed initial molecular structure; if the potential type of the initial molecular structure is the bond-breaking molecule potential type, the computer device can perform electron gain and loss processing, bond-breaking processing, and solvation processing on the initial molecular structure according to the potential type of the initial molecular structure to obtain the processed initial molecular structure. Of course, the embodiments of the present application do not limit the specific implementation manner of the electron transfer processing.

[0056] Thus, optionally, the computer device may predict the molecular redox potential of the initial molecular structure based on the initial molecular structure and the processed initial molecular structure; alternatively, the computer device may also predict the molecular redox potential of the initial molecular structure only based on the processed initial molecular structure. Of course, the embodiments of the present application do not limit the specific implementation manner of predicting the molecular redox potential.

[0057] In the above method for predicting the molecular redox potential, the potential type of the initial molecular structure is obtained; the potential type of the initial molecular structure includes a single-molecule potential type, a solvated molecule potential type, and a bond-breaking molecule potential type; according to the potential type of the initial molecular structure, electron transfer processing is performed on the initial molecular structure, and the molecular redox potential of the initial molecular structure is predicted based on the processed initial molecular structure; the electron transfer processing includes at least one of electron gain and loss processing, solvation processing, and bond-breaking processing. The embodiments of the present application can automatically perform the electron transfer processing corresponding to the potential type on the initial molecular structure according to the potential type of the initial molecular structure, so that the molecular redox potential of the initial molecular structure can be automatically predicted based on the processed initial molecular structure. Therefore, starting from an initial molecular structure, the redox potentials of multiple practical electrochemical reactions can be calculated quickly, conveniently, comprehensively, and accurately.

[0058] In one embodiment, an implementation manner for predicting the molecular redox potential is provided, that is, "according to the potential type of the initial molecular structure, perform electron transfer processing on the initial molecular structure, and predict the molecular redox potential of the initial molecular structure" in S202 above, as Figure 3 shown, including:

[0059] S301, determine whether the potential type of the initial molecular structure is a single-molecule potential type, a solvated molecule potential type, or a bond-breaking molecule potential type.

[0060] In the embodiments of the present application, the computer device may determine whether the potential type of the initial molecular structure is a single-molecule potential type, a solvated molecule potential type, or a bond-breaking molecule potential type according to the obtained potential type of the initial molecular structure.

[0061] S302, if the potential type of the initial molecular structure is a single-molecule potential type, perform electron gain and loss processing on the initial molecular structure, and predict the molecular redox potential of the initial molecular structure based on the energy information of the processed initial molecular structure and the energy information of the initial molecular structure; the state of the processed initial molecular structure is a reduced state or an oxidized state.

[0062] In an embodiment of the present application, if the potential type of the initial molecular structure is a single-molecule potential type, the computer device can perform electron gain and loss processing (i.e., redox processing) on the initial molecular structure to obtain the processed initial molecular structure. Among them, the state of the processed initial molecular structure is the reduced state or the oxidized state. Thus, the computer device can determine the energy information of the processed initial molecular structure and the energy information of the initial molecular structure, and predict the molecular redox potential of the initial molecular structure according to the energy information of the processed initial molecular structure and the energy information of the initial molecular structure. It should be noted that if the potential type of the initial molecular structure is a single-molecule potential type, one initial molecular structure corresponds to one molecular redox potential. Among them, the energy information can be free energy. Exemplarily, the calculation formula of the molecular redox potential is shown in the following formula (1):

[0063] (1)

[0064] Among them, E represents the molecular redox potential, represents the difference in free energy between the processed initial molecular structure and the initial molecular structure, n represents the number of electrons gained / lost (usually 1), and F is the Faraday constant.

[0065] S303. If the potential type of the initial molecular structure is a solvated molecule potential type, the initial molecular structure is sequentially subjected to solvation treatment, electron gain and loss treatment, and solvation treatment to obtain a plurality of first solvated structures and a plurality of second solvated structures, and the molecular redox potential of the initial molecular structure is predicted according to the plurality of first solvated structures and the plurality of second solvated structures.

[0066] In an embodiment of the present application, if the potential type of the initial molecular structure is a solvated molecule potential type, the computer device can sequentially perform solvation treatment, electron gain and loss treatment, and solvation treatment on the initial molecular structure to obtain the processed initial molecular structure. Among them, the processed initial molecular structure includes a plurality of first solvated structures and a plurality of second solvated structures. Thus, the computer device can predict the molecular redox potential of the initial molecular structure according to the plurality of first solvated structures and the plurality of second solvated structures. It should be noted that if the potential type of the initial molecular structure is a solvated molecule potential type, one initial molecular structure corresponds to one molecular redox potential.

[0067] S304. If the potential type of the initial molecular structure is a bond-breaking molecule potential type, the initial molecular structure is sequentially subjected to solvation treatment, electron gain and loss treatment, bond-breaking treatment, and solvation treatment to obtain a plurality of third solvated structures and a plurality of fourth solvated structures, and the molecular redox potential of the initial molecular structure is predicted according to the plurality of third solvated structures and the plurality of fourth solvated structures; the molecular structures of the plurality of third solvated structures and the plurality of first solvated structures are the same.

[0068] In the embodiments of the present application, if the potential type of the initial molecular structure is the potential type of a bond-breaking molecule, the computer device can successively perform solvation treatment, electron gain and loss treatment, bond-breaking treatment, and solvation treatment on the initial molecular structure to obtain the processed initial molecular structure. Among them, the processed initial molecular structure includes a plurality of third solvation structures and a plurality of fourth solvation structures. Thus, the computer device can predict the molecular redox potential of the initial molecular structure according to the plurality of third solvation structures and the plurality of fourth solvation structures. Among them, the molecular structures of the plurality of third solvation structures and the plurality of first solvation structures are the same. It should be noted that if the potential type of the initial molecular structure is the potential type of a bond-breaking molecule, each bond-breaking type of an initial molecular structure corresponds to a molecular redox potential.

[0069] In this embodiment, according to whether the potential type of the initial molecular structure is the potential type of a single molecule, the potential type of a solvated molecule, or the potential type of a bond-breaking molecule, the electron transfer treatment corresponding to this potential type can be automatically performed on the initial molecular structure, so that the molecular redox potential of the initial molecular structure can be automatically predicted according to the processed initial molecular structure.

[0070] In one embodiment, an implementation manner of the electron gain and loss treatment and the solvation treatment is provided, that is, "successively perform solvation treatment, electron gain and loss treatment, and solvation treatment on the initial molecular structure to obtain a plurality of first solvation structures and a plurality of second solvation structures" in the above S303, including:

[0071] Perform solvation treatment on the initial molecular structure to obtain a plurality of first solvation structures.

[0072] Perform electron gain and loss treatment 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.

[0073] Perform solvation treatment on the intermediate molecular structure to obtain a plurality of second solvation structures.

[0074] In the embodiments of the present application, a computer device may perform solvation processing on an initial molecular structure to obtain a plurality of first solvated structures. Exemplarily, the process of performing solvation processing on the initial molecular structure may be as follows: The computer device may first determine the wave function corresponding to the initial molecular structure, and by analyzing the wave function corresponding to the initial molecular structure, add ions at multiple extreme points of the electrostatic potential of the initial molecular structure to obtain a plurality of structures after adding ions, and optimize the plurality of structures after adding ions to obtain a plurality of stable structures. Among them, the extreme points may include minimum points or maximum points, and the ions may include cations or anions. Thus, an undirected graph corresponding to each stable structure can be obtained, and by performing duplicate removal processing on the plurality of undirected graphs, a plurality of first solvated structures can be obtained, that is, it can be understood that all equivalent undirected graphs can be screened, and only the structure corresponding to the undirected graph with the lowest energy (which may be electronic energy or free energy) is retained as the solvated structure.

[0075] In addition, the computer device may also perform electron gain and loss processing on the initial molecular structure to obtain an intermediate molecular structure. Thus, the computer device may perform solvation processing on the intermediate molecular structure to obtain a plurality of second solvated structures. Among them, the state of the intermediate molecular structure is a reduced state or an oxidized state. The process of performing solvation processing on the intermediate molecular structure is similar to the process of performing solvation processing on the initial molecular structure, and will not be elaborated here. Of course, the embodiments of the present application do not limit the order of performing solvation processing and electron gain and loss processing on the initial molecular structure.

[0076] In this embodiment, if the potential type of the initial molecular structure is a solvated molecular potential type, then solvation processing, electron gain and loss processing, and solvation processing may be sequentially performed on the initial molecular structure, and a plurality of first solvated structures and a plurality of second solvated structures can be automatically and accurately obtained.

[0077] In one embodiment, an implementation manner for predicting the molecular redox potential is provided, that is, "predicting the molecular redox potential of the initial molecular structure according to a plurality of first solvated structures and a plurality of second solvated structures" in S303 above, including:

[0078] Obtain a first stable structure among the plurality of first solvated structures and a second stable structure among the plurality of second solvated structures.

[0079] Predict the molecular redox potential of the initial molecular structure according to the energy information of the first stable structure and the energy information of the second stable structure.

[0080] In the embodiments of the present application, a computer device may determine the first solvation structure with the lowest energy from multiple first solvation structures, and determine the first solvation structure with the lowest energy as the first stable structure. Moreover, the computer device may determine the second solvation structure with the lowest energy from multiple second solvation structures, and determine the second solvation structure with the lowest energy as the second stable structure. Herein, the first stable structure refers to the most stable solvation structure among the first solvation structures, and the second stable structure refers to the most stable solvation structure among the second solvation structures. Thus, the computer device may predict the molecular redox potential of the initial molecular structure according to the above formula (1), the energy information of the first stable structure, and the energy information of the second stable structure. The energy information may be the free energy. In this embodiment, represents the difference in free energy between the first stable structure and the second stable structure.

[0081] In this embodiment, the first stable structure among multiple first solvation structures and the second stable structure among multiple second solvation structures may be obtained. Thus, the molecular redox potential of the initial molecular structure can be automatically and accurately predicted according to the energy information of the first stable structure and the energy information of the second stable structure.

[0082] In one embodiment, an implementation manner of electron gain / loss processing, bond breaking processing, and solvation processing is provided, that is, "performing solvation processing, electron gain / loss processing, bond breaking processing, and solvation processing on the initial molecular structure in sequence to obtain multiple third solvation structures and multiple fourth solvation structures" in S304 above, including:

[0083] Performing solvation processing on the initial molecular structure to obtain multiple third solvation structures.

[0084] Performing electron gain / 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.

[0085] Performing bond breaking processing on the intermediate molecular structure to obtain multiple bond broken structures.

[0086] Performing solvation processing on the multiple bond broken structures to obtain multiple fourth solvation structures.

[0087] In the embodiments of the present application, a computer device may perform solvation processing on the initial molecular structure to obtain multiple third solvation structures. Among them, the molecular structures of the multiple third solvation structures are the same as those of the multiple first solvation structures. The process of performing solvation processing on the initial molecular structure may refer to the above embodiments and will not be elaborated herein.

[0088] In addition, the computer device can also perform electron gain and loss processing on the initial molecular structure to obtain an intermediate molecular structure, where the state of the intermediate molecular structure is in a reduced state or an oxidized state. Thus, the computer device can perform bond-breaking processing on the intermediate molecular structure to obtain multiple bond-breaking structures. After that, the computer device can perform solvation processing on the multiple bond-breaking structures to obtain multiple fourth solvated structures. Among them, the process of performing solvation processing on the multiple bond-breaking structures is similar to the process of performing solvation processing on the initial molecular structure, which will not be elaborated here. Of course, the embodiments of the present application do not limit the order of performing solvation processing and electron gain and loss processing on the initial molecular structure.

[0089] Optionally, the specific implementation manner of performing bond-breaking processing on the intermediate molecular structure may include:

[0090] The first method is that the computer device can analyze the wave function of the intermediate molecular structure to obtain the bond order of the intermediate molecular structure. Thus, multiple first target bonds in the intermediate molecular structure can be determined according to the absolute value of the bond order of the intermediate molecular structure. Exemplarily, the computer device can determine the bonds with the absolute value of the bond order in the intermediate molecular structure less than a preset bond order threshold as multiple first target bonds in the intermediate molecular structure. Among them, the first target bond refers to the bond most likely to break in the intermediate molecular structure, and the preset bond order threshold can be 0.5. Of course, the embodiments of the present application do not limit the specific value of the preset bond order threshold. After that, the computer device can perform bond-breaking processing on the multiple first target bonds to obtain multiple bond-breaking structures. In addition, the computer device can also judge the symmetry of the multiple first target bonds according to the undirected graph of the intermediate molecular structure. For multiple symmetric first target bonds, only one of them needs to be subjected to bond-breaking processing.

[0091] The second method is that 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. Thus, multiple 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 with the change amount of the bond order of the intermediate molecular structure relative to the bond order of the initial molecular structure greater than a preset change amount threshold as multiple second target bonds in the intermediate molecular structure. Among them, the second target bond refers to the bond most likely to break in the intermediate molecular structure. Of course, the embodiments of the present application do not limit the specific value of the preset change amount threshold. After that, the computer device can perform bond-breaking processing on the multiple second target bonds to obtain multiple bond-breaking structures. In addition, the computer device can also judge the symmetry of the multiple second target bonds according to the undirected graph of the intermediate molecular structure. For multiple symmetric second target bonds, only one of them needs to be subjected to bond-breaking processing.

[0092] In this embodiment, if the potential type of the initial molecular structure is the bond-breaking molecular potential type, the initial molecular structure can be successively subjected to solvation treatment, electron gain and loss treatment, bond-breaking treatment, and solvation treatment, and multiple third solvation structures and multiple fourth solvation structures can be automatically and accurately obtained.

[0093] In one embodiment, an implementation method for predicting the molecular redox potential is provided, that is, "predicting the molecular redox potential of the initial molecular structure according to multiple third solvation structures and multiple fourth solvation structures" in S304 above, including:

[0094] Obtain the third stable structure among multiple third solvation structures.

[0095] According to the bond-breaking types of each fourth solvation structure, obtain the fourth stable structure corresponding to each bond-breaking type.

[0096] For each bond-breaking type, predict the molecular redox potential of the initial molecular structure according to the third stable structure and the fourth stable structure corresponding to the bond-breaking type.

[0097] In the embodiment of the present application, the computer device can determine the third solvation structure with the lowest energy from multiple third solvation structures, and determine the third solvation structure with the lowest energy as the third stable structure. Among them, the molecular structures of the third stable structure and the first stable structure are the same. In addition, the computer device can also, for each bond-breaking type of the fourth solvation structure, determine the fourth solvation structure with the lowest energy corresponding to the bond-breaking type from multiple fourth solvation structures, and determine the fourth solvation structure with the lowest energy corresponding to the bond-breaking type as the fourth stable structure corresponding to the bond-breaking type. In this way, the fourth stable structure corresponding to each bond-breaking type can be obtained respectively. Thus, for each bond-breaking type, the computer device can predict the molecular redox potential of the initial molecular structure according to formula (1) above, the energy information of the third stable structure, and the energy information of the fourth stable structure corresponding to the bond-breaking type. Among them, the bond-breaking type can include but is not limited to carbon-carbon bonds, carbon-oxygen bonds, etc., and the energy information can be free energy. In this embodiment, represents the difference in free energy between the third stable structure and the fourth stable structure.

[0098] In this embodiment, for each bond-breaking type, the molecular redox potential of the initial molecular structure can be automatically and accurately predicted according to the third stable structure and the fourth stable structure corresponding to the bond-breaking type.

[0099] Combining all the above embodiments, the present application also provides a complete method for predicting the molecular redox potential, as Figure 4 shown, the method includes:

[0100] Obtain the potential type of the initial molecular structure; the potential type of the initial molecular structure includes single-molecule potential type, solvated-molecule potential type, and bond-breaking molecule potential type; if the potential type of the initial molecular structure is the single-molecule potential type, then execute S21; if the potential type of the initial molecular structure is the solvated-molecule potential type, then execute S22; if the potential type of the initial molecular structure is the bond-breaking molecule potential type, then execute S23;

[0101] S21, perform electron gain and loss processing on the initial molecular structure, and predict the molecular redox potential of the initial molecular structure based on the energy information of the processed initial molecular structure and the energy information of the initial molecular structure; the state of the processed initial molecular structure is the reduced state or the oxidized state;

[0102] S22, perform solvation processing on the initial molecular structure to obtain multiple first solvated structures;

[0103] 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 the reduced state or the oxidized state;

[0104] Perform solvation processing on the intermediate molecular structure to obtain multiple second solvated structures;

[0105] Obtain the first stable structure among the multiple first solvated structures and the second stable structure among the multiple second solvated structures;

[0106] Predict the molecular redox potential of the initial molecular structure based on the energy information of the first stable structure and the energy information of the second stable structure;

[0107] S23, perform solvation processing on the initial molecular structure to obtain multiple third solvated structures;

[0108] 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 the reduced state or the oxidized state;

[0109] Perform bond-breaking processing on the intermediate molecular structure to obtain multiple bond-breaking structures;

[0110] Perform solvation processing on the multiple bond-breaking structures to obtain multiple fourth solvated structures;

[0111] Obtain the third stable structure among the multiple third solvated structures;

[0112] According to the bond-breaking types of the respective fourth solvated structures, obtain the fourth stable structures corresponding to the respective bond-breaking types;

[0113] For each bond-breaking type, predict the molecular redox potential of the initial molecular structure based on the third stable structure and the fourth stable structure corresponding to the bond-breaking type.

[0114] In the above method for predicting the molecular redox potential, the potential type of the initial molecular structure is obtained; the potential type of the initial molecular structure includes the single-molecule potential type, the solvated molecule potential type, and the bond-breaking molecule potential type; according to the potential type of the initial molecular structure, electron transfer processing is performed on the initial molecular structure, and the molecular redox potential of the initial molecular structure is predicted based on the processed initial molecular structure; the electron transfer processing includes at least one of electron gain and loss processing, solvation processing, and bond-breaking processing. In the embodiment of the present application, according to the potential type of the initial molecular structure, the corresponding electron transfer processing of the potential type can be automatically performed on the initial molecular structure, so that the molecular redox potential of the initial molecular structure can be automatically predicted based on the processed initial molecular structure. Therefore, starting from an initial molecular structure, the redox potentials of multiple practical electrochemical reactions can be calculated quickly, conveniently, comprehensively, and accurately.

[0115] Based on the above embodiments, it can be seen that the embodiments of the present application can perform automated calculations on the electrochemical redox potential, including adding cations / anions, and can automatically generate and screen the most stable coordination configurations. During the bond-breaking process, it is not necessary to perform bond-breaking attempts on all bonds, but bond-breaking suggestions are given according to the bond order, reducing the search space of the workflow. Therefore, the above method for automatically calculating the molecular redox potential saves manpower, so that human resources do not have to spend a lot of time on the construction of molecular structures, submitting tasks, and analyzing data, reducing the dependence on manually guessing the construction of molecular structures. Combining with the implicit solvent model, the redox potential in solution systems with different dielectric constants can be better explored, and starting from one molecular structure, the redox potentials of multiple potential types can be calculated.

[0116] It should be understood that although the steps in the flowcharts involved in the above embodiments are sequentially shown according to the indication of the arrows, these steps are not necessarily executed in the order indicated by the arrows. Unless there is a clear indication in this article, the execution of these steps has no strict order limit, and these steps can be executed in other orders. Moreover, at least a part 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 alternately with at least a part of other steps or steps or stages in other steps.

[0117] Based on the same inventive concept, an embodiment of the present application further provides a prediction device for the molecular redox potential for implementing the prediction method of the molecular redox potential 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 prediction device for the molecular redox potential provided below can refer to the limitations on the prediction method of the molecular redox potential in the foregoing, and will not be elaborated here.

[0118] In an exemplary embodiment, as Figure 5 shown, a prediction device for the molecular redox potential is provided, including: an acquisition module 31 and a prediction module 32, where:

[0119] The acquisition module 31 is used to acquire the potential type of the initial molecular structure; the potential type of the initial molecular structure includes single-molecule potential type, solvated molecule potential type, and bond-breaking molecule potential type.

[0120] The prediction module 32 is used to perform electron transfer processing on the initial molecular structure according to the potential type of the initial molecular structure, and predict the molecular redox potential of the initial molecular structure according to the processed initial molecular structure; the electron transfer processing includes at least one of electron gain and loss processing, solvation processing, and bond-breaking processing.

[0121] In one of the embodiments, the prediction module 32 includes:

[0122] The first prediction unit is used to, if the potential type of the initial molecular structure is the single-molecule potential type, perform electron gain and loss processing on the initial molecular structure, and predict the molecular redox potential of the initial molecular structure according to the energy information of the processed initial molecular structure and the energy information of the initial molecular structure; the state of the processed initial molecular structure is the reduced state or the oxidized state;

[0123] The second prediction unit is used to, if the potential type of the initial molecular structure is the solvated molecule potential type, perform solvation processing, electron gain and loss processing, and solvation processing on the initial molecular structure in sequence to obtain a plurality of first solvated structures and a plurality of second solvated structures, and predict the molecular redox potential of the initial molecular structure according to the plurality of first solvated structures and the plurality of second solvated structures;

[0124] The third prediction unit is used to, if the potential type of the initial molecular structure is the bond-breaking molecule potential type, perform solvation processing, electron gain and loss processing, bond-breaking processing, and solvation processing on the initial molecular structure in sequence to obtain a plurality of third solvated structures and a plurality of fourth solvated structures, and predict the molecular redox potential of the initial molecular structure according to the plurality of third solvated structures and the plurality of fourth solvated structures; the molecular structures of the plurality of third solvated structures and the plurality of first solvated structures are the same.

[0125] In one embodiment, the second prediction unit is specifically configured to:

[0126] Perform solvation treatment on the initial molecular structure to obtain a plurality of first solvated structures;

[0127] Perform electron gain and loss treatment 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;

[0128] Perform solvation treatment on the intermediate molecular structure to obtain a plurality of second solvated structures.

[0129] In one embodiment, the second prediction unit is further specifically configured to:

[0130] Obtain the first stable structure among the plurality of first solvated structures and the second stable structure among the plurality of second solvated structures;

[0131] Predict the molecular oxidation-reduction potential of the initial molecular structure according to the energy information of the first stable structure and the energy information of the second stable structure.

[0132] In one embodiment, the third prediction unit is specifically configured to:

[0133] Perform solvation treatment on the initial molecular structure to obtain a plurality of third solvated structures;

[0134] Perform electron gain and loss treatment 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;

[0135] Perform bond-breaking treatment on the intermediate molecular structure to obtain a plurality of bond-breaking structures;

[0136] Perform solvation treatment on the plurality of bond-breaking structures to obtain a plurality of fourth solvated structures.

[0137] In one embodiment, the third prediction unit is further specifically configured to:

[0138] Obtain the third stable structure among the plurality of third solvated structures;

[0139] Obtain the fourth stable structure corresponding to each bond-breaking type according to the bond-breaking types of the respective fourth solvated structures;

[0140] For each bond-breaking type, predict the molecular oxidation-reduction potential of the initial molecular structure according to the third stable structure and the fourth stable structure corresponding to the bond-breaking type.

[0141] Each module in the above-mentioned molecular redox potential prediction device can be implemented in whole or in part by software, hardware, or a combination thereof. Each of the above modules can be embedded in the processor of the computer device in hardware form or be independent of it, or be stored in the memory of the computer device in software form, so that the processor can call and execute the corresponding processing of each of the above modules.

[0142] In an exemplary embodiment, a computer device is provided. The computer device can be a terminal, and its internal structure diagram can be as Figure 1 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 for the processor to exchange information with 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, near field communication (NFC), or other technologies. The computer program, when executed by the processor, implements a method for predicting the molecular redox potential. 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, a touchpad, or a mouse, etc.

[0143] Those skilled in the art can understand that Figure 1 the structure shown in

[0144] 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 a different component layout.

[0145] Obtain the potential type of the initial molecular structure; the potential type of the initial molecular structure includes single-molecule potential type, solvated molecule potential type, and bond-breaking molecule potential type;

[0146] According to the potential type of the initial molecular structure, perform electron transfer processing on the initial molecular structure, and predict the molecular redox potential of the initial molecular structure based on the processed initial molecular structure; the electron transfer processing includes at least one of electron gain and loss processing, solvation processing, and bond-breaking processing.

[0147] In one embodiment, according to the potential type of the initial molecular structure, perform electron transfer processing on the initial molecular structure, and predict the molecular redox potential of the initial molecular structure based on the processed initial molecular structure. When the processor executes the computer program, the following steps are also implemented:

[0148] If the potential type of the initial molecular structure is the single-molecule potential type, perform electron gain and loss processing on the initial molecular structure, and predict the molecular redox potential of the initial molecular structure based on the energy information of the processed initial molecular structure and the energy information of the initial molecular structure; the state of the processed initial molecular structure is the reduced state or the oxidized state;

[0149] If the potential type of the initial molecular structure is the solvated molecule potential type, sequentially perform solvation processing, electron gain and loss processing, and solvation processing on the initial molecular structure to obtain a plurality of first solvated structures and a plurality of second solvated structures, and predict the molecular redox potential of the initial molecular structure based on the plurality of first solvated structures and the plurality of second solvated structures;

[0150] If the potential type of the initial molecular structure is the bond-breaking molecule potential type, sequentially perform solvation processing, electron gain and loss processing, bond-breaking processing, and solvation processing on the initial molecular structure to obtain a plurality of third solvated structures and a plurality of fourth solvated structures, and predict the molecular redox potential of the initial molecular structure based on the plurality of third solvated structures and the plurality of fourth solvated structures; the molecular structures of the plurality of third solvated structures and the plurality of first solvated structures are the same.

[0151] In one embodiment, sequentially perform solvation processing, electron gain and loss processing, and solvation processing on the initial molecular structure to obtain a plurality of first solvated structures and a plurality of second solvated structures. When the processor executes the computer program, the following steps are also implemented:

[0152] Perform solvation processing on the initial molecular structure to obtain a plurality of first solvated structures;

[0153] 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 the reduced state or the oxidized state;

[0154] Solvate the intermediate molecular structure to obtain multiple second solvated structures.

[0155] In one embodiment, according to multiple first solvated structures and multiple second solvated structures, predict the molecular redox potential of the initial molecular structure. When the processor executes the computer program, the following steps are also implemented:

[0156] Obtain the first stable structure among the multiple first solvated structures and the second stable structure among the multiple second solvated structures;

[0157] Predict the molecular redox potential of the initial molecular structure according to the energy information of the first stable structure and the energy information of the second stable structure.

[0158] In one embodiment, perform solvation treatment, electron gain and loss treatment, bond breaking treatment, and solvation treatment on the initial molecular structure in sequence to obtain multiple third solvated structures and multiple fourth solvated structures. When the processor executes the computer program, the following steps are also implemented:

[0159] Perform solvation treatment on the initial molecular structure to obtain multiple third solvated structures;

[0160] Perform electron gain and loss treatment 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;

[0161] Perform bond breaking treatment on the intermediate molecular structure to obtain multiple bond broken structures;

[0162] Perform solvation treatment on the multiple bond broken structures to obtain multiple fourth solvated structures.

[0163] In one embodiment, according to multiple third solvated structures and multiple fourth solvated structures, predict the molecular redox potential of the initial molecular structure. When the processor executes the computer program, the following steps are also implemented:

[0164] Obtain the third stable structure among the multiple third solvated structures;

[0165] According to the bond breaking types of the respective fourth solvated structures, obtain the fourth stable structures corresponding to the respective bond breaking types;

[0166] For each bond breaking type, predict the molecular redox potential of the initial molecular structure according to the third stable structure and the fourth stable structure corresponding to the bond breaking type.

[0167] 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:

[0168] Obtain the potential type of the initial molecular structure; the potential type of the initial molecular structure includes single-molecule potential type, solvated molecule potential type, and bond-breaking molecule potential type;

[0169] According to the potential type of the initial molecular structure, perform electron transfer processing on the initial molecular structure, and predict the molecular redox potential of the initial molecular structure based on the processed initial molecular structure; the electron transfer processing includes at least one of electron gain and loss processing, solvation processing, and bond-breaking processing.

[0170] In one embodiment, according to the potential type of the initial molecular structure, perform electron transfer processing on the initial molecular structure, and predict the molecular redox potential of the initial molecular structure based on the processed initial molecular structure. When the computer program is executed by the processor, the following steps are also implemented:

[0171] If the potential type of the initial molecular structure is the single-molecule potential type, perform electron gain and loss processing on the initial molecular structure, and predict the molecular redox potential of the initial molecular structure based on the energy information of the processed initial molecular structure and the energy information of the initial molecular structure; the state of the processed initial molecular structure is the reduced state or the oxidized state;

[0172] If the potential type of the initial molecular structure is the solvated molecule potential type, sequentially perform solvation processing, electron gain and loss processing, and solvation processing on the initial molecular structure to obtain a plurality of first solvated structures and a plurality of second solvated structures, and predict the molecular redox potential of the initial molecular structure based on the plurality of first solvated structures and the plurality of second solvated structures;

[0173] If the potential type of the initial molecular structure is the bond-breaking molecule potential type, sequentially perform solvation processing, electron gain and loss processing, bond-breaking processing, and solvation processing on the initial molecular structure to obtain a plurality of third solvated structures and a plurality of fourth solvated structures, and predict the molecular redox potential of the initial molecular structure based on the plurality of third solvated structures and the plurality of fourth solvated structures; the molecular structures of the plurality of third solvated structures and the plurality of first solvated structures are the same.

[0174] In one embodiment, sequentially perform solvation processing, electron gain and loss processing, and solvation processing on the initial molecular structure to obtain a plurality of first solvated structures and a plurality of second solvated structures. When the computer program is executed by the processor, the following steps are also implemented:

[0175] Perform solvation processing on the initial molecular structure to obtain a plurality of first solvated structures;

[0176] 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 the reduced state or the oxidized state;

[0177] Solvate the intermediate molecular structure to obtain a plurality of second solvated structures.

[0178] In one embodiment, according to a plurality of first solvated structures and a plurality of second solvated structures, predicting the molecular redox potential of an initial molecular structure, when the computer program is executed by a processor, the following steps are further implemented:

[0179] Obtain a first stable structure among the plurality of first solvated structures and a second stable structure among the plurality of second solvated structures;

[0180] Predict the molecular redox potential of the initial molecular structure according to the energy information of the first stable structure and the energy information of the second stable structure.

[0181] In one embodiment, the initial molecular structure is successively subjected to solvation treatment, electron gain and loss treatment, bond breaking treatment, and solvation treatment to obtain a plurality of third solvated structures and a plurality of fourth solvated structures. When the computer program is executed by a processor, the following steps are further implemented:

[0182] Solvate the initial molecular structure to obtain a plurality of third solvated structures;

[0183] Perform electron gain and loss treatment 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;

[0184] Perform bond breaking treatment on the intermediate molecular structure to obtain a plurality of bond broken structures;

[0185] Solvate the plurality of bond broken structures to obtain a plurality of fourth solvated structures.

[0186] In one embodiment, according to a plurality of third solvated structures and a plurality of fourth solvated structures, predicting the molecular redox potential of the initial molecular structure, when the computer program is executed by a processor, the following steps are further implemented:

[0187] Obtain a third stable structure among the plurality of third solvated structures;

[0188] According to the bond breaking types of the respective fourth solvated structures, obtain the fourth stable structures corresponding to the respective bond breaking types;

[0189] For each bond breaking type, predict the molecular redox potential of the initial molecular structure according to the third stable structure and the fourth stable structure corresponding to the bond breaking type.

[0190] In one embodiment, a computer program product is provided, including a computer program, and when the computer program is executed by a processor, the following steps are implemented:

[0191] Obtain the potential type of the initial molecular structure; the potential type of the initial molecular structure includes single-molecule potential type, solvated molecule potential type, and bond-breaking molecule potential type;

[0192] According to the potential type of the initial molecular structure, perform electron transfer processing on the initial molecular structure, and predict the molecular redox potential of the initial molecular structure based on the processed initial molecular structure; the electron transfer processing includes at least one of electron gain and loss processing, solvation processing, and bond-breaking processing.

[0193] In one embodiment, according to the potential type of the initial molecular structure, perform electron transfer processing on the initial molecular structure, and predict the molecular redox potential of the initial molecular structure based on the processed initial molecular structure. When the computer program is executed by a processor, the following steps are also implemented:

[0194] If the potential type of the initial molecular structure is the single-molecule potential type, perform electron gain and loss processing on the initial molecular structure, and predict the molecular redox potential of the initial molecular structure based on the energy information of the processed initial molecular structure and the energy information of the initial molecular structure; the state of the processed initial molecular structure is the reduced state or the oxidized state;

[0195] If the potential type of the initial molecular structure is the solvated molecule potential type, sequentially perform solvation processing, electron gain and loss processing, and solvation processing on the initial molecular structure to obtain a plurality of first solvated structures and a plurality of second solvated structures, and predict the molecular redox potential of the initial molecular structure based on the plurality of first solvated structures and the plurality of second solvated structures;

[0196] If the potential type of the initial molecular structure is the bond-breaking molecule potential type, sequentially perform solvation processing, electron gain and loss processing, bond-breaking processing, and solvation processing on the initial molecular structure to obtain a plurality of third solvated structures and a plurality of fourth solvated structures, and predict the molecular redox potential of the initial molecular structure based on the plurality of third solvated structures and the plurality of fourth solvated structures; the molecular structures of the plurality of third solvated structures and the plurality of first solvated structures are the same.

[0197] In one embodiment, sequentially perform solvation processing, electron gain and loss processing, and solvation processing on the initial molecular structure to obtain a plurality of first solvated structures and a plurality of second solvated structures. When the computer program is executed by a processor, the following steps are also implemented:

[0198] Perform solvation processing on the initial molecular structure to obtain a plurality of first solvated structures;

[0199] 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 the reduced state or the oxidized state;

[0200] Solvate the intermediate molecular structure to obtain multiple second solvated structures.

[0201] In one embodiment, based on multiple first solvated structures and multiple second solvated structures, predicting the molecular redox potential of the initial molecular structure, when the computer program is executed by a processor, the following steps are further implemented:

[0202] Obtain the first stable structure among the multiple first solvated structures and the second stable structure among the multiple second solvated structures;

[0203] Predict the molecular redox potential of the initial molecular structure based on the energy information of the first stable structure and the energy information of the second stable structure.

[0204] In one embodiment, the initial molecular structure is successively subjected to solvation treatment, electron gain and loss treatment, bond breaking treatment, and solvation treatment to obtain multiple third solvated structures and multiple fourth solvated structures. When the computer program is executed by a processor, the following steps are further implemented:

[0205] Solvate the initial molecular structure to obtain multiple third solvated structures;

[0206] Perform electron gain and loss treatment on the initial molecular structure to obtain an intermediate molecular structure; the state of the intermediate molecular structure is the reduced state or the oxidized state;

[0207] Perform bond breaking treatment on the intermediate molecular structure to obtain multiple bond broken structures;

[0208] Solvate the multiple bond broken structures to obtain multiple fourth solvated structures.

[0209] In one embodiment, based on multiple third solvated structures and multiple fourth solvated structures, predicting the molecular redox potential of the initial molecular structure, when the computer program is executed by a processor, the following steps are further implemented:

[0210] Obtain the third stable structure among the multiple third solvated structures;

[0211] According to the bond breaking types of the respective fourth solvated structures, obtain the fourth stable structures corresponding to the respective bond breaking types;

[0212] For each bond breaking type, predict the molecular redox potential of the initial molecular structure based on the third stable structure and the fourth stable structure corresponding to the bond breaking type.

[0213] 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., without limitation. The processors involved in the embodiments provided in the present application can be general-purpose processors, central processing units, graphics processing units, digital signal processors, programmable logic devices, data processing logics based on quantum computing, artificial intelligence (AI) processors, etc., without limitation.

[0214] 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 to be within the scope recorded in the present application.

[0215] The above embodiments merely represent several implementation manners of the present application. The description thereof is relatively specific and detailed, but it should not be construed as a limitation on the patent scope of the present application. It should be noted that for those of ordinary skill in the art, without departing from the concept of the present application, several modifications and improvements can still be made, and these all fall within the protection scope of the present application. Therefore, the protection scope of the present application shall be subject to the appended claims.

Claims

1. A method for predicting the molecular redox potential, characterized in that, The method includes: Obtaining the potential type of the initial molecular structure; the potential type of the initial molecular structure includes single-molecule potential type, solvated molecule potential type, and bond-breaking molecule potential type; According to the potential type of the initial molecular structure, performing electron transfer processing on the initial molecular structure, and predicting the molecular redox potential of the initial molecular structure based on the processed initial molecular structure; the electron transfer processing includes at least one of electron gain and loss processing, solvation processing, and bond-breaking processing.

2. The method according to claim 1, characterized in that, The performing electron transfer processing on the initial molecular structure according to the potential type of the initial molecular structure and predicting the molecular redox potential of the initial molecular structure based on the processed initial molecular structure includes: If the potential type of the initial molecular structure is the single-molecule potential type, then performing the electron gain and loss processing on the initial molecular structure, and predicting the molecular redox potential of the initial molecular structure based on the energy information of the processed initial molecular structure and the energy information of the initial molecular structure; the state of the processed initial molecular structure is the reduced state or the oxidized state; If the potential type of the initial molecular structure is the solvated molecule potential type, then sequentially performing the solvation processing, the electron gain and loss processing, and the solvation processing on the initial molecular structure to obtain a plurality of first solvated structures and a plurality of second solvated structures, and predicting the molecular redox potential of the initial molecular structure based on the plurality of first solvated structures and the plurality of second solvated structures; If the potential type of the initial molecular structure is the bond-breaking molecule potential type, then sequentially performing the solvation processing, the electron gain and loss processing, the bond-breaking processing, and the solvation processing on the initial molecular structure to obtain a plurality of third solvated structures and a plurality of fourth solvated structures, and predicting the molecular redox potential of the initial molecular structure based on the plurality of third solvated structures and the plurality of fourth solvated structures; the molecular structures of the plurality of third solvated structures and the plurality of first solvated structures are the same.

3. The method according to claim 2, wherein The sequentially performing the solvation processing, the electron gain and loss processing, and the solvation processing on the initial molecular structure to obtain a plurality of first solvated structures and a plurality of second solvated structures includes: Performing the solvation processing on the initial molecular structure to obtain the plurality of first solvated structures; Performing the electron gain and loss processing on the initial molecular structure to obtain an intermediate molecular structure; the state of the intermediate molecular structure is the reduced state or the oxidized state; Performing the solvation processing on the intermediate molecular structure to obtain the plurality of second solvated structures.

4. The method according to claim 2, wherein The predicting the molecular redox potential of the initial molecular structure based on the plurality of first solvated structures and the plurality of second solvated structures includes: Obtaining a first stable structure among the plurality of first solvated structures and a second stable structure among the plurality of second solvated structures; Predicting the molecular redox potential of the initial molecular structure based on the energy information of the first stable structure and the energy information of the second stable structure.

5. The method according to claim 2, characterized in that, Performing the solvation treatment, the electron gain and loss treatment, the bond breaking treatment, and the solvation treatment on the initial molecular structure in sequence to obtain a plurality of third solvated structures and a plurality of fourth solvated structures, including: Performing the solvation treatment on the initial molecular structure to obtain the plurality of third solvated structures; Performing the electron gain and loss treatment 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 treatment on the intermediate molecular structure to obtain a plurality of bond broken structures; Performing the solvation treatment on the plurality of bond broken structures to obtain the plurality of fourth solvated structures.

6. The method according to claim 2, wherein Predicting the molecular oxidation-reduction potential of the initial molecular structure according to the plurality of third solvated structures and the plurality of fourth solvated structures, including: Obtaining a third stable structure among the plurality of third solvated structures; Obtaining a fourth stable structure corresponding to each bond breaking type according to the bond breaking type of each of the fourth solvated structures; For each bond breaking type, predicting the molecular oxidation-reduction potential of the initial molecular structure according to the third stable structure and the fourth stable structure corresponding to the bond breaking type.

7. A prediction device for the molecular redox potential, characterized in that, The device includes: An acquisition module for acquiring the potential type of an initial molecular structure; the potential type of the initial molecular structure includes a single molecule potential type, a solvated molecule potential type, and a bond broken molecule potential type; A prediction module for performing an electron transfer treatment on the initial molecular structure according to the potential type of the initial molecular structure, and predicting the molecular oxidation-reduction potential of the initial molecular structure according to the processed initial molecular structure; the electron transfer treatment includes at least one of an electron gain and loss treatment, a solvation treatment, and a bond breaking treatment.

8. 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 6 are implemented.

9. A computer-readable storage medium having a computer program stored thereon, characterized in that, When the computer program is executed by the processor, the steps of the method according to any one of claims 1 to 6 are implemented.

10. A computer program product, comprising a computer program, characterized in that, When the computer program is executed by the processor, the steps of the method according to any one of claims 1 to 6 are implemented.

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