A data-driven polymer material reverse design method and device

Abstract

The present invention provides a data-driven reverse design method and device for polymer materials, and relates to the technical field of polymer synthesis. The present invention first collects air parameters and conducts an oxygen reaction rate experiment, outputs an oxygen reaction rate reflecting the consumption rate of oxygen in the air participating in the reaction during the polymer synthesis reaction, and simultaneously collects the partial pressure of carbon dioxide in the air, performs a correlation analysis on it, generates a hydrogen ion concentration of a reaction solution in combination with a dissociation constant, and combines the by-products generated by the carbon dioxide after it dissolves and dissociates and participates in the reaction, the reaction rate affected by hydrogen ions and the reaction rate of oxygen by-products, thereby obtaining a polymer synthesis accurate evaluation index for reflecting the purity of a target product of polymer synthesis caused by the influence of carbon dioxide and oxygen, and finally outputs whether the polymer material synthesis reaction result is qualified, thereby improving the accuracy of reverse design.

Description

Technical Field

[0001] The present invention relates to the technical field of polymer synthesis, and in particular to a data-driven polymer material reverse design method and device. Background Art

[0002] Reverse design of polymer materials is a method of designing new polymer materials by understanding the performance and structure of existing materials. In the design process, it is necessary to first synthesize the corresponding products, then select the products with superior performance through artificial intelligence analysis and identification, and propose a design plan for new materials based on existing data and models.

[0003] In forward synthesis, the purity deviation of the target product is caused by the influence of oxygen and carbon dioxide in the external environment. In the process of polymer synthesis, oxygen and carbon dioxide as environmental factors can significantly affect the synthesis results. Oxygen will cause the oxidation of the initiator. In the process of free radical polymerization, oxygen can capture free radicals to form peroxides, thereby reducing the polymerization rate and affecting the molecular weight of the polymer; carbon dioxide dissolves in the reaction solution, and hydrogen ions react with the raw materials to generate by-products, which will also affect the pH change of the reaction solution, thereby affecting the purity of the target product and the accuracy of the reverse design of the material.

[0004] The above information disclosed in this Background section is only for enhancement of understanding of the background of the present disclosure and therefore it may contain information that does not constitute the prior art that is already known to one of ordinary skill in the art. Summary of the invention

[0005] The purpose of the present invention is to provide a data-driven polymer material reverse design method and device to solve the problems raised in the above background technology.

[0006] To achieve the above object, the present invention provides the following technical solutions:

[0007] A data-driven reverse design method for polymer materials, comprising the following specific steps:

[0008] S1. When conducting a polymer synthesis experiment, collecting air parameters, the air parameters include the partial pressure and absolute temperature of oxygen;

[0009] S2. Conduct N oxygen reaction rate experiments at room temperature. During each polymer synthesis reaction, the reactant solution is placed under different oxygen concentrations for reaction. The synthesis time, initial oxygen concentration, and final oxygen concentration are collected.

[0010] S3. Perform correlation analysis on synthesis time, initial oxygen concentration, and final oxygen concentration to generate oxygen reaction rate , oxygen reaction rate It is used to reflect the consumption rate of oxygen in the air participating in the reaction during the polymer synthesis reaction;

[0011] S4. Perform correlation analysis on air parameters to generate reaction oxygen concentration, which is used to reflect the oxygen concentration in the air during the polymer synthesis reaction and to analyze the reaction oxygen concentration and oxygen reaction rate. Correlation analysis is performed to generate the oxygen by-product reaction rate YF, which is used to reflect the reaction rate of by-products produced by oxygen participating in the reaction during the polymer synthesis reaction;

[0012] S5. Collect the partial pressure of carbon dioxide in the air, and perform a correlation analysis on the partial pressure of carbon dioxide to generate the solubility of carbon dioxide in water, perform a correlation analysis on the solubility of carbon dioxide in water and the dissociation constant to generate the hydrogen ion concentration, which is used to reflect the concentration of hydrogen ions generated after the carbon dioxide dissolves and dissociates during the polymer synthesis reaction;

[0013] S6. Perform correlation analysis on hydrogen ion concentration to generate hydrogen ion effect reaction rate HF, which is used to reflect the reaction rate of byproducts produced by the dissolution and dissociation of carbon dioxide in the polymer synthesis reaction;

[0014] S7. Perform correlation analysis on the reaction rate HF affected by hydrogen ions and the reaction rate YF of oxygen byproducts to generate a polymer synthesis accuracy evaluation index GHZ, which is used to reflect the purity of the target product of polymer synthesis caused by the influence of carbon dioxide and oxygen;

[0015] S8. Compare the synthesis accuracy evaluation index GHZ with the purity threshold and output the polymer synthesis purity grade.

[0016] Furthermore, The synthesis time of the oxygen reaction rate experiment is The initial oxygen concentration is expressed as Indicates that the end oxygen concentration is Indicates that the synthesis time is the reaction time of the reactant solution in the jth polymer synthesis reaction, and the initial oxygen concentration is the initial oxygen concentration in the air at the jth time, and the final oxygen concentration is the oxygen concentration in the air after the jth reaction time ends, for the synthesis time t and initial oxygen concentration in S2 , End oxygen concentration Perform correlation analysis to generate single oxygen reaction rate , the formula based on is: ;

[0017] Among them, the single oxygen reaction rate To reflect the The rate of oxygen consumption in the oxygen reaction rate experiment, j is the index of the oxygen reaction rate experiment;

[0018] Single oxygen reaction rate Perform correlation analysis to generate oxygen reaction rate , the formula based on is:

[0019] ;

[0020] Oxygen reaction rate Used to reflect the consumption rate of oxygen in the air participating in the reaction during polymer synthesis reactions.

[0021] Furthermore, correlation analysis is performed on the air parameters to generate the reaction oxygen concentration , the formula based on is:

[0022] ;

[0023] in, is the partial pressure of oxygen, measured by a gas analyzer, R is the gas constant, and T is the absolute temperature, measured by a temperature sensor;

[0024] Reaction oxygen concentration The reaction rate with oxygen A correlation analysis was performed to generate the oxygen byproduct reaction rate YF, based on the formula:

[0025] ;

[0026] The oxygen by-product reaction rate is used to reflect the reaction rate of by-products produced by the participation of oxygen in the reaction during the polymer synthesis reaction.

[0027] Furthermore, the partial pressure of carbon dioxide in the air is collected , and the partial pressure of carbon dioxide Perform correlation analysis to generate the solubility of carbon dioxide in water , the formula based on is:

[0028] ;

[0029] in, is Henry's constant, is the partial pressure of carbon dioxide in the air;

[0030] Solubility of carbon dioxide in water and dissociation constant Correlation analysis is performed to generate the hydrogen ion concentration H, based on the formula:

[0031] ;

[0032] in, is the carbon dioxide dissociation constant, which is obtained by querying the dissociation constant table. The hydrogen ion concentration H is used to reflect the concentration of hydrogen ions produced after carbon dioxide dissolves and dissociates during the polymer synthesis reaction.

[0033] Furthermore, the correlation analysis of hydrogen ion concentration was performed to generate hydrogen ion affecting the reaction rate HF, based on the formula:

[0034] in, is the hydrogen ion reaction weight factor, is the weight factor of the pH reaction of the reaction solution, , hydrogen ions affect the reaction rate HF is used to reflect the reaction rate of by-products produced by the reaction of carbon dioxide in the process of polymer synthesis reaction.

[0035] Furthermore, the correlation analysis of the hydrogen ion reaction rate HF and the oxygen byproduct reaction rate YF was performed to generate the polymer synthesis accurate evaluation index GHZ, based on the formula:

[0036] ;

[0037] The polymer synthesis accuracy evaluation index GHZ is used to reflect the purity of the target product of polymer synthesis caused by the influence of carbon dioxide and oxygen.

[0038] Furthermore, the purity threshold Set to 5.61, the synthetic accuracy evaluation index GHZ and purity threshold For comparison, when When , the output polymer synthesis purity level is level 2, indicating that the purity of the product generated by the polymer synthesis reaction is unqualified and cannot be used for reverse design experiments; when When the polymer synthesis purity level is output as level one, it means that the product generated by the polymer synthesis reaction has qualified purity and can be used for reverse design experiments.

[0039] The present invention also provides a data-driven polymer material reverse design device, which is used to execute a data-driven polymer material reverse design method, comprising:

[0040] Air parameter collection module, used for collecting air parameters;

[0041] The oxygen reaction rate experiment module is used to conduct N oxygen reaction rate experiments at room temperature. The reactant solutions in each polymer synthesis reaction process are placed in different concentrations of oxygen for reaction, and the synthesis time, initial oxygen concentration, and final oxygen concentration are collected;

[0042] The oxygen reaction rate analysis module is used to perform correlation analysis on synthesis time, initial oxygen concentration, and final oxygen concentration to generate the oxygen reaction rate ;

[0043] The oxygen byproduct reaction rate analysis module is used to perform correlation analysis on air parameters, generate reaction oxygen concentration, and analyze the reaction oxygen concentration and oxygen reaction rate. Perform correlation analysis to generate the oxygen byproduct reaction rate YF;

[0044] Carbon dioxide partial pressure collection module, used to collect the partial pressure of carbon dioxide in the air;

[0045] The hydrogen ion effect reaction rate analysis module is used to perform correlation analysis on the partial pressure of carbon dioxide to generate the solubility of carbon dioxide in water, and to perform correlation analysis in combination with the dissociation constant to generate the hydrogen ion concentration, and further analyze to generate the hydrogen ion effect reaction rate HF;

[0046] Comprehensive analysis module, used to conduct correlation analysis on the reaction rate HF affected by hydrogen ions and the reaction rate YF of oxygen byproducts, and generate the accurate evaluation index GHZ for polymer synthesis;

[0047] The output module is used to compare the synthesis accuracy evaluation index GHZ with the purity threshold and output the polymer synthesis purity grade.

[0048] Compared with the prior art, the present invention has the following beneficial effects:

[0049] The present invention analyzes the reaction process of contact with air during the synthesis of polymer materials, combines the influence of oxygen and carbon dioxide in the external environment on the reaction solution, firstly collects air parameters, conducts an oxygen reaction rate experiment, outputs an oxygen reaction rate reflecting the consumption rate of oxygen in the air participating in the reaction during the polymer synthesis reaction, and simultaneously collects the partial pressure of carbon dioxide in the air, performs a correlation analysis on it, generates a hydrogen ion concentration of the reaction solution in combination with a dissociation constant, and further generates a hydrogen ion influence reaction rate for reflecting the reaction rate of by-products generated after carbon dioxide dissolves and dissociates and participates in the reaction during the polymer synthesis reaction, combines the hydrogen ion influence reaction rate and the oxygen by-product reaction rate, thereby obtaining a polymer synthesis accurate evaluation index for reflecting the purity of a target product of polymer synthesis caused by the influence of carbon dioxide and oxygen, and finally outputs whether the polymer material synthesis reaction result is qualified, thereby improving the accuracy of material reverse design. BRIEF DESCRIPTION OF THE DRAWINGS

[0050] Figure 1 It is a schematic diagram of the overall method flow of the present invention;

[0051] Figure 2 It is a schematic diagram of the overall system module of the present invention. DETAILED DESCRIPTION

[0052] In order to make the objectives, technical solutions and advantages of the present invention more clearly understood, the present invention is further described in detail below in conjunction with specific embodiments.

[0053] It should be noted that, unless otherwise defined, the technical terms or scientific terms used in the present invention should be understood by people with ordinary skills in the field to which the present invention belongs. The words "first", "second" and similar words used in the present invention do not indicate any order, quantity or importance, but are only used to distinguish different components. "Include" or "comprise" and similar words mean that the elements or objects appearing before the word include the elements or objects listed after the word and their equivalents, without excluding other elements or objects. "Connect" or "connected" and similar words are not limited to physical or mechanical connections, but may include electrical connections, whether direct or indirect. "Up", "down", "left", "right" and the like are only used to indicate relative positional relationships. When the absolute position of the described object changes, the relative positional relationship may also change accordingly.

[0054] Example:

[0055] See also Figure 1 , the present invention provides a technical solution:

[0056] A data-driven reverse design method for polymer materials is used to evaluate the purity deviation of the target synthetic product caused by the influence of oxygen and carbon dioxide in the external environment during the synthesis of polymer materials. In the polymer synthesis process, oxygen and carbon dioxide as environmental factors can significantly affect the synthesis results. Oxygen will cause the oxidation of the initiator. In the free radical polymerization process, oxygen can capture free radicals to form peroxides, thereby reducing the polymerization rate and affecting the molecular weight of the polymer; carbon dioxide dissolves in the reaction solution, and hydrogen ions react with alkaline raw materials to generate salt by-products, which will also affect the pH change of the reaction solution, thereby affecting the purity of the target product. The specific evaluation steps of the present invention include:

[0057] Step 1: When conducting a polymer synthesis experiment, collect air parameters, wherein the air parameters include the partial pressure and absolute temperature of oxygen;

[0058] Step 2: Conduct N oxygen reaction rate experiments at room temperature. During each polymer synthesis reaction, the reactant solution is placed under different oxygen concentrations for reaction. The synthesis time, initial oxygen concentration, and final oxygen concentration are collected. The N oxygen reaction rate experiments are numbered and recorded as represents the oxygen reaction rate, where the subscript j is used to index the number of the oxygen reaction rate experiment;

[0059] The first The synthesis time of the oxygen reaction rate experiment is The initial oxygen concentration is expressed as Indicates that the end oxygen concentration is Indicates that the synthesis time is the reaction time of the reactant solution in the jth polymer synthesis reaction, and the initial oxygen concentration is the initial oxygen concentration in the air at the jth time, and the final oxygen concentration is the oxygen concentration in the air after the jth reaction time ends, for the synthesis time t and initial oxygen concentration in S2 , End oxygen concentration Perform correlation analysis to generate single oxygen reaction rate , the formula based on is: ;

[0060] Among them, the single oxygen reaction rate To reflect the The rate of oxygen consumption in the oxygen reaction rate experiment, j is the index of the oxygen reaction rate experiment, the consumed oxygen is dissolved in the aqueous solution and reacts with the raw materials in the reaction solution to generate by-products.

[0061] Step 3: Perform correlation analysis on synthesis time, initial oxygen concentration, and final oxygen concentration to generate oxygen reaction rate , oxygen reaction rate It is used to reflect the consumption rate of oxygen in the air participating in the reaction during the polymer synthesis reaction;

[0062] Single oxygen reaction rate Perform correlation analysis to generate oxygen reaction rate , the formula based on is:

[0063] ;

[0064] Oxygen reaction rate Used to reflect the consumption rate of oxygen in the air participating in the reaction during polymer synthesis reactions.

[0065] Step 4: Perform correlation analysis on air parameters to generate reaction oxygen concentration, which is used to reflect the oxygen concentration in the air during the polymer synthesis reaction and to analyze the reaction oxygen concentration and oxygen reaction rate. Correlation analysis is performed to generate the oxygen by-product reaction rate YF, which is used to reflect the reaction rate of by-products produced by oxygen participating in the reaction during the polymer synthesis reaction;

[0066] Correlation analysis of air parameters to generate reactive oxygen concentration , the formula based on is:

[0067] ;

[0068] in, is the partial pressure of oxygen, measured by a gas analyzer, R is the gas constant, and T is the absolute temperature, measured by a temperature sensor;

[0069] Reaction oxygen concentration The reaction rate with oxygen A correlation analysis was performed to generate the oxygen byproduct reaction rate YF, based on the formula:

[0070] ;

[0071] The oxygen by-product reaction rate is used to reflect the reaction rate of by-products produced by the participation of oxygen in the polymer synthesis reaction. The larger the value of the oxygen by-product reaction rate YF, the more oxygen is consumed during the polymer material synthesis process, resulting in a higher by-product ratio.

[0072] Step 5, collecting the partial pressure of carbon dioxide in the air, and performing a correlation analysis on the partial pressure of carbon dioxide to generate the solubility of carbon dioxide in water, performing a correlation analysis on the solubility of carbon dioxide in water and the dissociation constant to generate the hydrogen ion concentration, which is used to reflect the concentration of hydrogen ions generated after the carbon dioxide dissolves and dissociates during the polymer synthesis reaction;

[0073] Collect the partial pressure of carbon dioxide in the air , and the partial pressure of carbon dioxide Perform correlation analysis to generate the solubility of carbon dioxide in water , the formula based on is:

[0074] ;

[0075] in, is Henry's constant, is the partial pressure of carbon dioxide in the air;

[0076] Solubility of carbon dioxide in water and dissociation constant Correlation analysis is performed to generate the hydrogen ion concentration H, based on the formula:

[0077] ;

[0078] in, is the carbon dioxide dissociation constant, which is obtained by querying the dissociation constant table. The hydrogen ion concentration H is used to reflect the concentration of hydrogen ions produced after carbon dioxide dissolves and dissociates during the polymer synthesis reaction.

[0079] Step 6, performing correlation analysis on the hydrogen ion concentration to generate the hydrogen ion effect reaction rate HF, which is used to reflect the reaction rate of byproducts produced by the dissolution and dissociation of carbon dioxide in the polymer synthesis reaction;

[0080] The correlation analysis of hydrogen ion concentration is carried out to generate hydrogen ions that affect the reaction rate HF, based on the formula:

[0081] in, is the hydrogen ion reaction weight factor, is the weight factor of the pH reaction of the reaction solution. Since hydrogen ions directly participate in the reaction in the synthesis reaction, , hydrogen ions affect the reaction rate HF is used to reflect the reaction rate of by-products produced by the participation of carbon dioxide in the reaction during the polymer synthesis reaction. The larger the value, the more hydrogen ions participate in the reaction during the polymer material synthesis process and the greater the proportion of by-products.

[0082] Step 7, performing correlation analysis on the reaction rate HF affected by hydrogen ions and the reaction rate YF of oxygen byproducts to generate a polymer synthesis accurate evaluation index GHZ, which is used to reflect the purity of the target product of polymer synthesis caused by the influence of carbon dioxide and oxygen;

[0083] The correlation analysis of the reaction rate HF affected by hydrogen ions and the reaction rate YF of oxygen byproducts was performed to generate the accurate evaluation index GHZ for polymer synthesis, based on the formula:

[0084] ;

[0085] The polymer synthesis accuracy assessment index GHZ is used to reflect the purity of the target product of polymer synthesis caused by the influence of carbon dioxide and oxygen. The larger the value of the polymer synthesis accuracy assessment index GHZ, the higher the degree of participation of oxygen and carbon dioxide in the reaction during the polymer material synthesis process, resulting in a larger proportion of by-products.

[0086] Step 8: Compare the synthesis accuracy evaluation index GHZ with the purity threshold and output the polymer synthesis purity grade.

[0087] After the above steps 1-7, when the value of the synthesis accuracy evaluation index GHZ is 5.61, the proportion of by-products is 5%. When the proportion of by-products exceeds 5%, the purity of the product is unqualified and cannot be used for the reverse design experiment. Therefore, the purity threshold is set to Set to 5.61, the synthetic accuracy evaluation index GHZ and purity threshold For comparison, when When , the output polymer synthesis purity level is level 2, indicating that the purity of the product generated by the polymer synthesis reaction is unqualified and cannot be used for reverse design experiments; when When the polymer synthesis purity level is output as level one, it means that the product generated by the polymer synthesis reaction has qualified purity and can be used for reverse design experiments.

[0088] Reference Figure 2 The present invention also provides a data-driven polymer material reverse design device for executing a data-driven polymer material reverse design method, comprising:

[0089] Air parameter collection module, used for collecting air parameters;

[0090] The oxygen reaction rate experiment module is used to conduct N oxygen reaction rate experiments at room temperature. The reactant solutions in each polymer synthesis reaction process are placed in different concentrations of oxygen for reaction, and the synthesis time, initial oxygen concentration, and final oxygen concentration are collected;

[0091] The oxygen reaction rate analysis module is used to perform correlation analysis on synthesis time, initial oxygen concentration, and final oxygen concentration to generate the oxygen reaction rate ;

[0092] The oxygen byproduct reaction rate analysis module is used to perform correlation analysis on air parameters, generate reaction oxygen concentration, and analyze the reaction oxygen concentration and oxygen reaction rate. Perform correlation analysis to generate the oxygen byproduct reaction rate YF;

[0093] Carbon dioxide partial pressure collection module, used to collect the partial pressure of carbon dioxide in the air;

[0094] The hydrogen ion effect reaction rate analysis module is used to perform correlation analysis on the partial pressure of carbon dioxide to generate the solubility of carbon dioxide in water, and to perform correlation analysis in combination with the dissociation constant to generate the hydrogen ion concentration, and further analyze to generate the hydrogen ion effect reaction rate HF;

[0095] Comprehensive analysis module, used to conduct correlation analysis on the reaction rate HF affected by hydrogen ions and the reaction rate YF of oxygen byproducts, and generate the accurate evaluation index GHZ for polymer synthesis;

[0096] The output module is used to compare the synthesis accuracy evaluation index GHZ with the purity threshold and output the polymer synthesis purity grade.

[0097] The above formulas are all dimensionless and numerical calculations. The formula is a formula for the most recent real situation obtained by collecting a large amount of data and performing software simulation. The preset parameters in the formula are set by technicians in this field according to actual conditions.

[0098] The above embodiments may be implemented in whole or in part by software, hardware, firmware or any other combination thereof. When implemented by software, the above embodiments may be implemented in whole or in part in the form of a computer program product. Those skilled in the art may appreciate that the units and algorithm steps of each example described in conjunction with the embodiments disclosed herein may be implemented by electronic hardware, or a combination of computer software and electronic hardware. Whether these functions are performed by hardware or software methods depends on the specific application and design constraints of the technical solution.

[0099] The units described as separate components may or may not be physically separated, and the components shown as units may or may not be physical units, and may be located in one place or distributed on multiple network units. Some or all of the units may be selected according to actual needs to achieve the purpose of the solution of this embodiment.

[0100] The above description is only a specific implementation manner of the present application, but the protection scope of the present application is not limited thereto. Any technician familiar with the technical field can easily think of changes or substitutions within the technical scope disclosed in the present application, which should be included in the protection scope of the present application.

Claims

1. A data-driven polymer material reverse design method, characterized in that: The specific steps include: S1. When conducting a polymer synthesis experiment, collecting air parameters, the air parameters include the partial pressure and absolute temperature of oxygen; S2. Conduct N oxygen reaction rate experiments at room temperature. During each polymer synthesis reaction, the reactant solution is placed under different oxygen concentrations for reaction. The synthesis time, initial oxygen concentration, and final oxygen concentration are collected. S3. Perform correlation analysis on synthesis time, initial oxygen concentration, and final oxygen concentration to generate oxygen reaction rate , oxygen reaction rate It is used to reflect the consumption rate of oxygen in the air participating in the reaction during the polymer synthesis reaction; S4. Perform correlation analysis on air parameters to generate reaction oxygen concentration, which is used to reflect the oxygen concentration in the air during the polymer synthesis reaction and to analyze the reaction oxygen concentration and oxygen reaction rate. Correlation analysis is performed to generate the oxygen by-product reaction rate YF, which is used to reflect the reaction rate of by-products produced by oxygen participating in the reaction during the polymer synthesis reaction; S5. Collect the partial pressure of carbon dioxide in the air, and perform a correlation analysis on the partial pressure of carbon dioxide to generate the solubility of carbon dioxide in water, perform a correlation analysis on the solubility of carbon dioxide in water and the dissociation constant to generate the hydrogen ion concentration, which is used to reflect the concentration of hydrogen ions generated after the carbon dioxide dissolves and dissociates during the polymer synthesis reaction; S6. Perform correlation analysis on hydrogen ion concentration to generate hydrogen ion effect reaction rate HF, which is used to reflect the reaction rate of byproducts produced by the dissolution and dissociation of carbon dioxide in the polymer synthesis reaction; S7. Perform correlation analysis on the reaction rate HF affected by hydrogen ions and the reaction rate YF of oxygen byproducts to generate a polymer synthesis accuracy evaluation index GHZ, which is used to reflect the purity of the target product of polymer synthesis caused by the influence of carbon dioxide and oxygen; S8. Compare the synthesis accuracy evaluation index GHZ with the purity threshold and output the polymer synthesis purity grade.

2. The data-driven polymer material reverse design method according to claim 1, characterized in that: The first The synthesis time of the oxygen reaction rate experiment is The initial oxygen concentration is expressed as Indicates that the end oxygen concentration is Indicates that the synthesis time is the reaction time of the reactant solution in the jth polymer synthesis reaction, and the initial oxygen concentration is the initial oxygen concentration in the air at the jth time, and the final oxygen concentration is the oxygen concentration in the air after the jth reaction time ends, for the synthesis time t and initial oxygen concentration in S2 , End oxygen concentration Perform correlation analysis to generate single oxygen reaction rate , the formula based on is: ; Among them, the single oxygen reaction rate To reflect the The rate of oxygen consumption in the oxygen reaction rate experiment, j is the index of the oxygen reaction rate experiment; Single oxygen reaction rate Perform correlation analysis to generate oxygen reaction rate , the formula based on is: ； Oxygen reaction rate Used to reflect the consumption rate of oxygen in the air participating in the reaction during polymer synthesis reactions.

3. The data-driven polymer material reverse design method according to claim 2, characterized in that: Correlation analysis of air parameters to generate reactive oxygen concentration , the formula based on is: ； in, is the partial pressure of oxygen, measured by a gas analyzer, R is the gas constant, and T is the absolute temperature, measured by a temperature sensor; Reaction oxygen concentration The reaction rate with oxygen A correlation analysis was performed to generate the oxygen byproduct reaction rate YF, based on the formula: ； The oxygen by-product reaction rate is used to reflect the reaction rate of by-products produced by the participation of oxygen in the reaction during the polymer synthesis reaction.

4. The data-driven polymer material reverse design method according to claim 1, characterized in that: Collect the partial pressure of carbon dioxide in the air , and the partial pressure of carbon dioxide Perform correlation analysis to generate the solubility of carbon dioxide in water , the formula based on is: ； in, is Henry's constant, is the partial pressure of carbon dioxide in the air; Solubility of carbon dioxide in water and dissociation constant Correlation analysis is performed to generate the hydrogen ion concentration H, based on the formula: ； in, is the carbon dioxide dissociation constant, which is obtained by querying the dissociation constant table. The hydrogen ion concentration H is used to reflect the concentration of hydrogen ions produced after carbon dioxide dissolves and dissociates during the polymer synthesis reaction.

5. The data-driven polymer material reverse design method according to claim 4, characterized in that: The correlation analysis of hydrogen ion concentration is carried out to generate hydrogen ions that affect the reaction rate HF, based on the formula: ; in, is the hydrogen ion reaction weight factor, is the weight factor of the pH reaction of the reaction solution, , hydrogen ions affect the reaction rate HF is used to reflect the reaction rate of by-products produced by the reaction of carbon dioxide in the process of polymer synthesis reaction.

6. The data-driven polymer material reverse design method according to claim 1, characterized in that: The correlation analysis of the reaction rate HF affected by hydrogen ions and the reaction rate YF of oxygen byproducts was performed to generate the accurate evaluation index GHZ for polymer synthesis, based on the formula: ； The polymer synthesis accuracy evaluation index GHZ is used to reflect the purity of the target product of polymer synthesis caused by the influence of carbon dioxide and oxygen.

7. The data-driven polymer material reverse design method according to claim 1, characterized in that: Purity Threshold Set to 5.61, the synthetic accuracy evaluation index GHZ and purity threshold For comparison, when When , the output polymer synthesis purity level is level 2, indicating that the purity of the product generated by the polymer synthesis reaction is unqualified and cannot be used for reverse design experiments; when When , the output polymer synthesis purity level is level one, indicating that the purity of the product generated by the polymer synthesis reaction is qualified and can be used for reverse design experiments.

8. A data-driven polymer material reverse design device, used to execute the data-driven polymer material reverse design method according to claim 1, characterized in that: include: Air parameter collection module, used for collecting air parameters; The oxygen reaction rate experiment module is used to conduct N oxygen reaction rate experiments at room temperature. The reactant solutions in each polymer synthesis reaction process are placed in different concentrations of oxygen for reaction, and the synthesis time, initial oxygen concentration, and final oxygen concentration are collected; The oxygen reaction rate analysis module is used to perform correlation analysis on synthesis time, initial oxygen concentration, and final oxygen concentration to generate the oxygen reaction rate ; The oxygen byproduct reaction rate analysis module is used to perform correlation analysis on air parameters, generate reaction oxygen concentration, and analyze the reaction oxygen concentration and oxygen reaction rate. Perform correlation analysis to generate the oxygen byproduct reaction rate YF; Carbon dioxide partial pressure collection module, used to collect the partial pressure of carbon dioxide in the air; The hydrogen ion effect reaction rate analysis module is used to perform correlation analysis on the partial pressure of carbon dioxide to generate the solubility of carbon dioxide in water, and to perform correlation analysis in combination with the dissociation constant to generate the hydrogen ion concentration, and further analyze to generate the hydrogen ion effect reaction rate HF; Comprehensive analysis module, used to conduct correlation analysis on the reaction rate HF affected by hydrogen ions and the reaction rate YF of oxygen byproducts, and generate the accurate evaluation index GHZ for polymer synthesis; The output module is used to compare the synthesis accuracy evaluation index GHZ with the purity threshold and output the polymer synthesis purity grade.

Images