Method, device and equipment for testing molecular solubility in full life cycle

Abstract

The invention provides a full-life-cycle molecule solubility testing method, device and equipment, and belongs to the technical field of test.The method comprises the steps that the first solubility of a molecule to be tested in a preset target solution is tested through a solubility testing model trained in advance; wherein the solubility test model is used for predicting the first solubility of the to-be-tested molecule according to the molecular structure file of the to-be-tested molecule; under the condition that the first solubility is greater than a first value, determining second solubility of a reduction product corresponding to the molecule to be detected in the target solution according to at least one of a first donor number of the molecule to be detected and a second donor number of a target anion corresponding to the molecule to be detected; wherein the target anions are anions formed after the molecules to be detected obtain electrons. According to the method, the solubility of the molecules in the full life cycle is tested, and the organic positive electrode molecules capable of exerting the intrinsic theoretical capacity of the molecules can be screened out by testers.

Description

TECHNICAL FIELD

[0001] The present application belongs to the technical field of testing, and particularly relates to a full-life-cycle molecular solubility testing method, device and equipment. BACKGROUND

[0002] In the discharging process of a battery, an electrochemical reaction occurs at the interface between an electrode for conducting electrons and an electrolyte. Under the premise that the intrinsic thermodynamics can react, that is, in the case of Gibbs free energy change ΔG < 0, the physicochemical properties of the reactants and products determine whether the reaction can reach its theoretical reaction efficiency, that is, whether it can reach the theoretical capacity. In the actual discharging reaction, the organic positive electrode molecules on the positive active material accept electrons from the carbon paper of the conductive electrode to undergo a reduction reaction. When the reactants and their reduction products are in a liquid phase, the reaction kinetics impedance increased due to the solid phase of the reactants can be reduced, and the subsequent reduction reaction can be avoided due to the solid phase of the reduction product, so that the capacity utilization efficiency approaches the theoretical capacity.

[0003] However, the positive active material of the actual battery system is mainly a solid material. Even if the organic positive electrode molecules on part of the liquid material meet the solubility of the reactants, the reduction reaction process will form organic lithium salt, which will also reduce the solubility, and the theoretical capacity of the active material cannot be effectively utilized. Therefore, how to screen out organic positive electrode molecules that can utilize the theoretical capacity of the molecule is a problem to be solved.

[0004] Currently, the method for testing the solubility of molecules usually has the following problems: the actual operation process is greatly affected by the testing level of the operator, and in the case where the reduction product cannot be obtained, it is difficult to test and calculate the solubility of the reduction product, that is, it is difficult to realize the testing of the full-life-cycle solubility of the molecule, so that the tester cannot screen out organic positive electrode molecules that can utilize the theoretical capacity of the molecule. SUMMARY

[0005] In view of the above technical problems, the embodiments of the present application provide a full-life-cycle molecular solubility testing method, device and equipment, which realizes the testing of the full-life-cycle solubility of the molecule, and helps the tester to screen out organic positive electrode molecules that can utilize the theoretical capacity of the molecule.

[0006] In a first aspect, the embodiments of the present application provide a full-life-cycle molecular solubility testing method, which comprises:

[0007] The first solubility of the to-be-tested molecule in the pre-set target solution is tested by using a pre-trained solubility testing model. The solubility testing model is used to predict the first solubility of the to-be-tested molecule according to a molecular structure file of the to-be-tested molecule.

[0008] In the case that the first solubility is greater than the first value, a second solubility of a reduced product corresponding to the to-be-tested molecule in the target solution is determined according to at least one of a first donor number of the to-be-tested molecule and a second donor number of a target anion corresponding to the to-be-tested molecule, wherein the target anion is an anion formed after the to-be-tested molecule obtains an electron.

[0009] In the embodiments of the present application, compared with the related art, the solubility of the to-be-tested molecule is tested by machine learning, which is not affected by the testing level of the operator, effectively ensuring the stability and accuracy of the solubility test. In addition, the donor number can better evaluate the dissociation degree of the solvent to the solute, and then the second solubility of the reduced product in the target solution can be predicted according to the donor number of the to-be-tested molecule and the corresponding target anion, solving the problem that the solubility of the reduced product cannot be obtained in the related art, and realizing the test of the solubility of the molecule in the whole life cycle, which helps the test personnel to screen out organic positive electrode molecules that can play the theoretical capacity of the intrinsic molecules.

[0010] In some embodiments, the target solution includes solvent molecules, lithium salt anions and lithium ions;

[0011] The second solubility of the reduced product corresponding to the to-be-tested molecule in the target solution is determined according to at least one of the first donor number of the to-be-tested molecule and the second donor number of the target anion corresponding to the to-be-tested molecule, including:

[0012] According to the first donor number, the third donor number of the solvent molecules and the fourth donor number of the lithium salt anions, it is judged whether the to-be-tested molecule supports coordination with the lithium ion;

[0013] In the case that it is determined that the to-be-tested molecule supports coordination with the lithium ion, it is determined that a first reduced product generated by coordination of the to-be-tested molecule and the lithium ion belongs to a first type;

[0014] In the case that it is determined that the to-be-tested molecule does not support coordination with the lithium ion, it is judged whether the target anion supports coordination with the lithium ion according to the second donor number of the target anion and the fourth donor number;

[0015] In the case that it is determined that the target anion supports coordination with the lithium ion, it is determined that a second reduced product generated by the target anion belongs to the first type;

[0016] In the case that it is determined that the target anion does not support coordination with the lithium ion, it is determined that the second reduced product generated by the target anion belongs to a second type;

[0017] A second solubility of the reduction product in the target solution is determined according to a test method corresponding to a type to which the reduction product belongs.

[0018] In the embodiments of the present application, a specific implementation of determining the second solubility of the reduction product in the target solution is provided. Specifically, it is first determined whether the test molecule supports coordination with the lithium ion in the solution to produce a lithium salt according to the donor number of the test molecule, the donor number of the solvent molecule in the target solution, and the donor number of the lithium salt anion. If coordination is supported, it is considered that the test molecule can coordinate with the lithium ion to obtain electrons to produce a lithium salt as a reduction product. At this time, the reduction product is divided into a first type, and a corresponding test method is used to calculate the solubility of the reduction product. If coordination is not supported, since the LUMO energy level of the commonly selected test molecule is very low, it is easy to reduce electrons to form a target anion. At this time, according to the donor number of the target anion and the donor number of the lithium salt anion in the solution, it can be predicted whether the target anion supports coordination with the lithium ion to produce a lithium salt. If coordination is supported, it is divided into the first type, and if coordination is not supported, it is divided into the second type, so as to facilitate the calculation of the solubility of the reduction product by using a corresponding test method.

[0019] In some embodiments, the determination of whether the test molecule supports coordination with the lithium ion includes:

[0020] In the case where the first donor number is less than the third donor number, it is determined that the test molecule does not support coordination with the lithium ion.

[0021] In the case where the first donor number is less than the fourth donor number, it is determined that the test molecule does not support coordination with the lithium ion.

[0022] In the case where the first donor number is less than the third donor number and less than the fourth donor number, it is determined that the test molecule does not support coordination with the lithium ion.

[0023] In the case where the first donor number is greater than or equal to the third donor number and greater than or equal to the fourth donor number, it is determined that the test molecule supports coordination with the lithium ion.

[0024] In the embodiments of the present application, a specific implementation mode for judging whether the to-be-tested molecule supports coordination with lithium ions according to the number of donors is provided. Specifically, the first number of donors of the to-be-tested molecule is compared with the third number of donors of the solvent molecules and the fourth number of donors of the lithium salt anions in the target solution. If the first number of donors is less than at least one of the third number of donors and the fourth number of donors, it indicates that the coordination ability of the to-be-tested molecule with lithium ions is less than that of the solvent molecules and / or the lithium salt anions. At this time, it is considered that the to-be-tested molecule does not support coordination with lithium ions in the target solution. If the first number of donors is greater than or equal to the third number of donors and the fourth number of donors, it indicates that the coordination ability of the to-be-tested molecule with lithium ions is greater than or equal to that of the solvent molecules and the lithium salt anions. At this time, it is considered that the to-be-tested molecule will coordinate with lithium ions to produce lithium salt in the target solution.

[0025] In some embodiments, the judging whether the target anion supports coordination with the lithium ions according to the second number of donors and the fourth number of donors of the target anion comprises:

[0026] In the case that the second number of donors is greater than or equal to the fourth number of donors, it is determined that the target anion supports coordination with the lithium ions.

[0027] In the case that the second number of donors is less than the fourth number of donors, it is determined that the target anion does not support coordination with the lithium ions.

[0028] In the embodiments of the present application, a specific implementation mode for judging whether the target anion supports coordination with lithium ions according to the number of donors is provided. For anions, specifically, the second number of donors of the target anion is compared with the fourth number of donors of the lithium salt anions in the target solution. If the second number of donors is greater than or equal to the fourth number of donors, it indicates that the coordination ability of the target anion with lithium ions is greater than or equal to that of the lithium salt anions. At this time, it is considered that the target anion will steal lithium ions for coordination and produce lithium salt in the target solution. If the second number of donors is less than the fourth number of donors, it indicates that the coordination ability of the target anion with lithium ions is less than that of the lithium salt anions. At this time, in the target solution, the lithium salt anions will successfully coordinate with lithium ions, and the target anion does not support coordination with lithium ions.

[0029] In some embodiments, the determining the second solubility of the reduction product in the target solution according to a test method corresponding to the type to which the reduction product belongs comprises:

[0030] In the case that the type to which the reduction product belongs is a first type, the LogP data of the reduction product in the target solution is calculated as the second solubility. The LogP data represents the logarithmic value of the partition coefficient ratio of the reduction product in n-octanol and water.

[0031] In a case where the type of the reduction product belongs to the second type, a second solubility of the target anion in the target solution is tested by the solubility test model.

[0032] In the embodiments of the present application, a specific implementation of testing the second solubility of the reduction product in the target solution according to different types is provided. If the reduction product belongs to the first type, it is considered that the reduction product exists in the target solution in the form of a lithium salt, and at this time, the LogP data of the reduction product in the target solution is calculated as the second solubility. If the reduction product belongs to the second type, it is considered that the reduction product exists in the target solution in the form of the target anion, and at this time, the solubility of the target anion can be tested by the trained solubility test model as the second solubility.

[0033] In some embodiments, the method further comprises:

[0034] The heat generated when the target substance and SbCl5 coordinate is measured as the donor number corresponding to the target substance;

[0035] The target substance includes at least one of the following: the to-be-tested molecule, the solvent molecule, the lithium salt anion, and the target anion.

[0036] In the embodiments of the present application, a specific implementation of obtaining the donor number of the target substance is provided, which can be used to conveniently obtain the donor numbers of the to-be-tested molecule, the solvent molecule, the lithium salt anion, and the target anion, and facilitate subsequent calculation of the solubility.

[0037] In some embodiments, before the first solubility of the to-be-tested molecule in the pre-set target solution is tested by the pre-trained solubility test model, the method further comprises:

[0038] Obtain experimental data of aqueous solubility as a training data set, wherein the aqueous solubility represents the solubility of a substance in water.

[0039] Train a pre-set candidate model by using the training data set, and use the trained candidate model as the solubility test model.

[0040] In the embodiments of the present application, since the DN value of water is the largest in the related solvents, when water is used as the solvent, enough soluble reactants can be covered, and therefore the model can be trained by using the experimental data of the aqueous solubility to preliminarily screen the molecules with solubility satisfying certain conditions, so as to avoid missing screening.

[0041] In some embodiments, after determining the second solubility of the reduction product of the test molecule in the target solution according to at least one of the first donor number of the test molecule and the second donor number of the target anion corresponding to the test molecule, the method further comprises:

[0042] Screening the molecule with the first solubility greater than the first value and the second solubility greater than the second value as a target molecule.

[0043] In the embodiments of the present application, after calculating the first solubility of the test molecule and the second solubility of the reduction product, the molecule with the first solubility greater than the first value and the second solubility greater than the second value is screened, that is, the molecule with relatively large solubility of the molecule itself and the reduction product is screened as a target molecule, which facilitates further screening of the organic positive electrode molecule capable of exerting the theoretical capacity of the molecule.

[0044] In a second aspect, the embodiments of the present application also provide a full-life-cycle molecular solubility testing device, which comprises:

[0045] A testing module is configured to test the first solubility of a test molecule in a pre-set target solution by using a pre-trained solubility testing model, wherein the solubility testing model is configured to predict the first solubility of the test molecule according to a molecular structure file of the test molecule.

[0046] A determining module is configured to determine the second solubility of a reduction product of the test molecule in the target solution according to at least one of a first donor number of the test molecule and a second donor number of a target anion corresponding to the test molecule when the first solubility is greater than a first value, wherein the target anion is an anion formed after the test molecule gains an electron.

[0047] In a third aspect, the embodiments of the present application also provide a full-life-cycle molecular solubility testing device, which comprises a memory and a processor, wherein the memory stores a computer program, and the processor implements the full-life-cycle molecular solubility testing method according to the first aspect when executing the computer program.

[0048] In a fourth aspect, the embodiments of the present application also provide a computer readable storage medium, which stores computer instructions, and the computer instructions make the computer execute the full-life-cycle molecular solubility testing method according to the first aspect when the computer instructions are executed on the computer.

[0049] In a fifth aspect, the embodiments of the present application further provide a computer program product, which comprises a computer program, and when the computer program product is run on a computer, the full life cycle molecular solubility test method according to the first aspect is implemented. BRIEF DESCRIPTION OF DRAWINGS

[0050] In order to more clearly illustrate the technical solutions in the embodiments of the present application, the drawings needed to be used in the embodiments or related technical descriptions will be briefly introduced as follows. Obviously, the drawings in the following description are only some embodiments of the present application, and other drawings can be obtained by those skilled in the art without any creative effort on the basis of these drawings.

[0051] Figure 1 is one of the flowcharts of the full life cycle molecular solubility test method according to the embodiments of the present application;

[0052] Figure 2 is another flowchart of the full life cycle molecular solubility test method according to the embodiments of the present application;

[0053] Figure 3 is a third flowchart of the full life cycle molecular solubility test method according to the embodiments of the present application;

[0054] Figure 4 is a fourth flowchart of the full life cycle molecular solubility test method according to the embodiments of the present application;

[0055] Figure 5 is a fifth flowchart of the full life cycle molecular solubility test method according to the embodiments of the present application;

[0056] Figure 6 is a sixth flowchart of the full life cycle molecular solubility test method according to the embodiments of the present application;

[0057] Figure 7 is a structural schematic diagram of the full life cycle molecular solubility test device according to the embodiments of the present application. DETAILED DESCRIPTION

[0058] The embodiments of the technical solutions of the present application will be described in detail below with reference to the drawings. The following embodiments are only used to more clearly illustrate the technical solutions of the present application, and therefore only serve as examples, and cannot limit the protection scope of the present application.

[0059] 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 terminology used herein is for the purpose of describing particular embodiments only and is not intended to be limiting of this application; the use of the terms "including," "comprising," "having" and "with" in the specification and claims, along with their derivatives, are intended to be open-ended.

[0060] In the description of the embodiments of the present application, the technical terms "first", "second" and the like are only used to distinguish different objects, and cannot be understood as indicating or implying relative importance or implicitly indicating the number, specific order or primary and secondary relationship of the technical features indicated. In the description of the embodiments of the present application, the meaning of "a plurality of" is two and more than two, unless otherwise explicitly and specifically limited.

[0061] Reference herein to "an embodiment" means that a particular feature, structure, or characteristic described in connection with the embodiment can be included in at least one embodiment of the application. The appearance of the phrase in various places in the specification does not necessarily all refer to the same embodiment, nor is it necessarily independent or alternative embodiments to each other. It is explicitly and implicitly understood by those skilled in the art that the embodiments described herein can be combined with other embodiments.

[0062] In the description of the embodiments of the present application, the term "and / or" is only a description of the association relationship of the associated objects, which means that there can be three relationships, for example, A and / or B, which can represent the three cases of A alone, A and B together, and B alone. In addition, the character " / " herein generally represents an "or" relationship between the front and rear associated objects.

[0063] In the actual discharge reaction, the organic positive electrode molecules on the positive active material accept electrons from the carbon paper of the conductive electrode to undergo reduction reaction. When the reactant and its reduction product are in liquid phase, the reaction kinetics resistance increased due to the solid phase of the reactant can be reduced, and the problem of subsequent reduction reaction being blocked due to the solid phase of the reduction product can be avoided, so that the capacity utilization efficiency approaches the theoretical capacity.

[0064] It should be noted that the above-mentioned solid phase refers to a phase composed of solid, and phase is a physical term. Components and structures with the same organization are collectively referred to as a phase; a homogeneous solution is also a phase, which is called a liquid phase.

[0065] Therefore, the problem of how to screen out organic positive electrode molecules that can develop the theoretical capacity of the intrinsic molecule can also be converted into the problem of how to screen out organic molecules in the whole life cycle of liquid phase, that is, how to screen out organic molecules whose reactant and reduction product are both in liquid phase. For the above problem, it is necessary to effectively test the solubility of the molecule and its reduction product, and then determine the screening dimension and screen.

[0066] In the related art, regarding the method of solubility test, the supersaturated solution is usually prepared manually by the operator, and the solubility test result is obtained after the solution is sampled and processed more complicatedly. The above test method usually has the following problems:

[0067] 1) In the actual operation process, the test result is greatly affected by the test level of the operator, and it is difficult to guarantee the test effect;

[0068] 2) In the case where the reduction product cannot be obtained, it is difficult to test and calculate the solubility of the reduction product, that is, it is difficult to realize the test of the full life cycle solubility of the molecule, so that the test personnel are difficult to screen out the organic positive electrode molecule which can play the theoretical capacity of the intrinsic molecule.

[0069] To solve the above problems, the embodiment of the present application provides a full life cycle molecular solubility test method, which tests the solubility of the test molecule by machine learning, is not affected by the test level of the operator, effectively guarantees the stability and accuracy of the solubility test, and in addition, the donor number can be used to better evaluate the dissociation degree of the solvent to the solute, and then the second solubility of the reduction product in the target solution can be predicted according to the donor number of the test molecule and the corresponding target anion, solving the problem that the related art cannot obtain the reduction product, and it is difficult to test and calculate the solubility of the reduction product, realizing the test of the full life cycle solubility of the molecule, and helping the test personnel to screen out the organic positive electrode molecule which can play the theoretical capacity of the intrinsic molecule.

[0070] The full life cycle molecular solubility test method provided by the embodiment of the present application can test the solubility of organic molecules and their reduction products, for example, to screen out organic positive electrode molecules which can play the theoretical capacity of the intrinsic molecule.

[0071] The full life cycle molecular solubility test method, device and equipment provided by the embodiment of the present application will be described in detail below.

[0072] Figure 1 is one of the flowcharts of the full life cycle molecular solubility test method provided by the embodiment of the present application, as shown in Figure 1 The full life cycle molecular solubility test method includes steps S101-S102;

[0073] Step S101, testing the first solubility of the test molecule in the pre-set target solution by using a pre-trained solubility test model;

[0074] The solubility test model is used to predict the first solubility of the test molecule according to the molecular structure file of the test molecule.

[0075] It should be noted that the test molecule is, for example, an organic positive molecule, and the target solution includes, for example, a single solvent, or includes solvent molecules and lithium salt anions and lithium ions ionized by lithium salt.

[0076] In some embodiments, the solvent molecule is, for example, ethylene glycol dimethyl ether (DME), which is not limited in the present application.

[0077] In some embodiments, the lithium salt anion may, for example, be FSI - (bisfluorosulfonylimide anion), TFSI - (trifluorosulfonylimide anion), and PF6 - (hexafluorophosphate negative ion), which is not limited in the present application.

[0078] It should also be noted that the molecular structure file is used to characterize the structure of the test molecule, and the solubility test model can extract features of the test molecule according to the molecular structure file, and predict the solubility of the test molecule according to the extracted features. It can be understood that the solubility of the test molecule in different solutions may be different.

[0079] Step S102, in the case that the first solubility is greater than a first value, determining a second solubility of a reduction product corresponding to the test molecule in the target solution according to at least one of a first donor number of the test molecule and a second donor number of a target anion corresponding to the test molecule;

[0080] Wherein, the target anion is an anion formed after the test molecule gains an electron.

[0081] It should be noted that the first value can be set according to actual conditions, or the second solubility of the reduction product can be calculated when the first solubility is within a certain solubility range, and the solubility range can also be set according to actual conditions, which is not limited in the present application.

[0082] For example, the first solubility is greater than the first value, for example, the first solubility > 8 mg / 100 mL 水 .

[0083] It should also be noted that the donor number (DN value) of the solvent can better evaluate the dissociation degree of the solvent to the solute. The dissociation degree of the solute can be understood as: breaking the interaction between anions and cations, or the interaction between molecules. The greater the DN value, the stronger the polarity of the solvent molecule, and the stronger the effect on dissociated ions and molecules. At this time, the solute tends to dissolve.

[0084] Specifically, the solubility of the to-be-tested molecule is tested by a pre-trained solubility test model. The specific solubility test model can predict a first solubility of the to-be-tested molecule in a target solution according to a molecular structure file of the to-be-tested molecule. In a case where the first solubility is greater than a first value, it can be considered that the to-be-tested molecule is soluble in the target solution. Then, the solubility of the reduction product of the to-be-tested molecule is tested. Specifically, according to a first donor number of the to-be-tested molecule and / or a second donor number of a target anion formed after the to-be-tested molecule donates an electron, a second solubility of the reduction product of the to-be-tested molecule in the target solution is determined.

[0085] In some embodiments, an implementation of obtaining a donor number of a target substance is provided. The above method obtains the donor number of the target substance by measuring the heat generated when the target substance and SbCl5 (antimony pentachloride) form a coordination product, as the donor number corresponding to the target substance.

[0086] The target substance includes at least one of the to-be-tested molecule, the solvent molecule, the lithium salt anion, and the target anion.

[0087] It should be noted that the above coordination can be understood as a reaction in which a double bond is opened in an addition reaction.

[0088] In some embodiments, the DN value of the target substance can be defined as: in a dilute solution of a non-coordinating solvent 1,2-dichloroethane with a DN value of zero, the target substance and the standard Lewis acid SbCl5 (antimony pentachloride) form a 1:1 adduct with a negative enthalpy value.

[0089] For example, in weakly donating dichloroethane, the sample solvent (donor, that is, the target substance) and SbCl5 (strong acceptor, stronger Lewis acid) form a coordination product as shown in the following equation, and the heat generated by the product is used as the donor number.

[0090]

[0091] The larger the DN value is, the stronger the donor of the solvent is.

[0092] Embodiments of the present application provide an implementation of obtaining a donor number of a target substance. The donor numbers of the to-be-tested molecule, the solvent molecule, the lithium salt anion, and the target anion can be obtained more simply by using this method, which facilitates subsequent calculation of solubility.

[0093] In the full-life-cycle molecular solubility test method provided in the embodiments of the present application, compared with the related art, the solubility of the to-be-tested molecule is tested by machine learning, which is not affected by the testing level of the operator, effectively ensuring the stability and accuracy of the solubility test. In addition, the degree of dissociation of the solvent to the solute can be better evaluated by the number of donors, and then the second solubility of the reduction product in the target solution can be predicted according to the number of donors of the to-be-tested molecule and the corresponding target anion, solving the problem that the solubility of the reduction product cannot be tested and calculated in the case that the reduction product cannot be obtained, realizing the test of the full-life-cycle solubility of the molecule, and helping the tester to screen out an organic positive electrode molecule that can play the theoretical capacity of the intrinsic molecule.

[0094] In some embodiments, a specific implementation of determining the second solubility of the reduction product in the target solution is provided. The target solution includes solvent molecules, lithium salt anions and lithium ions, Figure 2 is a flowchart of a full-life-cycle molecular solubility test method provided in the embodiments of the present application, as shown in Figure 2 S1021-S1026.

[0095] S1021, according to the first donor number, the third donor number of the solvent molecule and the fourth donor number of the lithium salt anion, it is judged whether the to-be-tested molecule supports coordination with the lithium ion.

[0096] Specifically, first, according to the first donor number of the to-be-tested molecule, the third donor number of the solvent molecule and the fourth donor number of the lithium salt anion, it is judged whether the to-be-tested molecule can coordinate with the lithium ion in the solution to obtain electrons and produce a lithium salt. If it is determined that coordination is supported, step S1022 is entered; if it is determined that coordination is not supported, step S1023 is entered.

[0097] S1022, in the case that it is determined that the to-be-tested molecule supports coordination with the lithium ion, it is determined that the type of the first reduction product produced by coordination of the to-be-tested molecule and the lithium ion is the first type.

[0098] Specifically, if it is determined that the to-be-tested molecule can coordinate with the lithium ion to produce a lithium salt, the type of the first reduction product produced by coordination of the to-be-tested molecule and the lithium ion can be determined as the first type, which is used to represent that the produced reduction product is a lithium salt, and the solubility of the lithium salt can be tested according to the solubility test method corresponding to the lithium salt.

[0099] S1023, in the case that it is determined that the to-be-tested molecule does not support coordination with the lithium ion, according to the second donor number of the target anion and the fourth donor number, it is judged whether the target anion supports coordination with the lithium ion.

[0100] Specifically, if it is determined that the to-be-tested molecule cannot coordinate with the lithium ion, it is considered that the to-be-tested molecule will gain an electron to form the target anion, and therefore, whether the target anion supports coordination with the lithium ion to generate a lithium salt can be determined at the anion level according to the second donor number of the target anion and the fourth donor number of the lithium salt anion in the solution. If it is determined that coordination is supported, step S1024 is entered; if it is determined that coordination is not supported, step S1025 is entered.

[0101] In step S1024, if it is determined that the target anion supports coordination with the lithium ion, it is determined that the type to which the second reduction product generated by the target anion belongs is the first type.

[0102] Specifically, if it is determined that the target anion supports coordination with the lithium ion to generate a lithium salt, it is determined that the type to which the second reduction product generated by the target anion belongs is the first type, which is used to represent that the generated reduction product is a lithium salt, and the solubility of the lithium salt can be tested according to the solubility test method corresponding to the lithium salt in the subsequent process.

[0103] In step S1025, if it is determined that the target anion does not support coordination with the lithium ion, it is determined that the type to which the second reduction product generated by the target anion belongs is the second type.

[0104] Specifically, if it is determined that the target anion does not support coordination with the lithium ion, it is considered that the to-be-tested molecule can exist in the form of the target anion in the target solution, and at this time, it can be determined that the type to which the second reduction product generated by the target anion belongs is the second type, which is used to represent that the generated reduction product is in the form of the target anion, and the solubility of the anion can be tested according to the solubility test method corresponding to the anion in the subsequent process.

[0105] In step S1026, the second solubility of the reduction product in the target solution is determined according to the test method corresponding to the type to which the reduction product belongs.

[0106] Specifically, according to the above determination that the type to which the reduction product belongs is the first type or the second type, the second solubility of the reduction product can be calculated by using the corresponding test method.

[0107] In the embodiments of the present application, a specific implementation of determining the second solubility of the reduction product in the target solution is provided. Specifically, first, according to the donor number of the to-be-tested molecule, the donor number of the solvent molecule in the target solution and the donor number of the lithium salt anion, it is judged whether the to-be-tested molecule supports coordination with the lithium ion in the solution to produce a lithium salt; if it supports coordination, it is considered that the to-be-tested molecule can coordinate with the lithium ion to obtain electrons to produce a lithium salt as the reduction product, at this time, the reduction product is divided into a first type, and a corresponding test method is used to calculate the solubility of the reduction product; if it does not support coordination, since the LUMO energy level of the to-be-tested molecule is usually very low, it is easy to reduce electrons to form the form of the target anion, at this time, according to the donor number of the target anion and the donor number of the lithium salt anion in the solution, it can be predicted whether the target anion supports coordination with the lithium ion to produce a lithium salt, if it supports coordination, it is divided into the first type, and if it does not support coordination, it is divided into the second type, so as to facilitate the use of a corresponding test method to calculate the solubility of the reduction product.

[0108] In some embodiments, a specific implementation of judging whether the to-be-tested molecule supports coordination with the lithium ion according to the donor number is provided. The above step S1021 can specifically include the following several judgment cases.

[0109] Case 1: in the case where the first donor number is less than the third donor number, it is judged that the to-be-tested molecule does not support coordination with the lithium ion.

[0110] The following assumes that the to-be-tested molecule is an organic molecule (denoted as A), the first donor number is DN(A), the second donor number is DN(A - ), the third donor number is DN(DME), and the fourth donor number is DN(TFSI - ).

[0111] For example, if DN(A) < DN(DME), it is considered that the coordination ability of the to-be-tested molecule with the lithium ion (Li + ) is less than that of the solvent molecule DME, at this time, it is judged that the to-be-tested molecule A does not support coordination with the lithium ion.

[0112] Case 2: in the case where the first donor number is less than the fourth donor number, it is judged that the to-be-tested molecule does not support coordination with the lithium ion.

[0113] For example, if DN(A) < DN(TFSI - ), it is considered that the coordination ability of the to-be-tested molecule with the lithium ion is less than that of the lithium salt anion TFSI - , at this time, it is judged that the to-be-tested molecule A does not support coordination with the lithium ion.

[0114] Case 3: in the case that the first donor number is less than the third donor number and less than the fourth donor number, it is determined that the test molecule does not support coordination with the lithium ion.

[0115] For example, if DN(A) < DN(DME) and DN(A) < DN(TFSI - ), it is considered that the ability of the test molecule to coordinate with the lithium ion is less than both the solvent molecule DME and the lithium salt anion TFSI - At this time, it is determined that the test molecule A does not support coordination with the lithium ion.

[0116] Case 4: in the case that the first donor number is greater than or equal to the third donor number and greater than or equal to the fourth donor number, it is determined that the test molecule supports coordination with the lithium ion.

[0117] For example, if DN(A) ≥ DN(DME) and DN(A) ≥ DN(TFSI - ), it is considered that the ability of the test molecule to coordinate with the lithium ion is greater than or equal to both the solvent molecule DME and the lithium salt anion TFSI - At this time, it is determined that the test molecule A supports coordination with the lithium ion Li + , producing a lithium salt LiA.

[0118] In the embodiments of the present application, a specific implementation mode for determining whether a test molecule supports coordination with a lithium ion according to a donor number is provided. Specifically, the first donor number of the test molecule is compared with the third donor number of the solvent molecule and the fourth donor number of the lithium salt anion in the target solution. If the first donor number is less than at least one of the third donor number and the fourth donor number, it indicates that the ability of the test molecule to coordinate with the lithium ion is less than that of the solvent molecule and / or the lithium salt anion. At this time, it is considered that the test molecule does not support coordination with the lithium ion in the target solution. If the first donor number is greater than or equal to both the third donor number and the fourth donor number, it indicates that the ability of the test molecule to coordinate with the lithium ion is greater than or equal to that of the solvent molecule and the lithium salt anion. At this time, it is considered that the test molecule will coordinate with the lithium ion in the target solution to produce a lithium salt.

[0119] In some embodiments, a specific implementation mode for testing the second solubility of the reduction product in the target solution according to different types is provided. The above step S1023 can specifically include the following determination cases:

[0120] Case 1: in the case that the second donor number is greater than or equal to the fourth donor number, it is determined that the target anion supports coordination with the lithium ion.

[0121] For example, if DN(A - ) ≥ DN(TFSI -the target anion A - the ability to coordinate with lithium ions is greater than or equal to the lithium salt anion TFSI - can snatch Li + coordinate, at which point it is determined that the target anion A - supports coordination with lithium ions Li + and generates lithium salt LiA.

[0122] Case 2: In the case where the second donor number is less than the fourth donor number, it is determined that the target anion does not support coordination with the lithium ion.

[0123] Exemplarily, if DN(A - ) < DN(TFSI - ), it is considered that the target anion A - has the ability to coordinate with lithium ions less than the lithium salt anion TFSI - , at which point it is determined that the target anion A - does not support coordination with lithium ions Li + .

[0124] In the embodiments of the present application, a specific implementation mode is provided for determining whether the target anion supports coordination with lithium ions according to the donor number. For anions, first compare the second donor number of the target anion with the fourth donor number of the lithium salt anion in the target solution, if the second donor number is greater than or equal to the fourth donor number, it indicates that the ability of the target anion to coordinate with lithium ions is greater than or equal to the lithium salt anion, at which point it is considered that the target anion will snatch lithium ions for coordination and generate lithium salt in the target solution; if the second donor number is less than the fourth donor number, it indicates that the ability of the target anion to coordinate with lithium ions is less than the lithium salt anion, at which point in the target solution, the lithium salt anion will successfully coordinate with lithium ions, and the target anion does not support coordination with lithium ions.

[0125] In some embodiments, a specific implementation mode is provided for testing the second solubility of the reduction product in the target solution according to different types. The above step S1026 can specifically include the following determination cases:

[0126] Case 1: In the case where the type to which the reduction product belongs is the first type, calculate the LogP data of the reduction product in the target solution as the second solubility; wherein the LogP data represents the logarithmic value of the partition coefficient ratio of the reduction product in n-octanol and water.

[0127] Specifically, if the type to which the reduction product belongs is the first type, it is considered that the molecule to be tested will participate in the coordination of Li+ and form an organic lithium salt molecule, at which point the LogP data of the reduction product in the target solution is calculated as the second solubility.

[0128] It should be noted that the LogP data can also be referred to as the oil-water partition coefficient, representing the logarithmic value of the partition coefficient ratio of a substance in n-octanol (oil) and water, reflecting the distribution of the substance in oil and water phases; the greater the LogP value, the more lipophilic the substance, and vice versa, the smaller the LogP value, the more hydrophilic the substance, that is, the better the water solubility.

[0129] Case 2: In the case where the type to which the reduction product belongs is the second type, the second solubility of the target anion in the target solution is tested by the solubility test model.

[0130] Specifically, if the type to which the reduction product belongs is the second type, it is considered that the molecule to be tested does not participate in the coordination of Li+ and form an organic lithium salt molecule, at which time the second solubility of the target anion in the target solution can be tested by the solubility test model.

[0131] It should be noted that the above solubility test model is generally applicable to the case of testing the solubility of a single molecule (for example, A) or a single ion (for example, A - ) solubility, and the lithium salt is a compound, so the present application can be characterized by calculating the LogP data to represent the solubility.

[0132] In the embodiments of the present application, a specific implementation mode of testing the second solubility of the reduction product in the target solution according to different types is provided. If the reduction product belongs to the first type, it is considered that the reduction product exists in the target solution in the form of a lithium salt, at which time the LogP data of the reduction product in the target solution is calculated as the second solubility; if the reduction product belongs to the second type, it is considered that the reduction product exists in the target solution in the form of a target anion, at which time the solubility of the target anion can be tested by the trained solubility test model as the second solubility.

[0133] In some embodiments, a specific implementation mode of obtaining a solubility test model is provided. Figure 3 is a flowchart of a full-life-cycle molecular solubility test method according to the embodiments of the present application, as shown in Figure 3 Before using the solubility test model to test the solubility, the method further includes steps S301-S302:

[0134] Step S301: Obtain experimental data of water system solubility as a training data set;

[0135] The water system solubility represents the solubility of a substance in water.

[0136] Step S302: Train a pre-set candidate model by using the training data set, and use the trained candidate model as the solubility test model.

[0137] Specifically, through correlation calculation and experiments, the DN value size regularity of common insoluble solvents can be obtained: water (H2O) > dimethyl sulfoxide (DMSO) > DME > ethyl acetate (EA) > propylene carbonate (PC).

[0138] It can be seen that among common insoluble solvents, the DN value of water is the largest, and when water is used as a solvent, enough soluble reactants can be covered, so the present application can establish a machine learning prediction model for predicting the solubility of reactants by using the existing experimental data of water-based solubility, that is, a solubility test model is trained, and the solubility range determined by experiments can be used as a screening dimension (> 8 mg / 100 mL 水 ), to help the screening of reactant solubility.

[0139] In the embodiments of the present application, since the DN value of water is the largest among the related solvents, when water is used as a solvent, enough soluble reactants can be covered, so the model can be trained using the experimental data of water-based solubility to preliminarily screen molecules with solubility meeting certain conditions, thereby avoiding missing screening.

[0140] In some embodiments, Figure 4 is a fourth flowchart of a full-life-cycle molecular solubility test method according to an embodiment of the present application, as shown in Figure 4 , wherein Figure 4 is a fifth flowchart of a full-life-cycle molecular solubility test method according to an embodiment of the present application, as shown in Figure 1 Taking the corresponding embodiments as examples, after step S102, the method further includes step S103:

[0141] Step S103: screening molecules with the first solubility greater than a first value and the second solubility greater than a second value as target molecules.

[0142] It should be noted that when the first solubility is greater than the first value, the tested molecule is considered to be soluble, and when the second solubility is greater than the second value, the corresponding reduced product of the tested molecule is considered to be soluble, wherein the first value and the second value can be set according to actual conditions, and the present application does not limit this.

[0143] In some embodiments, molecules with the first solubility within a first solubility range and the second solubility within a second solubility range can be screened as target molecules, wherein the first solubility range and the second solubility range can be set according to actual conditions, and the present application does not limit this.

[0144] In other embodiments, the judgment of whether the reduced product is soluble can be divided into the following two cases:

[0145] In some embodiments, the first solubility is greater than the first value, and the second solubility is greater than the second value, and the tested molecule is considered to be soluble, and the corresponding reduced product of the tested molecule is considered to be soluble. In other embodiments, the first solubility is greater than the first value, and the second solubility is less than the second value, and the tested molecule is considered to be soluble, and the corresponding reduced product of the tested molecule is considered to be insoluble.1) If the reduced product belongs to the first type, and the reduced product is characterized as existing in the form of lithium salt, the LogP data of the generated lithium salt can be calculated as the second solubility, and if it is determined that the LogP data of the generated lithium salt is similar to the LogP data of the solvent molecules (such as DME) in the target solution, for example, the difference between the two is less than a preset value (such as Δ (LogP) < 0.5), it can be considered that the reduced product is soluble in the target solution.

[0146] 2) If the reduced product belongs to the second type, and the reduced product is characterized as existing in the form of target anion, the second solubility of the target anion can be predicted by the solubility test model, and the second solubility can also be characterized in the form of LogP data, and if it is determined that the LogP data corresponding to the target anion is similar to the LogP data of the solvent molecules (such as DME) in the target solution, for example, the difference between the two is less than a preset value (such as Δ (LogP) < 0.5), it can be considered that the reduced product is soluble in the target solution.

[0147] In the embodiments of the present application, after the first solubility of the to-be-tested molecule and the second solubility of the reduced product are calculated, the molecules whose first solubility is greater than the first value and whose second solubility is greater than the second value are screened out, that is, the molecules whose solubility is large are screened out as target molecules, so as to further screen out the organic positive electrode molecules capable of exerting the theoretical capacity of the intrinsic molecules.

[0148] The following illustrates the full-life-cycle molecular solubility test method provided by the present application.

[0149] The embodiments of the present application provide a full-life-cycle molecular solubility test method for calculating the solubility of organic molecules and their reduced products, screening out organic molecules in the full-life-cycle liquid phase, and assisting in screening the organic positive electrode molecules capable of exerting the theoretical capacity of the intrinsic molecules.

[0150] Specifically, the solubilization process of solute in solvent is analyzed first, a physical model of solubility is established, a physical parameter for evaluating the solubilization degree is decomposed, the rationality of the method for calculating the solubility of the reactant (i.e. the above-mentioned to-be-tested molecule) is quickly verified in combination with experiments, then the solubilization type of the reduced product is judged through theoretical logical deduction, and the solubility of the reduced product is calculated according to different calculation methods according to different types of reduced products. After determining the screening dimension and screening range, combined with the machine learning method, the solubility test model is established through data driving (experiments or literature), the main factors affecting the solubility are obtained based on the data, the screening dimension is increased, and the rapid screening of new materials is facilitated. According to the related solute solubility theory, the physical image of the solubilization process of the solute in the liquid phase, the solubilization equilibrium condition, and the main factors affecting the solubilization equilibrium are clarified, and the screening dimension is established in combination with the induction experiment. The method proposed in the embodiments of the present application can not only realize the accurate prediction of the solubility parameters of existing substances, but also can predict the solubility of new solutes and their reduced products.

[0151] Figure 5 is a fifth flowchart of a full-life-cycle molecular solubility test method according to an embodiment of the present application, assuming that the to-be-tested molecule is an organic molecule (denoted as A), the first donor number is DN(A), the second donor number is DN(A - ), the third donor number is DN(DME), and the fourth donor number is DN(TFSI - ). The process of the method is described as shown in Figure 5 , which includes steps S501-S508:

[0152] In step S501, the first solubility of the organic molecule A is tested by the solubility test model, and it is judged whether A is soluble or not. If yes, step S502 is entered; if no, step S508 is entered.

[0153] In step S502, it is judged whether DN(A) is less than DN(DME) or DN(TFSI - ). If yes, step S503 is entered; if no, step S504 is entered.

[0154] In step S503, it is determined that A itself is reduced to form A - , and it is judged whether DN(A - ) is less than DN(TFSI - ). If yes, step S505 is entered; if no, step S506 is entered.

[0155] In step S504, it is determined that A is coordinated with Li + to produce lithium salt LiA, the LogP data of LiA is calculated, and it is judged whether LiA is soluble or not. If yes, step S507 is entered; if no, step S508 is entered.

[0156] Step S505, determining A - In solution in the form of anions, test A - The second solubility of A - , and determine whether A

[0157] Step S506, determining A - Coordinate with Li + to produce lithium salt LiA, calculate the LogP data of LiA and determine whether LiA is soluble, if yes, go to step S507; if no, go to step S508;

[0158] Step S507, screen A as a target molecule.

[0159] Step S508, end.

[0160] Figure 6 is a flowchart of a full life cycle molecular solubility test method according to an embodiment of the present application, as shown, the full life cycle molecular solubility test method is divided into the following two parts: Figure 6

[0161] 1) solubility of reactants (i.e. the above-mentioned molecules to be tested);

[0162] Because the DN value of water is the largest, when water is used as a solvent, it can cover enough soluble reactants. The present application establishes a machine learning prediction model for predicting the solubility of reactants by using existing experimental data of water-based solubility, and uses the experimentally determined solubility range as a screening dimension (>8mg / 100mL water) to assist the screening of the solubility of reactants.

[0163] 2) solubility of reduction products;

[0164] The organic molecule (denoted as A) as a reactant gets an electron to form an organic anion (denoted as A - ).

[0165] When the DN value of A - is greater than the DN value of the lithium salt anion (for example, FSI - / PF6 - ), (for example, DN>10kcal / mol), the organic anion A - is more likely to coordinate with Li + ​The organic lithium salt molecule (denoted as LiA) is formed, and at this time, the solubility of LiA in the solvent (for example, DME) is the solubility of the organic reduction product in the electrolyte (that is, the above-mentioned target solution); wherein the solubility of the organic lithium salt is judged by LogP in the present application, and the larger the LogP value, the more lipophilic the substance is, and vice versa, the more hydrophilic, that is, the better the water solubility. When the LogP of LiA and the solvent DME is similar (that is: Δ (LogP) <0.5), it is considered that the solubility of LiA in the electrolyte is good, that is, soluble.

[0166] When A - The DN value of the lithium salt anion is less than the DN value of the lithium salt anion, and the organic anion A - will not participate in the coordination of Li + and form an organic lithium salt molecule, and the judgment method of solubility is the same as the calculation method of the solubility of the reactant.

[0167] The above describes the full life cycle molecular solubility test method proposed in the embodiments of the present application, and the related devices and electronic equipment are described below.

[0168] Figure 7 is a structural schematic diagram of a full life cycle molecular solubility test device proposed in the embodiments of the present application, as shown in Figure 7 The full life cycle molecular solubility test device 700 includes:

[0169] The test module 701 is configured to test the first solubility of the to-be-tested molecule in the pre-set target solution by using a pre-trained solubility test model; wherein the solubility test model is configured to predict the first solubility of the to-be-tested molecule according to a molecular structure file of the to-be-tested molecule.

[0170] The determination module 702 is configured to determine the second solubility of the reduction product corresponding to the to-be-tested molecule in the target solution according to at least one of the first donor number of the to-be-tested molecule and the second donor number of the target anion corresponding to the to-be-tested molecule, in a case where the first solubility is greater than a first value; wherein the target anion is an anion formed after the to-be-tested molecule obtains an electron.

[0171] In some embodiments, the target solution includes solvent molecules, lithium salt anions and lithium ions; and the determination module 702 is specifically configured to:

[0172] determine whether the to-be-tested molecule supports coordination with the lithium ion according to the first donor number, a third donor number of the solvent molecules and a fourth donor number of the lithium salt anion;

[0173] determining that the first reducing product generated by the target anion is of a second type if it is determined that the target anion does not support coordination with the lithium ion;

[0174] determining that the target anion supports coordination with the lithium ion if it is determined that the target anion does not support coordination with the lithium ion;

[0175] determining that the first reducing product generated by the target anion is of a second type if it is determined that the target anion does not support coordination with the lithium ion;

[0176] determining that the first reducing product generated by the target anion is of a second type if it is determined that the target anion does not support coordination with the lithium ion;

[0177] determining the second solubility of the reducing product in the target solution according to the test method corresponding to the type of the reducing product.

[0178] In some embodiments, the determining module 702 is further specifically configured to:

[0179] determining that the target anion does not support coordination with the lithium ion if the first donor number is less than the third donor number;

[0180] determining that the target anion does not support coordination with the lithium ion if the first donor number is less than the fourth donor number;

[0181] determining that the target anion does not support coordination with the lithium ion if the first donor number is less than the third donor number and less than the fourth donor number;

[0182] determining that the target anion supports coordination with the lithium ion if the first donor number is greater than or equal to the third donor number and greater than or equal to the fourth donor number.

[0183] In some embodiments, the determining module 702 is further specifically configured to:

[0184] determining that the target anion supports coordination with the lithium ion if the second donor number is greater than or equal to the fourth donor number;

[0185] determining that the target anion does not support coordination with the lithium ion if the second donor number is less than the fourth donor number.

[0186] In some embodiments, the determining module 702 is further specifically configured to:

[0187] When the type of the reduction product is the first type, calculating the LogP data of the reduction product in the target solution as the second solubility; wherein the LogP data represents the logarithm of the ratio of the partition coefficients of the reduction product in n-octanol and water;

[0188] In a case where the type of the reduction product is the second type, the second solubility of the target anion in the target solution is tested using the solubility test model.

[0189] In some embodiments, the full life cycle molecular solubility testing device 700 further includes a processing module for:

[0190] Measuring the heat of the product generated when the target substance and SbCl5 undergo coordination reaction as the donor number corresponding to the target substance;

[0191] Wherein, the target substance includes at least one of the following: the molecule to be detected, the solvent molecule, the lithium salt anion and the target anion.

[0192] In some embodiments, the processing module is further configured to:

[0193] Acquire experimental data of water solubility as a training data set; wherein the water solubility represents the solubility of a substance in water;

[0194] The preset candidate model is trained using the training data set, and the trained candidate model is used as the solubility test model.

[0195] In some embodiments, the processing module is further configured to:

[0196] Molecules whose first solubility is greater than a first value and whose second solubility is greater than a second value are screened out as target molecules.

[0197] It should be understood that the full life cycle molecular solubility test device 700 of the embodiments of the present application can be implemented by an application-specific integrated circuit (ASIC) or a programmable logic device (PLD), which can be a complex programmable logical device (CPLD), a field-programmable gate array (FPGA), a generic array logic (GAL), or any combination thereof. The foregoing method can also be implemented by software, and the full life cycle molecular solubility test device 700 and each module thereof can also be a software module.

[0198] The embodiments of the present application also provide a full life cycle molecular solubility test device, comprising a memory and a processor, the memory stores a computer program, and the processor implements the foregoing full life cycle molecular solubility test method when executing the computer program.

[0199] The foregoing embodiments can be implemented by software, hardware, firmware, or any combination thereof, in whole or in part. When implemented by software, the foregoing embodiments can be implemented in the form of a computer program product in whole or in part. The computer program product includes one or more computer instructions. When the computer program instructions are loaded or executed on a computer, the foregoing processes or functions are generated in whole or in part. The computer can be a general-purpose computer, a special-purpose computer, a computer network, or other programmable devices. The computer instructions can be stored in a computer-readable storage medium or transmitted from one computer-readable storage medium to another, for example, the computer instructions can be transmitted from one website, computer, server, or data center to another website, computer, server, or data center through a wired (such as coaxial cable, optical fiber, digital subscriber line (DSL)) or wireless (such as infrared, wireless, microwave, etc.) manner. The computer-readable storage medium can be any available medium that can be accessed by a computer or a data storage device such as a server, data center, etc. containing one or more available medium collections. The available medium can be a magnetic medium (such as a floppy disk, a hard disk, a magnetic tape), an optical medium (such as a DVD), or a semiconductor medium. The semiconductor medium can be a solid state drive (SSD).

[0200] The present application provides a computer readable storage medium having stored thereon computer readable program instructions (i.e., a computer program) for performing the full life cycle molecular solubility test method in the above embodiments.

[0201] The computer readable storage medium provided by the present application may, for example, be a U disk, but is not limited to an electrical, magnetic, optical, electromagnetic, infrared system, system or device, or any combination of the above. More specific examples of the computer readable storage medium can include, but are not limited to, an electrical connection with one or more conductive wires, a portable computer disk, a hard disk, a random access memory (RAM), a read-only memory (ROM), an erasable programmable read-only memory (EPROM or flash memory), an optical fiber, a portable compact disk read-only memory (CD-ROM), an optical storage device, a magnetic storage device, or any suitable combination of the above. In the present embodiment, the computer readable storage medium can be any tangible medium containing or storing a program that can be used by or in conjunction with an instruction execution system, system or device. The program code contained on the computer readable storage medium can be transmitted by any suitable medium, including but not limited to electrical wires, optical cables, RF (Radio Frequency), etc., or any suitable combination of the above.

[0202] The above computer readable storage medium can be included in the full life cycle molecular solubility test device; or can exist separately and not be assembled into the full life cycle molecular solubility test device.

[0203] The above computer readable storage medium carries one or more programs, which, when executed by the full life cycle molecular solubility test device, cause the full life cycle molecular solubility test device to perform the following steps:

[0204] The first solubility of the to-be-tested molecule in the pre-set target solution is tested by a pre-trained solubility test model; wherein the solubility test model is used to predict the first solubility of the to-be-tested molecule according to a molecular structure file of the to-be-tested molecule;

[0205] In the case that the first solubility is greater than the first value, a second solubility of the reduction product corresponding to the to-be-tested molecule in the target solution is determined according to at least one of a first donor number of the to-be-tested molecule and a second donor number of a target anion corresponding to the to-be-tested molecule, wherein the target anion is an anion formed after the to-be-tested molecule obtains an electron.

[0206] Computer program code for carrying out operations of the present application can be written in any combination of one or more programming languages, including an object oriented programming language such as Java, Smalltalk, C++ or the like and conventional procedural programming languages, such as the "C" programming language or similar programming languages. The program code can execute entirely on the user's computer, partly on the user's computer, as a stand-alone software package, partly on the user's computer and partly on a remote computer or entirely on the remote computer or server. In the latter scenario, the remote computer can be connected to the user's computer through any type of network, including a local area network (LAN) or a wide area network (WAN), or the connection can be made to an external computer (for example, through the Internet using an Internet Service Provider).

[0207] The flow diagrams and the block diagrams in the drawings are illustrations of architectures, functionalities, and operations of possible implementations of apparatuses, methods, and computer program products according to various embodiments disclosed in this application. In this regard, each block in the flow diagrams or block diagrams can represent a module, a procedure, or a part of code, which comprises one or more executable instructions for implementing the specified logical functions. It should also be noted that in some alternative implementations, the functions noted in the blocks can occur in a different order than that noted in the figures. For example, two blocks noted in succession can in fact be executed substantially concurrently or in the opposite order, depending on the functionality involved. It is also noted that each block in the block diagrams and / or flow diagrams, and combinations of blocks in the block diagrams and / or flow diagrams, can be implemented by dedicated hardware-based systems that perform the specified functions or operations, or can be implemented by a combination of dedicated hardware and computer instructions.

[0208] The modules involved in the embodiments of the present application can be implemented in a software manner or in a hardware manner. In some cases, the name of the module does not constitute a limitation on the module itself.

[0209] The readable storage medium provided by the present application is a computer readable storage medium, which stores computer readable program instructions (i.e., a computer program) for executing the above-mentioned full life cycle molecular solubility test method, and can solve the technical problem that it is difficult to test the full life cycle solubility of a molecule. Compared with the related art, the computer readable storage medium provided by the present application has the same beneficial effects as the full life cycle molecular solubility test method provided by the above-mentioned embodiments, and will not be described here.

[0210] The present application also provides a computer program product comprising a computer program, which, when executed by a processor, implements the steps of the full life cycle molecular solubility test method as described above.

[0211] The computer program product provided by the present application can solve the technical problems of low overall work efficiency and low satisfaction of testers. Compared with the related art, the computer program product provided by the present application has the same beneficial effects as the full life cycle molecular solubility test method provided by the above-mentioned embodiments, and will not be described here.

[0212] The above-mentioned embodiments are only used to illustrate the technical solutions of the present application, but not to limit them; although the present application has been described in detail with reference to the foregoing embodiments, those skilled in the art should understand that they can still modify the technical solutions recorded in the foregoing embodiments, or make equivalent replacements for some technical features; and these modifications or replacements do not make the essence of the corresponding technical solutions deviate from the spirit and scope of the technical solutions of the embodiments of the present application, and should be included in the protection scope of the present application.

Claims

1. A full life cycle molecular solubility test method, characterized in that: The method comprises: Testing the first solubility of the molecule to be tested in a preset target solution using a pre-trained solubility testing model; wherein the solubility testing model is used to predict the first solubility of the molecule to be tested based on the molecular structure file of the molecule to be tested; When the first solubility is greater than a first value, the second solubility of the reduction product corresponding to the molecule to be measured in the target solution is determined based on at least one of the first donor number of the molecule to be measured and the second donor number of the target anion corresponding to the molecule to be measured; wherein the target anion is an anion formed after the molecule to be measured gains electrons.

2. The method according to claim 1, characterized in that The target solution includes solvent molecules, lithium salt anions and lithium ions; The determining, based on at least one of the first number of donors of the molecule to be measured and the second number of donors of the target anion corresponding to the molecule to be measured, a second solubility of the reduction product corresponding to the molecule to be measured in the target solution comprises: Determining whether the molecule to be tested supports coordination with the lithium ion according to the first donor number, the third donor number of the solvent molecule, and the fourth donor number of the lithium salt anion; In the case where it is determined that the molecule to be tested supports coordination with the lithium ion, determining that the type of the first reduction product generated by the coordination between the molecule to be tested and the lithium ion belongs to the first type; In the case where it is determined that the molecule to be tested does not support coordination with the lithium ion, judging whether the target anion supports coordination with the lithium ion according to the second donor number and the fourth donor number of the target anion; In the case where it is determined that the target anion supports coordination with the lithium ion, determining that the type of the second reduction product generated by the target anion is the first type; When it is determined that the target anion does not support coordination with the lithium ion, determining that the type of the second reduction product generated by the target anion is the second type; The second solubility of the reduction product in the target solution is determined according to a test method corresponding to the type of the reduction product.

3. The method according to claim 2, characterized in that The determining whether the molecule to be tested supports coordination with the lithium ion according to the first donor number, the third donor number of the solvent molecule, and the fourth donor number of the lithium salt anion includes: When the number of the first donors is less than the third number of the donors, determining that the molecule to be tested does not support coordination with the lithium ion; When the number of the first donors is less than the fourth donor number, determining that the molecule to be tested does not support coordination with the lithium ion; When the first donor number is less than the third donor number and less than the fourth donor number, determining that the molecule to be tested does not support coordination with the lithium ion; When the first donor number is greater than or equal to the third donor number and greater than or equal to the fourth donor number, it is determined that the molecule to be tested supports coordination with the lithium ion.

4. The method according to claim 2 or 3, characterized in that The determining, based on the second donor number and the fourth donor number of the target anion, whether the target anion supports coordination with the lithium ion includes: When the second donor number is greater than or equal to the fourth donor number, determining that the target anion supports coordination with the lithium ion; When the second donor number is smaller than the fourth donor number, it is determined that the target anion does not support coordination with the lithium ion.

5. The method according to claim 4, characterized in that The determining the second solubility of the reduction product in the target solution according to the test method corresponding to the type of the reduction product includes: When the type of the reduction product is the first type, calculating the LogP data of the reduction product in the target solution as the second solubility; wherein the LogP data represents the logarithm of the ratio of the partition coefficients of the reduction product in n-octanol and water; In a case where the type of the reduction product is the second type, the second solubility of the target anion in the target solution is tested using the solubility test model.

6. The method according to any one of claims 1 to 3, characterized in that The method further comprises: Measuring the heat of the product generated when the target substance and SbCl5 undergo coordination reaction as the donor number corresponding to the target substance; Wherein, the target substance includes at least one of the following: the molecule to be detected, the solvent molecule, the lithium salt anion and the target anion.

7. The method according to any one of claims 1 to 3, characterized in that Before testing the first solubility of the molecule to be tested in a preset target solution using the pre-trained solubility test model, the method further includes: Acquire experimental data of water solubility as a training data set; wherein the water solubility represents the solubility of a substance in water; The preset candidate model is trained using the training data set, and the trained candidate model is used as the solubility test model.

8. The method according to any one of claims 1 to 3, characterized in that After determining the second solubility of the reduction product corresponding to the molecule to be measured in the target solution based on at least one of the first number of donors of the molecule to be measured and the second number of donors of the target anion corresponding to the molecule to be measured, the method further includes: Molecules whose first solubility is greater than a first value and whose second solubility is greater than a second value are screened out as target molecules.

9. A full life cycle molecular solubility testing device, characterized in that: include: A testing module, configured to test a first solubility of a test molecule in a preset target solution using a pre-trained solubility testing model; wherein the solubility testing model is configured to predict the first solubility of the test molecule based on a molecular structure file of the test molecule; A determination module is used to determine the second solubility of the reduction product corresponding to the molecule to be measured in the target solution based on at least one of the first donor number of the molecule to be measured and the second donor number of the target anion corresponding to the molecule to be measured when the first solubility is greater than a first value; wherein the target anion is the anion formed after the molecule to be measured gains electrons.

10. A full life cycle molecular solubility testing device, characterized in that: include: A memory and a processor, wherein the memory stores a computer program, and when the processor executes the computer program, the full life cycle molecular solubility testing method according to any one of claims 1 to 8 is implemented.

11. A computer-readable storage medium, characterized in that The computer-readable storage medium stores computer instructions, and when the computer instructions are executed on a computer, the computer is enabled to perform the full-life cycle molecular solubility testing method according to any one of claims 1 to 8.

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