Method for evaluating oxidation resistance of phosphate fire-resistant oil and hydrolysate
Through the method of coupling experimentally and computationally, the molecular structure of triaryl phosphate is optimized and the oxidation reaction barrier is calculated, which solves the problem of difficulty in evaluating its antioxidant performance in the prior art, and achieves a fast and accurate performance evaluation.
Patent Information
- Application Number
- CN202411882919.8
- Authority / Receiving Office
- CN · China
- Patent Type
- Applications(China)
- Current Assignee / Owner
- Filing Date
- 2024-12-19
- Publication Date
- 2025-03-14
AI Technical Summary
The prior art is difficult to quickly and efficiently evaluate the antioxidant properties of triaryl phosphates against fuel oils and hydrolysates, especially in the complex situations of multiple structures and reaction pathways.
Using the method of coupling experiments and calculations, the molecular structure of triaryl phosphate molecules and their hydrolysates is optimized through first-principles calculations, a reaction attack structure pair is built, and the oxidation reaction barrier is calculated to evaluate their antioxidant ability.
The rapid and accurate evaluation of the antioxidant properties of triarylphosphate molecules and their hydrolysates is achieved, which shortens the evaluation cycle, reduces costs, and improves the evaluation efficiency.
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Abstract
Description
Technical Field
[0001] The invention belongs to the field of theoretical calculation of material chemical reactions, and particularly relates to an evaluation method for the antioxidant performance of phosphate fire-resistant oil and its hydrolysis product. Background Art
[0002] Phosphate is a general term for many small molecule phosphorus-containing esters. Such as alkanes, hydrocarbons, and aromatic phosphates. Triaryl phosphates are usually obtained by the reaction of phenolic compounds such as xylenol, tert-butylphenol or phenol and phosphorus oxychloride. Triaryl phosphates are aromatic molecules containing three phosphate ester bonds. Fire-resistant oils with triaryl phosphates as the main component can also be used in the hydraulic control system of steam turbines used in power plants. Through the self-feedback method of the sensor, the oil pressure is adjusted to control the stable output of the power generation power of the steam turbine. In this scenario, triaryl phosphates are required to have the ability to resist high temperature, oxidation and hydrolysis.
[0003] The functional groups of phosphates and hydrolysis products react with oxygen, causing the phosphates to become ineffective. The hydrolysis products of phosphates include diaryl phosphates and phenolic compounds. Therefore, in terms of antioxidant properties, not only do the aromatic groups in triaryl phosphates have multiple oxidizable sites that need to be considered, but also the oxidation abilities of various diaryl phosphates and phenols produced after the hydrolysis reaction need to be compared and evaluated. Therefore, although there have been relevant studies on phosphate-bonded compounds, the method for rapid characterization of the antioxidant properties of triaryl phosphate aromatic esters is still imperfect. Summary of the invention
[0004] The object of the present invention is to provide an evaluation method for the antioxidant properties of phosphate fire-resistant oils and hydrolyzates, using a method of coupling experiments and calculations. In terms of calculations, first-principles calculations are used to obtain the stable structure and electrostatic potential energy surface of phosphate molecules, automatically build and calculate the oxidation reaction energy barrier and other thermodynamic properties, so as to predict the thermodynamic properties and antioxidant capacity of triaryl phosphate molecular structures with different structures. The performance screening of various different phosphoric acid molecular structures is achieved. In terms of experiments, experimental verification is achieved based on the screening results. If new phosphates are found, further computational simulation + experimental iterations can be performed.
[0005] In order to achieve the above object, the present invention adopts the following technical solutions: The present invention provides a method for evaluating the antioxidant properties of a phosphate fire-resistant oil and a hydrolyzate thereof, which specifically comprises the following steps: S1: Optimize the molecular structure of the triaryl phosphate molecule and the hydrolysis product to obtain the equilibrium structure, and perform self-consistent calculation based on the equilibrium structure to obtain the Gibbs energy of the triaryl phosphate molecule and the Gibbs energy of the triaryl phosphate hydrolysis product; S2: Construct reaction attack structure pairs, calculate the oxidation reaction barriers of triaryl phosphate molecules and hydrolysis products based on the reaction attack structure pairs, and evaluate the antioxidant capacity of triaryl phosphate molecules and hydrolysis products.
[0006] Preferably, the hydrolyzate comprises diarylphosphoric acid and phenolic compounds.
[0007] Preferably, the specific method for optimizing the molecular structure of the triaryl phosphate molecule and the hydrolysis product is: using Gaussian software for molecular modeling and first-principles calculations, using RB3LYP functional as the calculation parameter, using 6-31G as the basis set, adding D3 to correct van der Waals forces, and performing structural optimization.
[0008] Preferably, S1 also includes calculating the frequency of the equilibrium structure, determining the stability of the molecular structure, and eliminating unstable molecular structures.
[0009] Preferably, the specific method for constructing the reaction attack structure pair is: according to the attack direction of the oxygen molecules, an automated process is developed to construct a composite structure of the oxygen molecule structure and the phosphate ester.
[0010] Preferably, the method for determining the attack direction of the oxygen molecules is: repeatedly testing the relative positions of oxygen and oxidized molecules to find possible attack positions of the oxygen molecules.
[0011] Preferably, the oxidized molecule includes one or more of tert-butyl and phenol.
[0012] Preferably, the specific method for calculating the oxidation reaction barrier is: using transition state calculation and TS method search, then performing 200 steps of IRC calculation, calculating the transition state path, taking the highest energy point of the transition state path as the transition state Gibbs energy, and using the transition state energy to subtract the total energy of the reactants before the reaction to obtain the oxidation reaction barrier.
[0013] Preferably, the formula for calculating the energy difference between the pre-reaction energy and the transition state energy is: ;in, is the transition state Gibbs energy, is the Gibbs energy of the triaryl phosphate molecule or the Gibbs energy of the hydrolysis product.
[0014] Preferably, the specific method for evaluating the antioxidant capacity of the triaryl phosphate molecule and the hydrolyzate is: the higher the oxidation reaction barrier of the triaryl phosphate molecule, the better the antioxidant performance of the triaryl phosphate molecule; the higher the oxidation reaction barrier of the hydrolyzate, the better its antioxidant performance.
[0015] Compared with the prior art, the present invention has the following beneficial effects: The present invention optimizes the molecular structure of triaryl phosphate molecules and their hydrolysis products to an equilibrium state and performs self-consistent calculations to accurately obtain the Gibbs energy of these molecules; then, by building a reaction attack structure pair, the difference in reaction Gibbs free energy is directly calculated to obtain an oxidation reaction barrier; by comparing the height of the oxidation reaction barrier, the antioxidant capacity of the triaryl phosphate molecules and their hydrolysis products can be directly and efficiently evaluated. Compared with traditional experimental methods, this method not only shortens the evaluation cycle, but also reduces costs and improves evaluation efficiency.
[0016] Furthermore, the present invention obtains the chemical reaction barrier of the molecule through first principle simulation, and can calculate the thermodynamic properties of phosphates, so as to achieve the purpose of predicting the different structural properties of the material. The present invention automatically searches for the initial structure, overcomes the problem of artificially building the chemical reaction transition state structure, overcomes the problem of low calculation efficiency, and broadens the scope of application. BRIEF DESCRIPTION OF THE DRAWINGS
[0017] In order to more clearly illustrate the technical solutions of the embodiments of the present invention, the drawings required for use in the embodiments are briefly introduced below. It should be understood that the following drawings only show certain embodiments of the present invention and therefore should not be regarded as limiting the scope. For ordinary technicians in this field, other related drawings can be obtained based on these drawings without creative work.
[0018] Figure 1 The present invention is a flow chart of a method for evaluating the antioxidant properties of a phosphate fire-resistant oil and its hydrolyzate; Figure 2 This is a diagram of the types of phosphate oxidation in the embodiment of the present invention; Figure 3 Graph showing the oxidation process and energy change of phosphate ester in an embodiment of the present invention. DETAILED DESCRIPTION
[0019] In order to enable those skilled in the art to understand the characteristics and effects of the present invention, the following is a general description and definition of the terms and expressions mentioned in the specification and claims. Unless otherwise specified, all technical and scientific terms used in the text are the common meanings understood by those skilled in the art for the present invention. In the event of a conflict, the definition in this specification shall prevail.
[0020] The theories or mechanisms described and disclosed herein, whether correct or incorrect, should not limit the scope of the present invention in any way, that is, the present invention can be implemented without being limited by any specific theory or mechanism.
[0021] In this article, all features such as values, quantities, contents and concentrations defined in the form of numerical ranges or percentage ranges are for simplicity and convenience only. Accordingly, the description of numerical ranges or percentage ranges should be considered to have included and specifically disclosed all possible secondary ranges and individual values within the range (including integers and fractions).
[0022] In this document, unless otherwise specified, “includes,” “including,” “contains,” “has,” or similar terms cover the meanings of “consisting of” and “mainly consisting of,” for example, “A includes a” covers the meanings of “A includes a and other” and “A only includes a.”
[0023] In this document, in order to make the description concise, not all possible combinations of various technical features in various embodiments or examples are described. Therefore, as long as there is no contradiction in the combination of these technical features, the various technical features in various embodiments or examples can be combined arbitrarily, and all possible combinations should be considered to be within the scope of this specification.
[0024] The present invention is further described in detail below in conjunction with the accompanying drawings: like Figure 1 As shown, the present invention provides a method for evaluating the antioxidant properties of phosphate fire-resistant oils and hydrolyzates, which specifically comprises the following steps: S1: Optimize the molecular structure of the triaryl phosphate molecule and the hydrolysis product to obtain the equilibrium structure, and perform self-consistent calculation based on the equilibrium structure to obtain the Gibbs energy of the triaryl phosphate molecule and the Gibbs energy of the triaryl phosphate hydrolysis product; S2: Construct reaction attack structure pairs, calculate the oxidation reaction barriers of triaryl phosphate molecules and hydrolysis products based on the reaction attack structure pairs, and evaluate the antioxidant capacity of triaryl phosphate molecules and hydrolysis products.
[0025] The present invention optimizes the molecular structure of triaryl phosphate molecules and their hydrolysis products to an equilibrium state and performs self-consistent calculations to accurately obtain the Gibbs energy of these molecules; then, by building a reaction attack structure pair and directly calculating the oxidation reaction barrier, the antioxidant capacity of triaryl phosphate molecules and their hydrolysis products can be directly and efficiently evaluated. Compared with traditional experimental methods, this method not only shortens the evaluation cycle, but also reduces costs and improves evaluation efficiency.
[0026] The hydrolyzate includes diaryl phosphoric acid and phenolic compounds. The same triaryl phosphate may have a variety of hydrolyzates, including diaryl phosphoric acid and phenolic compounds, traversing all possible combinations of single branched hydrolysis, and storing candidate products in the form of diaryl phosphoric acid+phenolic pairs. The list of candidate products can also be used as a reference for experimental verification. In actual experiments, corresponding detection and analysis methods can be designed and implemented based on these candidate products to verify whether the products and paths of the hydrolysis reaction meet expectations.
[0027] The specific method for optimizing the molecular structure of the triaryl phosphate molecule and the hydrolysis product is: using Gaussian software for molecular modeling and first-principles calculation, using RB3LYP functional as calculation parameter, using 6-31G as basis set, adding D3 to correct van der Waals force, and performing structural optimization. Gaussian software is capable of high-precision molecular modeling and first-principles calculation. RB3LYP functional is a widely used hybrid density functional method that combines the high precision and speed advantages of B3LYP, while correcting the shortcomings of B3LYP in some cases. The 6-31G basis set is a basis set that balances computational efficiency and accuracy, and is suitable for the calculation of most organic molecules. Secondly, in intermolecular interactions, van der Waals force is an important non-covalent interaction, and adding D3 to correct van der Waals force can more accurately describe intermolecular interactions.
[0028] S1 also includes frequency calculation of the equilibrium structure to determine the stability of the molecular structure. By calculating the molecular vibration frequency, it is possible to identify whether there is an imaginary frequency (i.e., negative frequency). The presence of an imaginary frequency indicates that the molecular structure may not be a true equilibrium structure, but is in a transition state or unstable state, thereby verifying whether the obtained equilibrium structure is stable.
[0029] The specific method for constructing the reaction attack structure pair is: according to the attack direction of the oxygen molecule, an automated process is developed to construct a composite structure of the oxygen molecule structure and the phosphate ester.
[0030] The method for determining the attack direction of oxygen molecules is: repeatedly testing the relative positions of oxygen and oxidized molecules to find possible attack positions of oxygen molecules. This method ensures the comprehensiveness and accuracy of the evaluation process. At the same time, due to the application of automated processes, it also greatly improves the efficiency of finding attack positions, making the entire evaluation process more efficient.
[0031] The oxidized molecules include one or more of tert-butyl and phenol.
[0032] The specific method for calculating the oxidation reaction barrier is: using transition state calculation and searching using the TS method, then performing 200 steps of intrinsic reaction coordinate (IRC) calculation, calculating the transition state path, taking the highest energy point of the transition state path as the transition state Gibbs energy, and using the transition state energy to subtract the total energy of the reactants before the reaction to obtain the oxidation reaction barrier. Through the TS method, we can obtain the highest energy point in the process of reactant to product conversion, that is, the transition state, thereby revealing the detailed information of the reaction path. Through IRC calculation, it is possible to proceed along the reaction path, showing the complete process from reactants to transition states and then to products, which helps us understand the structural changes in the reaction process, and can also reveal the reaction kinetics and thermodynamic characteristics.
[0033] The formula for calculating the energy difference between the pre-reaction energy and the transition state energy is: ;in, is the transition state Gibbs energy, is the Gibbs energy of the triaryl phosphate molecule or the Gibbs energy of the hydrolysis product.
[0034] The specific method for evaluating the antioxidant capacity of triaryl phosphate molecules and hydrolysis products is as follows: the higher the oxidation reaction barrier of the triaryl phosphate molecules, the better the antioxidant performance of the triaryl phosphate molecules; the higher the oxidation reaction barrier of the hydrolysis products, the better its antioxidant performance. Among them, there are three situations for the oxidation of triaryl phosphate molecules: the hydrocarbon group of the phosphate directly reacts with oxygen to form alcohol; phenols after hydrolysis, such as phenol oxidation of benzoquinone; the hydrocarbon group of diphosphoric acid after hydrolysis is oxidized to alcohols. Oxidizability is to look at the transition state barrier of the reaction between the reactants and oxygen molecules. The larger the oxidation reaction barrier, the more difficult it is for the reaction to occur from a thermodynamic point of view, and the better the antioxidant property.
[0035] The present invention calculates the thermodynamic properties of the material by theoretical means, which helps to predict the molecular stability and thus better explain the reaction mechanism. The conventional thermodynamic property calculation method includes the following steps: first, the energy and structure of the material are calculated based on the density functional theory; secondly, under the premise of structural convergence, the contribution of vibration is considered based on the quasi harmonic approximation (QHA), and the reaction microscopic 3D structure of phosphate + oxygen molecules is constructed to calculate the transition state barrier and other thermodynamic properties.
[0036] Among them, the present invention adopts the Gaussian program commonly used in the industry to calculate thermodynamic properties to obtain the data required in each step of the present invention. Gaussian software is used for molecular modeling and first-principles calculations, the calculation parameters use RB3LYP functional, the basis set uses 6-31G (the energy difference is close to 6-31G* after testing), and D3 is added to correct van der Waals forces (gd3bj) for structural optimization and frequency calculations. All convergence conditions use the default parameters of Gaussian software. The transition state calculation uses the TS method to search, and 200 steps of IRC calculations are performed. All structural energies are electronic energy + zero-point energy correction. For energy detail numbers, refer to the attached table. The calculation process does not consider the effects of temperature, solvent and acid and base.
[0037] The present invention obtains the chemical reaction barrier of the molecule through first principle simulation, and can calculate the thermodynamic properties of phosphates, so as to achieve the purpose of predicting the different structural properties of the material. The present invention automatically searches for the initial structure, overcomes the problem of artificially building the transition state structure of the chemical reaction, overcomes the low problem that leads to the inability to calculate, and broadens the scope of application.
[0038] The present invention will be further described below in conjunction with specific embodiments. It should be understood that these embodiments are only used to illustrate the present invention and are not intended to limit the scope of the present invention. In addition, it should be understood that after reading the content taught by the present invention, those skilled in the art can make various changes or modifications to the present invention, and these equivalent forms fall within the scope limited by the appended claims of the application equally.
[0039] The following examples use conventional instruments and equipment in the art. The experimental methods in the following examples where specific conditions are not specified are usually carried out under conventional conditions or under conditions recommended by the manufacturer. The various raw materials used in the following examples are conventional commercial products unless otherwise specified, and their specifications are conventional specifications in the art. In the specification of the present invention and the following examples, unless otherwise specified, "%" means weight percentage, "part" means weight part, and ratio means weight ratio.
[0040] Example The oxidation performance of di(p-tert-butylbenzene)phenyl phosphate was analyzed by comprehensive calculation of the oxidation reaction process. The specific steps are as follows: S1. First, the molecular structures of phosphate molecules, hydrolysis products diaromatic phosphates, and phenols were optimized to obtain equilibrium structures, and self-consistent calculations were performed to obtain the Gibbs free energy of reactants and products. Molecular modeling and first-principles calculations were performed using Gaussian software to calculate and optimize the structure and obtain the most stable three-dimensional structure.
[0041] S2. Use Gaussian to perform frequency calculations on the above phosphate structure to ensure that the molecular vibration frequency is positive and calculate the thermal stability of the molecular structure. The same phosphate may have multiple hydrolysis products, including diaromatic phosphates and phenolic compounds. Traverse all possible combinations of single branch hydrolysis and store candidate products in the form of diaromatic phosphoric acid + phenol pairs. Finally, three combinations (phosphate + phosphoric acid + phenol) are calculated.
[0042] S3. Build a reaction attack structure pair, calculate the oxidation reaction barrier, and obtain the reaction Gibbs free energy difference, which is used to evaluate the antioxidant capacity of triaryl phosphate molecules. Figure 2 As shown, the initial structure needs to be considered: before hydrolysis, the tert-butyl group of the phosphate can be oxidized to alcohol and further oxidized. After the phosphate is hydrolyzed, the reaction products are acid and phenol respectively; secondly, the tert-butyl group on the acid can also be oxidized to alcohol and further oxidized; in addition, the phenol benzene ring can be hydroxylated and oxidized to generate quinone, and the tert-butyl group on the phenol can also be oxidized to alcohol. Therefore, a total of 9 transition state structures are constructed.
[0043] S4. Use the TS method to search for transition state calculations and perform 200 steps of IRC calculations to display the transition state path and calculate the energy difference between the energy before the reaction and the transition state energy, i.e., the barrier energy. The calculation formula is: , is the transition state Gibbs energy, is the Gibbs energy of the triaryl phosphate molecule or the Gibbs energy of the hydrolysis product.
[0044] S5. Calculate the oxidation barrier for the hydrolysis product. The calculation result of the oxidation barrier is as follows: Figure 3 As shown, compare the competitive relationship between the oxidation of hydrocarbon groups on phenols to alcohols, the oxidation of phenols to quinones, and the oxidation of hydrocarbons on phosphates to alcohols, and determine which product is more easily oxidized. The calculation results are shown in Figure 3 As shown, the calculation results show that the oxidation barrier of phenols is 104 J / mol, the oxidation barrier of tert-butyl is 245 J / mol, and the oxidation barrier of hydrolysis product phenols is much smaller than that of hydrocarbon oxidation. Compared with the oxidation of phenols, the oxidation of hydrocarbons is almost difficult to occur.
[0045] S6. The calculation results show that the oxidation process and energy of tert-butyl are almost unrelated to the hydrolysis process, and are only determined by tert-butyl itself; secondly, the first step of the tert-butyl oxidation process is oxidation to alcohols, and the activation of CH is the key to the entire reaction, and a chain reaction occurs; at the same time, phenol is easily oxidized to quinone after hydrolysis, and the oxidation barrier is low, and the oxidation rate is much higher than that of tert-butyl. Therefore, the synergistic effect of hydrolysis + oxidation in phosphate esters is significant, and the oxidation process is accelerated after hydrolysis. By calculating the oxidation barrier of triphosphate molecules and hydrolysis products, it is found that the oxidation of phenol is more likely to occur.
[0046] The present invention optimizes the molecular structure of triaryl phosphate molecules and their hydrolyzates by using Gaussian software for molecular modeling and first-principles calculation, combining RB3LYP functional and 6-31G basis set, and adding D3 to correct van der Waals force, thereby ensuring the accuracy and reliability of the obtained equilibrium structure. The stability of the molecular structure is further verified by frequency calculation, laying a solid foundation for the subsequent antioxidant performance evaluation. When building the reaction attack structure pair, an automated process is developed, and the attack direction of the oxygen molecule is quickly and accurately determined by repeatedly testing the relative position of oxygen and the oxidized molecule, and a composite structure of oxygen molecules and phosphate is constructed, thereby improving the efficiency of the evaluation process and reducing the complexity and time cost of manual operation. By calculating the oxidation reaction barrier, the reaction Gibbs free energy difference is obtained, so that the antioxidant capacity of triaryl phosphate molecules and their hydrolyzates can be comprehensively evaluated. At the same time, through transition state calculation and IRC calculation, the display of the transition state path is realized, the process and mechanism of the oxidation reaction are deeply understood, and a scientific basis is provided for optimizing the fire-resistant oil formula and improving the antioxidant performance.
[0047] The above are only preferred embodiments of the present invention and are not intended to limit the present invention. For those skilled in the art, the present invention may have various modifications and variations. Any modification, equivalent replacement, improvement, etc. made within the spirit and principle of the present invention shall be included in the protection scope of the present invention.
Claims
1. A method for evaluating the antioxidant properties of phosphate fire-resistant oils and their hydrolysates, characterized in that: The specific steps include: S1: Optimize the molecular structure of the triaryl phosphate molecule and the hydrolysis product to obtain the equilibrium structure, and perform self-consistent calculation based on the equilibrium structure to obtain the Gibbs energy of the triaryl phosphate molecule and the Gibbs energy of the triaryl phosphate hydrolysis product; S2: Construct reaction attack structure pairs, calculate the oxidation reaction barriers of triaryl phosphate molecules and hydrolysis products based on the reaction attack structure pairs, and evaluate the antioxidant capacity of triaryl phosphate molecules and hydrolysis products.
2. The method for evaluating the antioxidant properties of a phosphate fire-resistant oil and its hydrolyzate according to claim 1, characterized in that: The hydrolysis products include diarylphosphoric acid and phenolic compounds.
3. The method for evaluating the antioxidant properties of a phosphate fire-resistant oil and its hydrolyzate according to claim 1, characterized in that: The specific method for optimizing the molecular structure of triaryl phosphate molecules and hydrolysis products is: using Gaussian software for molecular modeling and first-principles calculations, using RB3LYP functional as calculation parameter, using 6-31G as basis set, adding D3 to correct van der Waals forces, and performing structural optimization.
4. The method for evaluating the antioxidant properties of a phosphate fire-resistant oil and its hydrolyzate according to claim 1, characterized in that: S1 also includes frequency calculation of equilibrium structures, judging the stability of molecular structures, and eliminating unstable molecular structures.
5. The method for evaluating the antioxidant properties of a phosphate fire-resistant oil and its hydrolyzate according to claim 1, characterized in that: The specific method for constructing the reaction attack structure pair is: according to the attack direction of the oxygen molecule, an automated process is developed to construct a composite structure of the oxygen molecule structure and the phosphate ester.
6. The method for evaluating the antioxidant properties of a phosphate fire-resistant oil and its hydrolyzate according to claim 1, characterized in that: The method for determining the attack direction of the oxygen molecules is: repeatedly testing the relative positions of oxygen and oxidized molecules to find possible attack positions of the oxygen molecules.
7. The method for evaluating the antioxidant properties of phosphate fire-resistant oils and their hydrolysates according to claim 6, characterized in that: The oxidized molecules include one or more of tert-butyl and phenol.
8. The method for evaluating the antioxidant properties of phosphate fire-resistant oils and hydrolyzates according to claim 1, characterized in that: The specific method for calculating the oxidation reaction barrier is: using transition state calculation and TS method search, then performing 200 steps of IRC calculation, calculating the transition state path, taking the highest energy point of the transition state path as the transition state Gibbs energy, and using the transition state energy to subtract the total energy of the reactants before the reaction to obtain the oxidation reaction barrier.
9. The method for evaluating the antioxidant properties of phosphate fire-resistant oils and their hydrolysates according to claim 8, characterized in that: The formula for calculating the energy difference between the pre-reaction energy and the transition state energy is: ;in, is the transition state Gibbs energy, is the Gibbs energy of the triaryl phosphate molecule or the Gibbs energy of the hydrolysis product.
10. The method for evaluating the antioxidant properties of phosphate fire-resistant oils and hydrolyzates according to claim 1, characterized in that: The specific method for evaluating the antioxidant capacity of the triaryl phosphate molecule and the hydrolysis product is as follows: the higher the oxidation reaction barrier of the triaryl phosphate molecule, the better the antioxidant performance of the triaryl phosphate molecule; the higher the oxidation reaction barrier of the hydrolysis product, the better its antioxidant performance.