Screening method and device of antioxidant, electronic equipment and computer readable storage medium

Abstract

The invention provides an antioxidant screening method and device, electronic equipment and a computer readable storage medium, and relates to the field of high polymer materials, the screening method comprises the following steps: obtaining molecular structures and antioxidant evaluation parameters of a plurality of candidate first antioxidants, the antioxidant evaluation parameters comprising Gibbs free energy barriers and reaction rate constants; based on the molecular structure and the anti-oxidation evaluation parameters of each first antioxidant, evaluating each first antioxidant by using a pre-trained antioxidant evaluation model to obtain the anti-oxidation evaluation performance of each first antioxidant, the input of the antioxidant evaluation model including the molecular structure and the anti-oxidation evaluation parameters, the output of the antioxidant evaluation model comprises antioxidant evaluation performance; and based on the antioxidant evaluation performance of each first antioxidant, selecting a target antioxidant meeting a target performance requirement from the plurality of candidate first antioxidants. The screening efficiency and accuracy of the antioxidant can be improved.

Description

Technical Field

[0001] This application relates to the field of polymer materials technology, and in particular to a method, apparatus, electronic device and computer-readable storage medium for screening antioxidants. Background Technology

[0002] Silicone rubber, as an important branch of polymer materials, occupies a key position in electronic packaging, aerospace, and power equipment due to its excellent high and low temperature resistance (-60~250℃), electrical insulation, and chemical inertness. Its main chain consists of alternating Si-O bonds, with methyl or other organic groups as side chains. This structure endows the material with flexibility but also introduces aging sensitivity. Existing research indicates that the aging process of silicone rubber can be divided into three stages: methyl oxidation, siloxane chain breakage, and cross-linking structure reorganization. In high-temperature or strong ultraviolet oxygen environments, free radical chain reactions trigger the breakage of Si-CH3 and CH bonds, and methyl oxidation generates Si-OH groups. Subsequent Si-O-Si bond formation leads to increased cross-linking density, surface hardening, and deterioration of mechanical properties. During the development of Si-OH groups from methyl oxidation, SiCH2OO· free radicals are generated. These free radicals can abstract hydrogen from Si-CH3 groups, leading to the formation of Si-CH2·, which then reacts with oxygen, accelerating oxidative degradation. To address this issue, academia and industry have been conducting research on material modification, using antioxidants as free radical scavengers to terminate free radical chain reactions.

[0003] Currently, the screening of silicone rubber antioxidants is still dominated by traditional experimental trial and error methods. This requires synthesizing a large number of candidate substances and testing their antioxidant properties one by one. This process is not only time-consuming and costly, but also makes it difficult to systematically predict the correlation between molecular structure and antioxidant activity. Summary of the Invention

[0004] In view of this, this application provides a method, apparatus, electronic device, and computer-readable storage medium for screening antioxidants, which can improve the screening efficiency of antioxidants.

[0005] In a first aspect, embodiments of this application provide a method for screening antioxidants. The screening method includes: obtaining the molecular structure and antioxidant evaluation parameters of a plurality of candidate first antioxidants, wherein the antioxidant evaluation parameters include the Gibbs free energy barrier and the reaction rate constant; evaluating each first antioxidant using a pre-trained antioxidant evaluation model based on the molecular structure and antioxidant evaluation parameters of each of the plurality of candidate first antioxidants to obtain the antioxidant evaluation performance of each first antioxidant, wherein the input of the antioxidant evaluation model includes the molecular structure and the antioxidant evaluation parameters, and the output of the antioxidant evaluation model includes the antioxidant evaluation performance; and selecting a target antioxidant that meets the target performance requirements from the plurality of candidate first antioxidants based on the antioxidant evaluation performance of each first antioxidant.

[0006] Compared with related technologies, the embodiments of this application have at least the following advantages: by pre-constructing an antioxidant evaluation model, the correlation between molecular structure and antioxidant activity can be systematically predicted; by obtaining the molecular structure, Gibbs free energy barrier and reaction rate constant of each candidate antioxidant, the performance of antioxidants can be comprehensively evaluated based on their electronic properties, thermodynamic tendency and kinetic efficiency; by inputting the molecular structure, Gibbs free energy barrier and reaction rate constant of each candidate antioxidant into the antioxidant evaluation model, the antioxidant evaluation performance of each candidate antioxidant can be quickly obtained, thereby improving the screening efficiency and accuracy of antioxidants.

[0007] In some possible embodiments, the training steps of the antioxidant evaluation model include: obtaining the molecular structures of a plurality of preset second antioxidants; performing geometric optimization on the molecular structure of each of the plurality of second antioxidants based on preset optimization rules to obtain a first molecular structure of each second antioxidant, wherein the plurality of second antioxidants include multiple types of antioxidants; performing a transition state structure search on the first molecular structure to obtain a transition state molecular structure of each second antioxidant; performing thermodynamic and kinetic calculations based on the transition state molecular structure to determine the antioxidant evaluation parameters of each second antioxidant; and training the antioxidant evaluation model based on the molecular structure and the antioxidant evaluation parameters of each second antioxidant.

[0008] In some possible embodiments, before evaluating each first antioxidant using a pre-trained antioxidant evaluation model, the screening method further includes: geometrically optimizing the molecular structure of each first antioxidant based on the preset optimization rules to obtain a second molecular structure for each first antioxidant; determining the HOMO-LUMO energy level difference of the second molecular structure; and eliminating first antioxidants whose HOMO-LUMO energy level difference does not meet the preset energy level difference threshold.

[0009] In some possible embodiments, the screening method further includes: calculating a first HOMO energy level of the first molecular structure; determining the scavenging rate of each second antioxidant based on the free radical scavenging test results of each second antioxidant; establishing a mapping relationship between the first HOMO energy level and the scavenging rate; and before evaluating each first antioxidant using a pre-trained antioxidant evaluation model, the screening method further includes: geometrically optimizing the molecular structure of each first antioxidant based on the preset optimization rules to obtain a second molecular structure of each first antioxidant; calculating a second HOMO energy level of the second molecular structure; determining the scavenging rate of each first antioxidant based on the mapping relationship and the second HOMO energy level; and eliminating first antioxidants that do not meet a preset scavenging rate threshold based on the scavenging rate of each first antioxidant.

[0010] In some possible embodiments, the value of the Gibbs free energy barrier is negatively correlated with the antioxidant performance of the antioxidant, and the value of the reaction rate constant is positively correlated with the antioxidant performance of the antioxidant.

[0011] In some possible embodiments, after selecting a target antioxidant that meets the target performance requirements from the plurality of candidate first antioxidants, the screening method further includes: determining the Gibbs free energy barrier and reaction rate constant of the target antioxidant; and determining whether the target antioxidant meets the target performance requirements based on the Gibbs free energy barrier and reaction rate constant, wherein the target antioxidant that does not meet the target performance requirements is used as a training update sample for the antioxidant evaluation model.

[0012] In some possible embodiments, the Gibbs free energy barrier is determined based on the following formula: , Where ΔG is the Gibbs free energy barrier, G TS For the Gibbs free energy of the transition state, G reactant The Gibbs free energy of the reactants; The reaction rate constant is determined based on the following formula: , Wherein, K is the reaction rate constant, A is the pre-exponential factor, R is the gas constant, T is the absolute temperature, and Ea is the activation energy.

[0013] Secondly, embodiments of this application also provide an antioxidant screening device, the screening device comprising: an acquisition module, configured to acquire the molecular structure and antioxidant evaluation parameters of a plurality of candidate first antioxidants, the antioxidant evaluation parameters including the Gibbs free energy barrier and the reaction rate constant; an evaluation module, configured to evaluate each of the plurality of candidate first antioxidants using a pre-trained antioxidant evaluation model based on the molecular structure and antioxidant evaluation parameters of each first antioxidant, to obtain the antioxidant evaluation performance of each first antioxidant, the input of the antioxidant evaluation model including the molecular structure and the antioxidant evaluation parameters, the output of the antioxidant evaluation model including the antioxidant evaluation performance; and a selection module, configured to select a target antioxidant that meets the target performance requirements from the plurality of candidate first antioxidants based on the antioxidant evaluation performance of each first antioxidant.

[0014] Thirdly, embodiments of this application also provide an electronic device, which includes a processor and a memory. The memory is used to store instructions, and the processor is used to call the instructions in the memory, causing the electronic device to perform the antioxidant screening method as described in the first aspect.

[0015] Fourthly, embodiments of this application also provide a computer-readable storage medium that stores computer instructions that, when executed on an electronic device, cause the electronic device to perform the antioxidant screening method as described in the first aspect.

[0016] The technical effects achieved by the second and fourth aspects mentioned above are similar to those achieved by the corresponding technical means in the first aspect, and will not be repeated here. Attached Figure Description

[0017] Figure 1 This is a flowchart illustrating the steps of an antioxidant screening method provided in an embodiment of this application.

[0018] Figure 2 This is a schematic diagram of the molecular structure of three hindered phenolic antioxidants provided in an embodiment of this application.

[0019] Figure 3 This is a schematic diagram of the training steps for an antioxidant evaluation model provided in an embodiment of this application.

[0020] Figure 4This is a schematic diagram of a process for preliminary screening of candidate antioxidants according to an embodiment of this application.

[0021] Figure 5 This is a schematic diagram of a process for preliminary screening of candidate antioxidants, provided for another embodiment of this application.

[0022] Figure 6 This is a schematic diagram illustrating the free radical scavenging and geometry optimization of hindered phenolic antioxidants, provided in an embodiment of this application.

[0023] Figure 7 A flowchart illustrating the steps of a method for screening antioxidants provided in another embodiment of this application.

[0024] Figure 8 This is a schematic diagram of the functional modules of an antioxidant screening device provided in an embodiment of this application.

[0025] Figure 9 This is a schematic diagram of the structure of an electronic device provided in an embodiment of this application. Detailed Implementation

[0026] To better understand the above-mentioned objectives, features, and advantages of this application, the application will be described in detail below with reference to the accompanying drawings and specific embodiments. It should be noted that, unless otherwise specified, the embodiments and features described in these embodiments can be combined with each other.

[0027] The following description sets forth many specific details to provide a full understanding of this application. The described embodiments are only some, not all, of the embodiments of this application.

[0028] Unless otherwise defined, all technical and scientific terms used in this application have the same meaning as commonly understood by one of ordinary skill in the art to which this application belongs. The terminology used in this application's specification is for the purpose of describing particular embodiments only and is not intended to be limiting of this application.

[0029] It should be further noted that, in this application, the terms "comprising," "including," or any other variations thereof are intended to cover non-exclusive inclusion, such that a process, method, article, or apparatus that comprises a list of elements includes not only those elements but also other elements not expressly listed, or elements inherent to such a process, method, article, or apparatus. Without further limitation, an element defined by the phrase "comprising one..." does not exclude the presence of other identical elements in the process, method, article, or apparatus that includes that element.

[0030] In this application, "at least one" means one or more, and "more than one" means two or more. "And / or" describes the relationship between related objects, indicating that three relationships can exist. For example, A and / or B can represent: A alone, A and B simultaneously, or B alone, where A and B can be singular or plural. The terms "first," "second," "third," "fourth," etc. (if present) in the specification, claims, and drawings of this application are used to distinguish similar objects, not to describe a specific order or sequence.

[0031] In the embodiments of this application, the terms "exemplary" or "for example" are used to indicate that something is an example, illustration, or description. Any embodiment or design that is described as "exemplary" or "for example" in the embodiments of this application should not be construed as being more preferred or advantageous than other embodiments or design. Specifically, the use of the terms "exemplary" or "for example" is intended to present the relevant concepts in a specific manner.

[0032] Silicone rubber, as an important branch of polymer materials, occupies a key position in fields such as electronic packaging, aerospace, and power equipment due to its excellent high and low temperature resistance (-60~250℃), electrical insulation, and chemical inertness. Its main chain is composed of alternating Si-O bonds, and the side chains are methyl or other organic groups. This structure gives the material flexibility, but also brings aging sensitivity.

[0033] Chain-terminating antioxidants, a class of antioxidants that protect materials by interrupting free radical chain reactions, can be classified into two types based on their mechanism of action: hydrogen donor type (donor) and free radical scavenger type (acceptor). In the high-temperature, strong UV oxidation protection system of silicone rubber, donor-type antioxidants are chosen as the main functional component, primarily based on their core mechanism of rapidly terminating oxidation chain growth by providing active hydrogen atoms. Compared to the selective limitation of acceptor-type antioxidants on specific free radicals, donor-type antioxidants have more universal antioxidant efficacy over a wide temperature range, making them particularly suitable for harsh working environments (high temperature / strong UV) and complex free radical types in silicone rubber applications. Among numerous donor-type antioxidants, hindered phenolic antioxidants stand out due to the synergistic effect of their unique steric hindrance and electron donor characteristics. Their large-volume substituents at the ortho position not only significantly improve molecular stability and reduce high-temperature volatilization losses, but also protect the active sites of the phenolic hydroxyl groups through steric hindrance, thus prolonging the antioxidant effect.

[0034] Currently, the screening of silicone rubber antioxidants still relies primarily on traditional experimental trial-and-error methods. This requires synthesizing a large number of candidate substances and testing their antioxidant properties one by one. This process is not only time-consuming (usually taking months to years) and costly (involving complex synthesis processes and equipment investment), but also makes it difficult to systematically predict the correlation between molecular structure and antioxidant activity. Although quantum chemical calculations have been applied in drug activity prediction, a standardized research paradigm has not yet been formed in the field of silicone rubber antioxidants. It lacks a systematic correlation model with thermodynamic parameters and struggles to cope with the complex environment of multiple free radicals (such as alkyl and peroxy radicals) coexisting at high temperatures. Furthermore, using only a single evaluation index (such as the Gibbs free energy barrier ΔG) can only partially reflect thermodynamic spontaneity and cannot quantify the kinetic rate constant of the reaction between antioxidants and free radicals. This may result in screening results that fail to simultaneously consider long-term stability and instantaneous reaction efficiency. To address the above technical problems, this application proposes a method for screening antioxidants. Figure 1 This is a schematic flowchart illustrating a method for screening antioxidants provided in an embodiment of this application. Figure 1 As shown, this antioxidant screening method can be applied to electronic devices, and the antioxidant screening method may specifically include: Step S110: Obtain the molecular structure and antioxidant evaluation parameters of multiple candidate first antioxidants, including the Gibbs free energy barrier and reaction rate constant.

[0035] In some embodiments, the plurality of candidate first antioxidants may refer to antioxidants to be selected; this application embodiment does not limit this, for example, the plurality of candidate first antioxidants may be hindered phenolic antioxidants. Figure 2 As shown, the candidate first antioxidants include 3,5-di-tert-butyl-4-hydroxyphenylcarboxylic acid (AO-d), 3,5-di-tert-butyl-4-hydroxyphenylacetic acid (AO-e), and 3,5-di-tert-butyl-4-hydroxyphenylpropionic acid (AO-f). Figure 2 The molecular structures of the three primary antioxidants are illustrated.

[0036] In some embodiments, the molecular structure of each first antioxidant can be determined by chemical databases or experiments.

[0037] In some embodiments, antioxidant assessment parameters may include the Gibbs free energy barrier and the reaction rate constant. The value of the Gibbs free energy barrier is negatively correlated with the antioxidant performance, while the value of the reaction rate constant is positively correlated with the antioxidant performance.

[0038] In some embodiments, the Gibbs free energy barrier of each first antioxidant can be determined by thermodynamic calculations based on the transition state molecular structure of each first antioxidant reacting with peroxy radicals.

[0039] Using the same functionals and basis sets as those used in the geometric optimization described above, and through thermodynamic calculations documented in relevant techniques, the thermodynamic correction quantity (also known as the Gibbs free energy thermodynamic adjustment quantity) of the molecular structure of a substance can be obtained. This correction quantity can be added to the single-point energy calculated from the single-point energy to obtain the Gibbs free energy of the substance. , Where ΔG is the Gibbs free energy barrier, G TS For the Gibbs free energy of the transition state, G reactant ΔG represents the Gibbs free energy of the reactants. The smaller the value of ΔG, the stronger the spontaneous tendency of the reaction.

[0040] In some embodiments, G reactant It can be determined by the following formula: , G ROO· G is the Gibbs free energy of the peroxy radical. AO Gibbs free energy for antioxidants.

[0041] In some embodiments, kinetic calculations can be performed based on the transition state molecular structure to determine the reaction rate constant for each first antioxidant. The reaction rate constant characterizes the kinetic efficiency of the antioxidant. For example, the reaction rate constant can be determined based on the following formula: , Where K is the reaction rate constant, A is the pre-exponential factor, R is the gas constant, T is the absolute temperature, and Ea is the activation energy. A larger value for K generally indicates stronger antioxidant capacity.

[0042] In some embodiments, the activation energy Ea and the pre-exponential factor A can be calculated using transition state theory (TST).

[0043] The activation energy Ea can be determined by the following formula: E TS E is the energy of the transition state. reactant The energy of the reactants.

[0044] The pre-exponential factor A can be determined by the following formula: , Where, k B Where is Boltzmann's constant, h is Planck's constant, and Q is... TS Let Q be the partition function of the transition state. reactant Let be the partition function of the reactants, ΔS be the entropy difference between the transition state and the reactants, R be the gas constant, and T be the absolute temperature.

[0045] In some embodiments, the energy E of the reactants reactant It can also be determined by the following formula: , E ROO· E is the energy of the peroxy free radical. AO Energy for antioxidants.

[0046] The partition function of reactants can also be determined by the following formula: , Among them, Q ROO· Q is the partition function of the peroxide free radical. AO This is the partition function of the antioxidant.

[0047] The entropy difference ΔS between the transition state and the reactants can also be determined by the following formula: ΔS=S TS -S reactant , among which, S TS S is the entropy of the transition state. reactant is the entropy of the reactants.

[0048] Step S120: Based on the molecular structure and antioxidant evaluation parameters of each of the multiple candidate first antioxidants, a pre-trained antioxidant evaluation model is used to evaluate each first antioxidant to obtain the antioxidant evaluation performance of each first antioxidant.

[0049] In some embodiments, the input to the antioxidant evaluation model includes molecular structure and antioxidant evaluation parameters, and the output of the antioxidant evaluation model includes antioxidant evaluation performance. The molecular structure and antioxidant evaluation parameters of each candidate first antioxidant can be sequentially input into the antioxidant evaluation model, which can then obtain the antioxidant evaluation performance of each first antioxidant. The antioxidant evaluation performance can be the antioxidant performance (strength of antioxidant capacity) predicted by the antioxidant evaluation model.

[0050] The training steps for the antioxidant evaluation model will be described in subsequent examples and will not be repeated here.

[0051] Step S130: Based on the antioxidant performance evaluation of each first antioxidant, select the target antioxidant that meets the target performance requirements from multiple candidate first antioxidants.

[0052] In some embodiments, after obtaining the antioxidant performance evaluation of each first antioxidant, a target antioxidant that meets the target performance requirements can be selected from multiple candidate first antioxidants based on actual needs. The target performance requirements can be set according to actual needs, and this application embodiment does not limit this. For example, the target antioxidant that meets the target performance requirements is the antioxidant with the best antioxidant performance among the multiple candidate first antioxidants (the antioxidant with the best antioxidant performance predicted by the model).

[0053] The aforementioned antioxidant screening method, by pre-constructing an antioxidant evaluation model, systematically predicts the correlation between molecular structure and antioxidant activity. By obtaining the molecular structure, Gibbs free energy barrier, and reaction rate constant of each candidate antioxidant, it achieves a comprehensive evaluation of antioxidant performance based on the antioxidant's electronic properties, thermodynamic tendency, and kinetic efficiency. By inputting the molecular structure, Gibbs free energy barrier, and reaction rate constant of each candidate antioxidant into the antioxidant evaluation model, the antioxidant performance of each candidate antioxidant can be quickly obtained, improving the screening efficiency and accuracy of antioxidants.

[0054] Figure 3 This is a schematic diagram illustrating the training steps of the antioxidant evaluation model provided in this application embodiment. Figure 3 As shown, the training steps for this antioxidant evaluation model can specifically include: Step S310: Obtain the molecular structures of a plurality of preset second antioxidants, and perform geometric optimization on the molecular structures of the second antioxidants based on preset optimization rules to obtain the first molecular structure of each second antioxidant.

[0055] In some embodiments, the plurality of secondary antioxidants may include various types of antioxidants, and the types of antioxidants can be set according to actual needs; this application does not limit this. For example, the plurality of secondary antioxidants may be various hindered phenolic antioxidants (AO). The molecular structure of each secondary antioxidant can be determined by chemical databases or experiments.

[0056] In some embodiments, geometry optimization is the process of finding the lowest energy structure of a molecular structure through theoretical methods. The accuracy and efficiency of this process depend on the selection of the functional and basis set. Preset optimization rules can be set according to the molecular structure of the antioxidant, and this application does not limit this. For example, the geometry optimization of the molecular structure of a second antioxidant can be achieved based on Gaussian software and Density Functional Theory (DFT). DFT is a computational method in quantum mechanics used to study the electronic structure of multi-particle systems. Its core idea is to use electron density rather than wave function as the fundamental variable to describe the properties of the system, thereby significantly simplifying computational complexity. According to the Hohenberg-Kohn theorem, all properties of the ground state of a system (such as energy) are uniquely determined by the electron density distribution. The Kohn-Sham equation approximates the real electron density by constructing a hypothetical "non-interacting particle system," transforming the many-body problem into a single-electron equation solution. The key to DFT lies in the selection of the exchange-correlation functional (such as B3LYP, PBE, etc.), whose accuracy directly affects the calculation results.

[0057] The geometrically optimized functional and basis set of this application can be B3LYP and 6-311G(d), respectively, which can describe the wavefunction well and achieve a good balance between computational accuracy and computational cost. Geometric optimization allows DFT calculation of single-point energies even after the molecular model has reached its lowest energy. Single-point energy calculations can use a higher-precision basis set, such as def2-TZVP, while the functional can still be B3LYP.

[0058] Step S320: Perform a transition state structure search on the first molecular structure to obtain the transition state molecular structure of each second antioxidant.

[0059] In some embodiments, transition state structure search can refer to searching for the reaction between an antioxidant and a peroxy radical (ROO·). The reaction of hindered phenolic antioxidants with peroxy radicals involves hydrogen atom transfer (HAT), and the transition state molecular structure can be obtained using the TS search function of Gaussian software. Assuming manual adjustment of the phenolic hydroxyl hydrogen atom to the oxygen atom of the peroxy radical, a preliminary prediction of possible transition state molecular structures is made. The final transition state molecular structure is obtained using the same functional and basis set search as described above for geometric optimization. Frequency calculations of the transition state molecular structure confirm the existence of one and only one imaginary frequency (negative frequency). Furthermore, calculations of the intrinsic reaction coordinate (IRC) can detect the hydrogen atom transfer reaction pathway between the second antioxidant and the peroxy radical, verifying the correctness of the transition state molecular structure.

[0060] Step S330: Perform thermodynamic and kinetic calculations based on the transition state molecular structure to determine the antioxidant evaluation parameters for each second antioxidant.

[0061] In some embodiments, the antioxidant evaluation parameters for each second antioxidant may include the Gibbs free energy barrier and the reaction rate constant. The antioxidant evaluation parameters for each second antioxidant can be determined in accordance with the methods described above for determining the antioxidant evaluation parameters for the first antioxidant; these will not be repeated here.

[0062] Step S340: Based on the molecular structure and antioxidant evaluation parameters of each second antioxidant, an antioxidant evaluation model is trained.

[0063] In some embodiments, after obtaining the antioxidant evaluation parameters (Gibbs free energy barrier and reaction rate constant) of each second antioxidant, an antioxidant evaluation model can be trained based on the molecular structure and antioxidant evaluation parameters of each second antioxidant. For example, using machine learning, the model is trained by using the actual performance of each second antioxidant as a label and the molecular structure and antioxidant evaluation parameters of the second antioxidant as input features to obtain the antioxidant evaluation model. The learning parameters and convergence parameters related to model training can be set according to actual needs, and this embodiment does not limit this. The trained antioxidant evaluation model can be used to predict the performance of antioxidants.

[0064] Please see Figure 4 Furthermore, before inputting candidate primary antioxidants into the antioxidant evaluation model for evaluation, a preliminary screening of each candidate primary antioxidant can be performed. Then, the pre-screened primary antioxidants are input into the antioxidant evaluation model for evaluation, thereby further improving the efficiency and accuracy of antioxidant screening. Specifically, the preliminary screening process may include: S410, based on preset optimization rules, the molecular structure of each first antioxidant is geometrically optimized to obtain the second molecular structure of each first antioxidant.

[0065] In some embodiments, the geometric optimization of the molecular structure of the first antioxidant can refer to the above-described geometric optimization of the molecular structure of the second antioxidant, and will not be repeated in this application embodiment.

[0066] S420 determines the energy difference between the highest occupied molecular orbital and the lowest unoccupied molecular orbital (HOMO-LUMO) of the second molecular structure.

[0067] In some embodiments, the geometry-optimized functional and basis set can be B3LYP and 6-311G(d), respectively, achieving a good balance between computational accuracy and cost. Geometry optimization allows for the use of DFT to calculate single-point energies even after the molecular structure model has reached its lowest energy. The single-point energy calculations employ a higher-precision basis set, such as def2-TZVP, while the functional can still be B3LYP. By obtaining the single-point energy calculation results, the HOMO energy levels of various antioxidants and the LUMO energy levels of peroxy radicals (ROO·) can be derived.

[0068] In some embodiments, for each candidate first antioxidant, after obtaining the HOMO energy level of the first antioxidant and the LUMO energy level of the peroxide radical, the difference between the two is taken as the HOMO-LUMO energy level difference. Generally speaking, the smaller the HOMO-LUMO energy level difference, the stronger the electron transfer driving force, and the greater the probability of strong antioxidant performance.

[0069] The HOMO-LUMO energy difference of antioxidants can be determined by the following formula: , Where ΔE is the HOMO-LUMO energy range, E(LUMO) ROO· E(HOMO) represents the LUMO energy level of the peroxy radical. AO () represents the HOMO energy level of antioxidants.

[0070] In some embodiments, since the first antioxidants for each candidate use the same peroxide radical, namely E(LUMO) ROO· The ΔE remains constant in the calculation of different primary antioxidants; that is, the smaller the calculated ΔE, the better the characteristic of E(HOMO). AO The larger the E(HOMO) value, the stronger the electron transfer driving force. Therefore, the E(HOMO) value of each candidate primary antioxidant can also be compared. AO To determine the strength of antioxidant capacity.

[0071] S430 is the first antioxidant that eliminates the HOMO-LUMO energy level difference from the preset energy level difference threshold.

[0072] In some embodiments, the preset energy level difference threshold can be set according to the actual antioxidant screening requirements, and this application embodiment does not limit this. First antioxidants with significantly weak antioxidant capacity can be eliminated by removing those whose HOMO-LUMO energy level difference does not meet the preset energy level difference threshold.

[0073] Please see Figure 5This is another embodiment of the present application providing a process for preliminary screening of candidate first antioxidants. Before performing preliminary screening of candidate first antioxidants, a mapping relationship between HOMO energy levels and scavenging rates can be pre-constructed. Subsequently, preliminary screening of candidate first antioxidants can be performed based on this mapping relationship to further improve the screening efficiency and accuracy of antioxidants.

[0074] The process of constructing mapping relationships may include: S510, calculates the first HOMO level of the first molecular structure.

[0075] In some embodiments, the HOMO level of the first molecular structure (referred to as the first HOMO level) can be calculated using Gaussian software.

[0076] S520 determines the scavenging rate of each second antioxidant based on the free radical scavenging test results for each second antioxidant.

[0077] In some embodiments, the scavenging rate of each second antioxidant can be determined by a DPPH radical scavenging assay. Alternatively, the scavenging rate of each second antioxidant can be determined by querying a scavenging rate record table containing previously measured scavenging rates of each second antioxidant. Figure 6 (a) in the diagram illustrates the scavenging of free radicals by 3,5-di-tert-butyl-4-hydroxyphenylcarboxylic acid (AO-d).

[0078] S530 establishes a mapping relationship between the first HOMO energy level and the clearance rate.

[0079] In some embodiments, a mapping relationship between HOMO energy levels and scavenging rates can be constructed based on the HOMO energy levels and scavenging rates of multiple second antioxidants. For example, the mapping relationship can be linear, and can be represented by the following linear equation: Clearance rate = a × E(HOMO) AO ) + b, The values ​​of coefficients a and b can be determined based on the HOMO energy levels and scavenging rates of multiple secondary antioxidants. Subsequently, the scavenging rate of an antioxidant can be directly predicted by calculating its HOMO energy level. For example, the HOMO energy levels of each candidate antioxidant can be substituted into this linear equation to calculate the scavenging rate of each candidate antioxidant. By comparing the scavenging rates, the antioxidant with the best free radical scavenging effect can be selected, thus achieving initial screening of antioxidants.

[0080] Specifically, the initial screening process may include: S540, based on preset optimization rules, performs geometric optimization on the molecular structure of each candidate first antioxidant to obtain the second molecular structure of each first antioxidant.

[0081] Figure 6 (b) in the figure illustrates the molecular structure obtained after geometric optimization of 3,5-di-tert-butyl-4-hydroxyphenylcarboxylic acid (AO-d).

[0082] S550, calculate the second HOMO level of the second molecular structure.

[0083] In some embodiments, the HOMO level of the second molecular structure (referred to as the second HOMO level) can be calculated using Gaussian software.

[0084] S560, based on the mapping relationship and the second HOMO level, determines the scavenging rate of each candidate first antioxidant.

[0085] In some embodiments, the calculated second HOMO energy levels can be substituted into the above linear equation to obtain the scavenging rate of each candidate first antioxidant.

[0086] S570, based on the scavenging rate of each candidate first antioxidant, eliminates first antioxidants that do not meet the preset scavenging rate threshold.

[0087] In some embodiments, the preset scavenging rate threshold can be set according to the actual antioxidant screening requirements, and this application embodiment does not limit this. After obtaining the scavenging rate of each candidate first antioxidant, it can be compared with the preset scavenging rate threshold to eliminate first antioxidants that do not meet the preset scavenging rate threshold, thereby eliminating first antioxidants with weak free radical scavenging effects.

[0088] In some embodiments, the mapping relationship between the HOMO-LUMO energy level difference and the HOMO energy level and scavenging rate can be integrated to perform preliminary screening of each candidate first antioxidant, ensuring that the first antioxidant after preliminary screening not only has a strong free radical scavenging effect, but also has a small HOMO-LUMO energy range.

[0089] Please see Figure 7 This is a schematic flowchart illustrating a method for screening antioxidants according to another embodiment of this application. Figure 7 As shown, this antioxidant screening method can be applied to electronic devices, and the antioxidant screening method may specifically include: Step S710: Obtain the molecular structure and antioxidant evaluation parameters of multiple candidate first antioxidants, including the Gibbs free energy barrier and reaction rate constant.

[0090] Step S710 in this embodiment is similar to step S110 in the previous embodiment, and will not be described again here.

[0091] Step S720: Based on the molecular structure and antioxidant evaluation parameters of each of the multiple candidate first antioxidants, a pre-trained antioxidant evaluation model is used to evaluate each first antioxidant to obtain the antioxidant evaluation performance of each first antioxidant.

[0092] Step S720 in this embodiment is similar to step S120 in the previous embodiment, and will not be described again here.

[0093] Step S730: Based on the antioxidant performance evaluation of each first antioxidant, select the target antioxidant that meets the target performance requirements from multiple candidate first antioxidants.

[0094] Step S730 in this embodiment is similar to step S130 in the previous embodiment, and will not be described again here.

[0095] Step S740: Determine the Gibbs free energy barrier and reaction rate constant of the target antioxidant.

[0096] Step S750: Based on the Gibbs free energy barrier and reaction rate constant of the target antioxidant, determine whether the target antioxidant meets the target performance requirements. Target antioxidants that do not meet the target performance requirements are used as training and update samples for the antioxidant evaluation model.

[0097] In some embodiments, the Gibbs free energy barrier and reaction rate constant of the target antioxidant are determined, and the accuracy of the antioxidant evaluation model is verified using these parameters. This allows for further evaluation of whether the screened target antioxidants meet the target performance requirements. If the target antioxidants are determined not to meet the performance requirements, they can be used as training and update samples for the antioxidant evaluation model to improve its evaluation capability.

[0098] Please refer to Figure 8 This application provides an antioxidant screening device 80. For example... Figure 8 As shown, the antioxidant screening device 80 may include: The acquisition module 801 is used to acquire the molecular structure and antioxidant evaluation parameters of multiple candidate first antioxidants, including the Gibbs free energy barrier and the reaction rate constant.

[0099] Evaluation module 802 is used to evaluate each first antioxidant based on the molecular structure and antioxidant evaluation parameters of each of the multiple candidate first antioxidants using a pre-trained antioxidant evaluation model, and obtain the antioxidant evaluation performance of each first antioxidant.

[0100] The inputs to the antioxidant evaluation model include the molecular structure and antioxidant evaluation parameters of the first antioxidant, and the outputs of the antioxidant evaluation model include the antioxidant performance of the first antioxidant.

[0101] The selection module 803 is used to select a target antioxidant that meets the target performance requirements from multiple candidate first antioxidants based on the antioxidant evaluation performance of each first antioxidant.

[0102] The aforementioned modules can be programmable software instructions stored in memory and executable by the processor. It is understood that in other embodiments, the aforementioned modules can also be program instructions or firmware embedded in the processor.

[0103] Please refer to Figure 9 , Figure 9 This is a schematic diagram of an embodiment of the electronic device of this application. The electronic device 100 may be a computer device or a server, and this application embodiment does not limit it to this.

[0104] The electronic device 100 may include a memory 1010, a processor 1020, and a computer program 1030 stored in the memory 1010 and executable on the processor 1020. When the processor 1020 executes the computer program 1030, it implements the steps in the antioxidant screening method embodiments described above, for example... Figure 1 , Figure 4 , Figure 5 , Figure 7 The steps shown. Or implement the above. Figure 3 The training steps for the antioxidant evaluation model are shown.

[0105] For example, computer program 1030 can also be divided into one or more modules / units, one or more of which are stored in memory 1010 and executed by processor 1020. One or more modules / units can be a series of computer program instruction segments capable of performing a specific function, and these instruction segments describe the execution process of computer program 1030 in electronic device 100. For example, computer program 1030 can be divided into... Figure 8 The module shown.

[0106] Those skilled in the art will understand that the schematic diagram is merely an example of the electronic device 100 and does not constitute a limitation on the electronic device 100. It may include more or fewer components than shown, or combine certain components, or different components. For example, the electronic device 100 may also include input / output devices, network access devices, buses, etc.

[0107] Processor 1020 can be a Central Processing Unit (CPU), or other general-purpose processors, digital signal processors (DSPs), application-specific integrated circuits (ASICs), field-programmable gate arrays (FPGAs), or other programmable logic devices, discrete gate or transistor logic devices, discrete hardware components, etc. General-purpose processors can be microprocessors, single-chip microcomputers, or processor 1020 can be any conventional processor.

[0108] The memory 1010 can be used to store computer programs 40 and / or modules / units. The processor 1020 implements various functions of the electronic device 100 by running or executing the computer programs and / or modules / units stored in the memory 1010 and by calling data stored in the memory 1010. The memory 1010 may mainly include a program storage area and a data storage area. The program storage area may store the operating system, application programs required for at least one function (such as sound playback function, image playback function, etc.), etc.; the data storage area may store data created according to the use of the electronic device 100 (such as audio data), etc. In addition, the memory 1010 may include high-speed random access memory, and may also include non-volatile memory, such as hard disk, RAM, plug-in hard disk, smart media card (SMC), secure digital (SD) card, flash card, at least one disk storage device, flash memory device, or other non-volatile solid-state storage device.

[0109] If the modules / units integrated in the electronic device 100 are implemented as software functional units and sold or used as independent products, they can be stored in a computer-readable storage medium. Based on this understanding, all or part of the processes in the methods of the above embodiments can also be implemented by a computer program instructing related hardware. The computer program can be stored in a computer-readable storage medium, and when executed by a processor, it can implement the steps of the various method embodiments described above. The computer program includes computer program code, which can be in the form of source code, object code, executable files, or certain intermediate forms. The computer-readable medium can include: any entity or device capable of carrying computer program code, recording media, USB flash drives, portable hard drives, magnetic disks, optical disks, computer memory, read-only memory (ROM), random access memory (RAM), electrical carrier signals, telecommunication signals, and software distribution media, etc. It should be noted that the content included in the computer-readable medium can be appropriately added or removed according to the requirements of legislation and patent practice in the jurisdiction. For example, in some jurisdictions, according to legislation and patent practice, the computer-readable medium does not include electrical carrier signals and telecommunication signals.

[0110] This embodiment also provides a computer-readable storage medium storing computer instructions. When the computer instructions are executed on an electronic device, the electronic device performs the aforementioned method steps to implement the antioxidant screening method in the above embodiment.

[0111] The above embodiments are only used to illustrate the technical solutions of this application, and are not intended to limit it. Although this application has been described in detail with reference to the foregoing embodiments, those skilled in the art should understand that modifications can still be made to the technical solutions described in the foregoing embodiments, or equivalent substitutions can be made to some of the technical features. Such modifications or substitutions do not cause the essence of the corresponding technical solutions to deviate from the scope of the technical solutions of the embodiments of this application.

Claims

1. A method for screening antioxidants, characterized in that, The screening method includes: The molecular structures and antioxidant evaluation parameters of multiple candidate first antioxidants were obtained, including the Gibbs free energy barrier and the reaction rate constant. Based on the molecular structure and antioxidant evaluation parameters of each of the plurality of candidate first antioxidants, a pre-trained antioxidant evaluation model is used to evaluate each of the first antioxidants to obtain the antioxidant evaluation performance of each first antioxidant. The input of the antioxidant evaluation model includes the molecular structure and the antioxidant evaluation parameters, and the output of the antioxidant evaluation model includes the antioxidant evaluation performance. Based on the antioxidant performance evaluation of each first antioxidant, a target antioxidant that meets the target performance requirements is selected from the plurality of candidate first antioxidants.

2. The screening method according to claim 1, characterized in that, The training steps for the antioxidant evaluation model include: Obtain the molecular structures of a plurality of preset second antioxidants, and perform geometric optimization on the molecular structure of each of the plurality of second antioxidants based on preset optimization rules to obtain the first molecular structure of each of the plurality of second antioxidants. The plurality of second antioxidants include multiple types of antioxidants. A transition state structure search is performed on the first molecular structure to obtain the transition state molecular structure of each of the second antioxidants; Thermodynamic and kinetic calculations are performed based on the transition state molecular structure to determine the antioxidant evaluation parameters for each of the second antioxidants; The antioxidant evaluation model is trained based on the molecular structure of each second antioxidant and the antioxidant evaluation parameters.

3. The screening method according to claim 2, characterized in that, Before evaluating each of the first antioxidants using a pre-trained antioxidant evaluation model, the screening method further includes: Based on the preset optimization rules, the molecular structure of each first antioxidant is geometrically optimized to obtain the second molecular structure of each first antioxidant; Determine the energy difference between the highest occupied molecular orbital and the lowest unoccupied molecular orbital (HOMO-LUMO) of the second molecular structure; The first antioxidant that does not meet the preset energy level difference threshold is removed.

4. The screening method according to claim 2, characterized in that, The screening method further includes: Calculate the first HOMO energy level of the first molecule structure; The scavenging rate of each second antioxidant is determined based on the free radical scavenging test results of each second antioxidant. Establish a mapping relationship between the first HOMO energy level and the clearance rate; Before evaluating each of the first antioxidants using a pre-trained antioxidant evaluation model, the screening method further includes: Based on the preset optimization rules, the molecular structure of each first antioxidant is geometrically optimized to obtain the second molecular structure of each first antioxidant; Calculate the second HOMO energy level of the second molecular structure; Based on the mapping relationship and the second HOMO energy level, the scavenging rate of each first antioxidant is determined; Based on the scavenging rate of each first antioxidant, first antioxidants that do not meet the preset scavenging rate threshold are removed.

5. The screening method according to claim 1, characterized in that, The value of the Gibbs free energy barrier is negatively correlated with the antioxidant performance of the antioxidant, while the value of the reaction rate constant is positively correlated with the antioxidant performance of the antioxidant.

6. The screening method according to claim 5, characterized in that, After selecting the target antioxidant that meets the target performance requirements from the plurality of candidate first antioxidants, the screening method further includes: Determine the Gibbs free energy barrier and reaction rate constant of the target antioxidant; Based on the Gibbs free energy barrier and reaction rate constant of the target antioxidant, it is determined whether the target antioxidant meets the target performance requirements. Target antioxidants that do not meet the target performance requirements are used as training and update samples for the antioxidant evaluation model.

7. The screening method according to claim 5, characterized in that, The Gibbs free energy barrier is determined based on the following formula: ， Where ΔG is the Gibbs free energy barrier, G TS For the Gibbs free energy of the transition state, G reactant The Gibbs free energy of the reactants; The reaction rate constant is determined based on the following formula: ， Wherein, K is the reaction rate constant, A is the pre-exponential factor, R is the gas constant, T is the absolute temperature, and Ea is the activation energy.

8. A screening device for antioxidants, characterized in that, The screening device includes: The acquisition module is used to acquire the molecular structure and antioxidant evaluation parameters of multiple candidate first antioxidants, including the Gibbs free energy barrier and the reaction rate constant. An evaluation module is used to evaluate each of the plurality of candidate first antioxidants using a pre-trained antioxidant evaluation model based on the molecular structure and antioxidant evaluation parameters of each first antioxidant, to obtain the antioxidant evaluation performance of each first antioxidant. The input of the antioxidant evaluation model includes the molecular structure and the antioxidant evaluation parameters, and the output of the antioxidant evaluation model includes the antioxidant evaluation performance. The selection module is used to select a target antioxidant that meets the target performance requirements from the plurality of candidate first antioxidants based on the antioxidant evaluation performance of each first antioxidant.

9. An electronic device, the electronic device comprising a processor and a memory, characterized in that, The memory is used to store instructions, and the processor is used to invoke the instructions in the memory to cause the electronic device to perform the antioxidant screening method as described in any one of claims 1 to 7.

10. A computer-readable storage medium, characterized in that, The computer-readable storage medium stores computer instructions that, when executed on an electronic device, cause the electronic device to perform the antioxidant screening method as described in any one of claims 1 to 7.

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