Single-bond polymer irradiation damage calculation method, device, equipment and medium

Abstract

The invention discloses a single-bond polymer irradiation damage calculation method, device, equipment and medium, and relates to the technical field of polymer irradiation damage calculation, and the method comprises the following steps: determining the microscopic section type of gamma ray and single-bond polymer; the irradiation damage of the gamma ray to the single-bond polymer is equivalent to the action probability of the gamma ray to the covalent bond; according to the bond forming structure data of the different covalent bonds, the bond breaking probability of the gamma ray to the different covalent bonds is obtained; and obtaining the initial free radical concentration according to the total deposition energy and the bond breaking probabilities of different covalent bonds. According to the method, the action probability of gamma rays on extranuclear electrons of nuclide atoms forming covalent bonds in the single-bond polymer is established, distribution of irradiation damage of the gamma rays in the polymer on various covalent bonds can be calculated, and the probability of covalent bond breaking caused by the irradiation damage can be accurately calculated; and the quantitative relation between the free radical concentration and the material absorbed dose is obtained.

Description

Technical Field

[0001] The present invention relates to the technical field of polymer radiation damage calculation, and in particular to a single-bond polymer radiation damage calculation method, device, equipment and medium. Background Art

[0002] When polymer materials are used in a radiation environment, radiation reactions such as radiation degradation, cross-linking, and grafting will occur. Generally, radiation with different radiation doses produces different radiation reactions on the same material or different materials. Studies have shown that when radiation degradation is dominant, the mechanical properties of the material decrease with the increase of radiation dose, and when radiation cross-linking is dominant, the mechanical properties of the material increase with the increase of radiation dose. At the same time, the hydrogen element in the polymer will also volatilize in the form of hydrogen, which will cause changes in the radiation shielding properties of the material. The existing radiation model predicts the corresponding radiation damage mechanism through experimental methods, and the radiation damage of polymers has two stages: the generation of free radicals by radiation damage and the recombination of free radicals.

[0003] In a radiation environment, the extranuclear electrons that make up the chemical bonds in single-bond polymer molecules directly interact with γ rays or secondary electrons generated by γ rays to form radiation damage, that is, free radicals and gases are generated. Therefore, the degree of γ-ray radiation damage to polymers can be evaluated by analyzing the types and quantities of irradiation products. Polyethylene is a high-molecular single-bond polymer material with carbon-carbon bonds as the skeleton and carbon-hydrogen bonds as the side chains. Irradiation of polyethylene by neutrons, γ rays and electron beams will cause the breakage of carbon-carbon bonds and carbon-hydrogen bonds, that is, the generation of free radicals, such as alkyl radicals, allyl radicals, hydrogen and carbon clusters. Studies have shown that the different quantities and proportions of the generated products have different effects on the properties of polyethylene. Therefore, the degree of γ-ray radiation damage to polymers can be evaluated by analyzing the types and quantities of irradiation products. The damage effect of γ-rays on polyethylene can be considered from three levels, namely, the effect of rays on extranuclear electrons, the effect of rays on covalent bonds, and the changes in the macroscopic properties of the material. Exploring the bond breaking rules of single-bond polymer materials induced by gamma rays and clarifying the changes in the molecular structure of materials during irradiation have guiding significance for studying the mechanical properties and radiation resistance of single-bond polymer-based composite shielding materials during their service in radiation environments.

[0004] The irradiation model of polyethylene is mainly the irradiation breakage and the polymerization of free radicals after the breakage, that is, the breakage and recombination of the main chain and the side chain. The polymerization includes cross-linking, grafting and oxidation. First, polyethylene produces alkyl radicals, allyl radicals and hydrogen when irradiated with radiation. Researchers believe that both carbon-carbon bonds and carbon-hydrogen bonds will break. Secondly, the free radicals will decay. The decay mechanisms are mainly: (1) intramolecular recombination, resulting in unsaturated trans-vinyl groups; (2) intermolecular recombination, forming a cross-linked network; (3) alkyl groups can migrate to the unsaturated allylic position to form allyl radicals and polyene radicals. To this end, the researchers established a theoretical model for the generation and decay of free radicals. The model is an exponential model, that is, the number of free radicals in dynamic equilibrium is exponentially related to the dose, as shown in the following formula: ; This theoretical model requires experimental data to obtain the attenuation coefficient and initial free radicals, and then predict the corresponding number of free radicals under a certain dose. This model makes it difficult to predict the changes in the molecular structure of the material during irradiation through calculation.

[0005] Therefore, existing research is mainly based on single-bond polymer irradiation experiments, and the possible irradiation mechanism is inferred based on the free radicals and gas types generated by irradiation. It is difficult to accurately calculate the probability of covalent bond breaking caused by irradiation damage; secondly, the quantitative relationship between the free radicals generated by irradiation and the dose in existing research is also the overall predicted value of the theoretical model, and it is difficult to obtain the quantitative relationship between the free radical concentration and the material absorbed dose. Summary of the invention

[0006] The present invention provides a method, device, equipment and medium for calculating radiation damage of a single-bond polymer, which solves the problem that existing research is mainly based on single-bond polymer radiation experiments, and the possible radiation mechanism is speculated according to the free radicals and gas types generated by the radiation, and it is difficult to accurately calculate the probability of covalent bond breaking caused by radiation damage, and it is difficult to obtain the quantitative relationship between the free radical concentration and the material absorbed dose.

[0007] The present invention provides a method for calculating radiation damage of a single-bond polymer, comprising the following steps: Based on the interaction principle between γ-rays and single-bond polymers, the microscopic cross-section type of γ-rays and single-bond polymers is determined; Based on the microscopic cross-section type, the irradiation damage of γ-rays to single-bond polymers is equivalent to the probability of γ-rays acting on covalent bonds. Obtain the bonding structure data of different covalent bonds in single-bond polymers, and obtain the probability of gamma rays acting on different covalent bonds based on the bonding structure data of different covalent bonds; According to the probability of gamma rays acting on different covalent bonds and the number of different covalent bonds in single-bond polymers, the probability of gamma rays breaking different covalent bonds is obtained; Obtain the total deposition energy of γ-rays in the single-bond polymer, and obtain the initial free radical concentration based on the total deposition energy and the bond breaking probability of different covalent bonds; An unirradiated model of single-bond polymers was constructed, and the initial free radical concentration was input into the unirradiated model to obtain the macroscopic properties of single-bond polymers with different degrees of irradiation damage.

[0008] Preferably, the microscopic cross-section type of the gamma ray and the single-bond polymer is a Compton effect cross-section.

[0009] Preferably, the probability of gamma rays acting on different covalent bonds is obtained based on the bonding structure data of different covalent bonds as shown in the following formula: ; In the formula, i and j They are the two nuclides that form the covalent bond. and They are i Nuclides and j The number of electrons in the outermost shell of the nuclide, and They are i Nuclides and j The number of electrons provided by the nuclide to form a covalent bond, and They are gamma rays and i Nuclides and j Microscopic cross section of the nuclide action, Is the gamma ray ij Probability of covalent bonding.

[0010] Preferably, the probability of γ-rays breaking different covalent bonds is obtained according to the probability of γ-rays acting on different covalent bonds and the number of different covalent bonds in the single-bond polymer as shown in the following formula: ; In the formula, For gamma rays ij The probability of covalent bond breaking, m and n The single bond polymer monomers ij Covalent bonds and jk The number of covalent bonds, For gamma rays ij The probability of covalent bonding, For gamma rays jk Probability of covalent bonding.

[0011] Preferably, the step of obtaining the total deposited energy of gamma rays in the single-bond polymer comprises the following steps: Establishing a polyethylene irradiation model by using a Monte Carlo program, wherein the polyethylene irradiation model includes a radiation source and a polyethylene irradiator; The total deposition energy of γ-rays in single-bond polymers was obtained according to the polyethylene irradiation model.

[0012] Preferably, the obtaining of the initial free radical concentration according to the total deposited energy and the bond breaking probability of different covalent bonds comprises the following steps: The absorbed dose of different covalent bonds is obtained based on the probability of breaking of different covalent bonds and the total deposition energy in the single-bond polymer; Obtain the bond energies of different covalent bonds, and obtain the number of broken covalent bonds according to the bond energies of different covalent bonds and the corresponding absorbed doses; The initial radical concentration is obtained based on the number of broken covalent bonds and the mass of single-bond polymers; The absorbed dose of different covalent bonds is obtained according to the breakage probability of different covalent bonds and the total deposition energy in the single-bond polymer as shown in the following formula: ; In the formula, for ij The total dose absorbed by covalent bonds, is the total deposition energy of the gamma ray interacting with the single-bond polymer, For gamma rays ij Probability of covalent bond breakage; The number of broken covalent bonds obtained according to the bond energy of different covalent bonds and the corresponding absorbed dose is shown in the following formula: ; In the formula, for ij The number of covalent bond breaks, for ij Bond energy of covalent bonds; The initial free radical concentration is obtained according to the number of broken covalent bonds and the mass of single-bond polymers as shown in the following formula: ; In the formula, is the initial free radical concentration, a is the mass of the single bond polymer, is the initial number of free radicals.

[0013] Preferably, constructing an unirradiated model of a single-bond polymer, inputting the initial free radical concentration into the unirradiated model, and obtaining the macroscopic properties of the single-bond polymer with different degrees of irradiation damage comprises the following steps: An initial structure is established by a molecular dynamics program, wherein the initial structure is not in an energy minimum state; The initial structure was optimized in sequence through geometric optimization, annealing kinetics optimization, NVT kinetics optimization and NPT kinetics optimization to obtain the unirradiated model of the single-bond polymer. The initial free radical concentration is input into the unirradiated model of the single-bond polymer to obtain the irradiated free radical model with different degrees of irradiation damage, and the macroscopic properties of the single-bond polymer with different degrees of irradiation damage are obtained.

[0014] A polymer radiation damage calculation device, comprising: A determination module, used for determining the microscopic cross-section type of the gamma ray and the single-bond polymer based on the interaction principle between the gamma ray and the single-bond polymer; An equivalent module is used to equate the irradiation damage of gamma rays to single-bond polymers to the probability of gamma rays acting on covalent bonds based on the microscopic cross-section type; An acquisition module is used to acquire bonding structure data of different covalent bonds in a single-bond polymer, and acquire the probability of gamma rays acting on different covalent bonds according to the bonding structure data of different covalent bonds; The first calculation module is used to obtain the bond breaking probability of different covalent bonds caused by gamma rays according to the action probability of gamma rays on different covalent bonds and the number of different covalent bonds in the single-bond polymer; The second calculation module is used to obtain the total deposition energy of the gamma ray in the single-bond polymer, and obtain the initial free radical concentration according to the total deposition energy and the bond breaking probability of different covalent bonds; The performance module is used to construct an unirradiated model of single-bond polymers, input the initial free radical concentration into the unirradiated model, and obtain the macroscopic properties of single-bond polymers with different degrees of irradiation damage.

[0015] A computer device comprises a memory, a processor and a computer program stored in the memory and executable on the processor, wherein the processor implements the above-mentioned method for calculating radiation damage of single-bond polymers when executing the program.

[0016] A computer-readable storage medium stores a computer program, and when the computer program is executed by a processor, the above-mentioned single-bond polymer radiation damage calculation method is implemented.

[0017] Compared with the prior art, the present invention has the following beneficial effects: The present invention first determines the microscopic cross-section type of gamma rays and single-bond polymers, and based on the microscopic cross-section type, the radiation damage of gamma rays to single-bond polymers is equivalent to the probability of gamma rays acting on covalent bonds, and the corresponding covalent bond absorption cross-section is obtained according to the bonding structure data of different covalent bonds, and the initial free radical concentration is obtained according to the total deposition energy and the probability of bond breaking of different covalent bonds. The present invention establishes the probability of gamma rays acting on the extranuclear electrons of the nuclides that constitute the covalent bonds in the single-bond polymers. The distribution of gamma-ray radiation damage in the polymer on various covalent bonds can be calculated through the probability of action, and the probability of covalent bond breaking caused by radiation damage can be accurately calculated. The present invention also obtains the total deposition energy of gamma rays in the single-bond polymer, obtains the initial free radical concentration according to the probability of bond breaking of different covalent bonds and the total deposition energy in the single-bond polymer, and obtains the quantitative relationship between the free radical concentration and the material absorbed dose. BRIEF DESCRIPTION OF THE DRAWINGS

[0018] In order to more clearly illustrate the embodiments of the present invention or the technical solutions in the prior art, the drawings required for use in the embodiments or the description of the prior art will be briefly introduced below. Obviously, the drawings described below are only some embodiments of the present invention. For ordinary technicians in this field, other drawings can be obtained based on these drawings without paying creative work.

[0019] Figure 1 It is a flow chart of a method for calculating radiation damage of a single-bond polymer of the present invention; Figure 2 It is a schematic diagram of the Compton effect of gamma rays and different covalent bonds of the present invention; in, Figure 2 (a) is the Compton effect of γ-rays and CH bonds. Figure 2 (b) is the Compton effect of γ-rays and CC bonds; Figure 3 It is a schematic diagram of the Monte Carlo irradiation model structure of the present invention; Figure 4 A schematic diagram of the process of analyzing the macroscopic properties of single-bond polymers according to the present invention; Figure 5 It is a schematic diagram of the structure of the radiation free radical model with different degrees of radiation damage of the present invention; Figure 6 It is a schematic diagram of the relationship between the Young's modulus, shear modulus, Poisson's ratio and bulk modulus of the present invention and the absorbed dose. DETAILED DESCRIPTION

[0020] The following will be combined with the drawings in the embodiments of the present invention to clearly and completely describe the technical solutions in the embodiments of the present invention. Obviously, the described embodiments are only part of the embodiments of the present invention, not all of the embodiments. Based on the embodiments of the present invention, all other embodiments obtained by ordinary technicians in this field without creative work are within the scope of protection of the present invention.

[0021] The first manifestation of γ-ray irradiation damage to single-bond polymers is structural change, namely the breaking of covalent bonds and the generation of free radicals. The mechanical properties are the changes in properties after damage.

[0022] The present invention provides a method for calculating the radiation damage of a single-bond polymer, referring to Figure 1 , mainly based on the microscopic cross-sectional data of radiation and single-bond polymers to obtain the covalent bond absorption cross-section (i.e., molecular cross-section), and calculate the probability of bond breaking of each covalent bond. Assuming that the absorbed dose is the radiation damage to polyethylene, the Monte Carlo program calculates the equivalent absorbed dose of radiation damage. This damage is manifested as the generation of free radicals at the molecular level, and a molecular dynamics radiation damage model is established. The model is optimized and the macroscopic performance of the single-bond polymer model is calculated. The specific steps include: Step 1: Based on the interaction principle between γ-rays and single-bond polymers, determine the microscopic cross-section type of γ-rays and single-bond polymers.

[0023] like Figure 2 As shown in (a), the energy is E γ The gamma ray is incident on the CH bond, such as Figure 2 As shown in (b), the energy is E γ When the gamma ray is incident on the CC bond, the interaction between the gamma ray and the single-bond polymer material mainly occurs in the photoelectric effect, Compton effect and electron pair effect, while within the energy range of the fission gamma ray, the main effect is the Compton effect, that is, the gamma ray acts on the outermost electrons of the nuclide nucleus with equal probability. Therefore, the Compton effect cross section is composed of the microscopic cross section of the gamma ray and each electron in the outermost layer of the nucleus.

[0024] The second step is to equate the γ-ray damage to single-bond polymers to the probability of γ-ray action on covalent bonds based on the microscopic cross-section type.

[0025] When only the Compton effect is considered, the ionizing radiation damage of gamma rays to single-bond polymer materials is equivalent to the probability of gamma rays acting on the extranuclear electrons of the nuclides that constitute the covalent bonds (the probability of gamma rays acting on the covalent bonds), that is, the covalent bond absorption cross section.

[0026] Step 3: Obtain the bonding structure data of different covalent bonds in single-bond polymers, and obtain the probability of gamma rays acting on different covalent bonds based on the bonding structure data of different covalent bonds.

[0027] Obtain the bonding structure data of different covalent bonds in single-bond polymers. The above interaction probability can be calculated by the Compton cross section. The calculation formula is: (1); In the formula, i and j They are the two nuclides that form the covalent bond. and They are i Nuclides and j The number of electrons in the outermost shell of the nuclide, and They are i Nuclides and j The number of electrons provided by the nuclide to form a covalent bond, and They are gamma rays and i Nuclides and j Microscopic cross section of the nuclide action, Is the gamma ray ij Probability of covalent bonding.

[0028] Step 4: Obtain the probability of γ-rays breaking different covalent bonds based on the probability of γ-rays acting on different covalent bonds and the number of different covalent bonds in the single-bond polymer.

[0029] Nuclide i and nuclides j The covalent bonds formed are named ij , normalized, ij The probability of breaking a covalent bond is: (2); In the formula, For gamma rays ij The probability of covalent bond breaking, m and n The single bond polymer monomers ij Covalent bonds and jk The number of covalent bonds, For gamma rays ij The probability of covalent bonding, For gamma rays jk Probability of covalent bonding.

[0030] Step 5: Obtain the total deposition energy of γ rays in the single-bond polymer, and obtain the initial free radical concentration based on the total deposition energy and the bond breaking probability of different covalent bonds.

[0031] In this embodiment, the single-bond polymer is polyethylene, and the following description will be made using polyethylene.

[0032] The polyethylene irradiation model was established by MCNP Monte Carlo program to calculate the equivalent absorbed dose of polyethylene irradiation damage. The model consists of a radiation source and a polyethylene irradiator. The polyethylene irradiator adopts an amorphous polyethylene model with a size of 10cm×10cm×5cm and a density of 0.84g / cm 3 The radiation source is a single-energy gamma-ray surface source with a size of 10cm×10cm. The model is as follows Figure 3 shown.

[0033] The irradiation damage of gamma rays to polyethylene is ionization damage, which is manifested as the breaking of covalent bonds to produce free radicals. Assuming that all the energy lost by the gamma rays interacting with polyethylene is absorbed by the covalent bonds, the energy equivalent method is used to distribute the doses absorbed by various covalent bonds according to the probability of breaking, that is: (3); In the formula, for ij The total dose absorbed by covalent bonds, is the total deposition energy of the gamma ray interacting with the single-bond polymer, For gamma rays ij Probability of covalent bond breaking.

[0034] The energy of fission gamma rays ranges from several hundred keV to several MeV, while the bond energy of a single covalent bond is about 2-6 eV. Gamma rays within this energy range can break covalent bonds. ij The formula for calculating the number of covalent bond breaks is: (4); In the formula, for ij The number of covalent bond breaks, for ij The bond energy of a covalent bond.

[0035] When γ-rays are irradiated on polyethylene, one covalent bond breaks and two free radicals are generated. The initial free radical concentration is: (5); In the formula, is the initial free radical concentration, a is the mass of the single bond polymer, is the initial number of free radicals.

[0036] Step 6: Construct an unirradiated model of a single-bond polymer sample.

[0037] Reference Figure 4The initial structure is established by molecular dynamics program. The initial structure is a model without various ensemble optimizations. The model is not yet in a stable state, that is, it is not in a state of minimum energy. Therefore, it needs to be optimized to reach a stable state with minimum energy. The optimization steps mainly include: (1) Geometry optimization.

[0038] (2) Optimization of annealing kinetics.

[0039] (3) NVT dynamics optimization. NVT is a canonical ensemble, which means it has a certain number of particles N, volume V, and temperature T.

[0040] (4) NPT kinetic optimization. NPT is an isothermal and isobaric ensemble, which means it has a certain number of particles N, pressure P, and temperature T.

[0041] The unirradiated sample in equilibrium state is obtained, and the equilibrium (stable) model of the unirradiated molecular dynamics of the single-bond polymer sample is obtained, and the performance analysis is carried out based on this model.

[0042] Step 7: Input the initial free radical concentration into the non-irradiated model to obtain the irradiated free radical model with different degrees of irradiation damage, and calculate the macroscopic properties of the irradiated damaged polymer.

[0043] Based on the above-mentioned polyethylene model in equilibrium, irradiation treatment is performed. The treatment method is as follows: according to the absorbed dose and the probability of covalent bond breakage calculated by the Monte Carlo method, the free radical concentration is calculated, and the free radical concentration is input into the unirradiated model to obtain the polyethylene model after irradiation treatment. Steps (1), (2), (3) and (4) are optimized again to obtain irradiated free radical models with different degrees of irradiation damage, such as Figure 5 On this basis, the macroscopic properties of irradiated damaged polyethylene were calculated in a molecular dynamics program.

[0044] Example 1 1MeV γ-ray irradiated polyethylene: (1) Polyethylene contains C atoms and H atoms. The Compton cross section of polyethylene irradiated by 1 MeV γ-rays is and (microscopic cross section) are 1.268 barns / atom and 0.2114 barns / atom respectively.

[0045] (2) The covalent bond absorption cross section of polyethylene is calculated according to formula (1), and the CC absorption cross section and CH absorption cross section are 0.634 barns / bond and 0.5284 barns / bond, respectively.

[0046] (3) According to formula (2), when the covalent bond breaks, the probability of CC breaking and the probability of CH breaking are 0.3750 and 0.6250 respectively.

[0047] (4) Monte Carlo program calculated that the absorbed dose of 10 cm × 10 cm × 10 cm amorphous polyethylene irradiated with 1 MeV is 3.04 × 10 -4 MeV / g; CC and CH absorb 1.14×10 -4 MeV / g and 1.90×10 -4 MeV / g.

[0048] (5) Calculate the free radical concentration according to equations (4) and (5).

[0049] (6) The free radical concentration is used as the input of the unirradiated model to establish the initial structure.

[0050] Example 2 0.5MeV γ-ray irradiated polyethylene: (1) Polyethylene contains C atoms and H atoms. The Compton cross section of polyethylene irradiated by 0.5 MeV γ-rays is and (microscopic cross section) are 1.735 barns / atom and 0.2893 barns / atom respectively.

[0051] (2) The covalent bond absorption cross section of polyethylene is calculated according to formula (1), and the CC absorption cross section and CH absorption cross section are 0.8675 barns / bond and 0.72305 barns / bond, respectively.

[0052] (3) According to formula (2), when the covalent bond breaks, the probabilities of CC breakage and CH breakage are 0.3450 and 0.6550 respectively.

[0053] (4) Monte Carlo program calculated that the absorbed dose of 0.5 MeV irradiated polyethylene (10 cm × 10 cm × 10 cm) amorphous polyethylene is 1.65 × 10 -4 MeV / g; CC and CH absorb 5.6925×10 -3 MeV / g and 1.08075×10 -4 MeV / g.

[0054] (5) Calculate the free radical concentration according to equations (4) and (5).

[0055] (6) The free radical concentration is used as the input of the unirradiated model to establish the initial structure.

[0056] The relationship between the mechanical properties of polyethylene and the absorbed dose is as follows Figure 6 As shown, according to Figure 6 It can be seen that when polyethylene is irradiated with γ-rays, the initial free radicals generated increase with the increase of absorbed dose, which leads to the decrease of mechanical properties of polyethylene.

[0057] Based on the same inventive concept, the present invention also provides a single-bond polymer radiation damage calculation device, including a determination module, an equivalent module, an acquisition module, a first calculation module, a second calculation module and a performance module.

[0058] The determination module is used to determine the microscopic cross-section type of the gamma ray and the single-bond polymer based on the interaction principle between the gamma ray and the single-bond polymer.

[0059] The equivalence module is used to convert the γ-ray irradiation damage to single-bond polymers into the probability of γ-ray acting on covalent bonds based on the microscopic cross-section type.

[0060] The acquisition module is used to obtain the bonding structure data of different covalent bonds in the single-bond polymer, and obtain the probability of gamma rays acting on different covalent bonds according to the bonding structure data of different covalent bonds.

[0061] The first calculation module is used to obtain the bond breaking probability of different covalent bonds caused by the gamma ray according to the action probability of the gamma ray on different covalent bonds and the number of different covalent bonds in the single-bond polymer.

[0062] The second calculation module is used to obtain the total deposition energy of the gamma ray in the single-bond polymer, and to obtain the initial free radical concentration according to the total deposition energy and the bond breaking probability of different covalent bonds.

[0063] The performance module is used to construct an unirradiated model of single-bond polymers, input the initial free radical concentration into the unirradiated model, and obtain the macroscopic properties of single-bond polymers with different degrees of irradiation damage.

[0064] The present invention also provides a computer device, including a memory, a processor, and a computer program stored in the memory and executable on the processor. When the processor executes the program, the above-mentioned single-bond polymer radiation damage calculation method is implemented.

[0065] The present invention also provides a computer-readable storage medium, wherein the storage medium stores a computer program, and when the computer program is executed by a processor, the above-mentioned method for calculating radiation damage of single-bond polymers is implemented.

[0066] Although the preferred embodiments of the present invention have been described, those skilled in the art may make other changes and modifications to these embodiments once they have learned the basic creative concept. Therefore, the appended claims are intended to be interpreted as including the preferred embodiments and all changes and modifications that fall within the scope of the present invention.

[0067] Obviously, those skilled in the art may make various changes and modifications to the present invention without departing from the spirit and scope of the present invention. Thus, if these modifications and variations of the present invention fall within the scope of the claims of the present invention and their equivalents, the present invention is also intended to include these modifications and variations.

Claims

1. A method for calculating radiation damage of single-bond polymers, characterized in that: The following steps are involved: Based on the interaction principle between γ-rays and single-bond polymers, the microscopic cross-section type of γ-rays and single-bond polymers is determined; Based on the microscopic cross-section type, the irradiation damage of γ-rays to single-bond polymers is equivalent to the probability of γ-rays acting on covalent bonds. Obtain the bonding structure data of different covalent bonds in single-bond polymers, and obtain the probability of gamma rays acting on different covalent bonds based on the bonding structure data of different covalent bonds; According to the probability of gamma rays acting on different covalent bonds and the number of different covalent bonds in single-bond polymers, the probability of gamma rays breaking different covalent bonds is obtained; Obtain the total deposition energy of γ-rays in the single-bond polymer, and obtain the initial free radical concentration based on the total deposition energy and the bond breaking probability of different covalent bonds; An unirradiated model of single-bond polymers was constructed, and the initial free radical concentration was input into the unirradiated model to obtain the macroscopic properties of single-bond polymers with different degrees of irradiation damage.

2. A method for calculating radiation damage of a single-bond polymer as claimed in claim 1, characterized in that: The microscopic cross-section type of the gamma ray and the single-bond polymer is a Compton effect cross-section.

3. A method for calculating radiation damage of a single-bond polymer as claimed in claim 1, characterized in that: The probability of gamma rays acting on different covalent bonds according to the bonding structure data of different covalent bonds is obtained as follows: ； In the formula, i and j They are the two nuclides that form the covalent bond. and They are i Nuclides and j The number of electrons in the outermost shell of the nuclide, and They are i Nuclides and j The number of electrons provided by the nuclide to form a covalent bond, and They are gamma rays and i Nuclides and j Microscopic cross section of the nuclide action, Is the gamma ray ij Probability of covalent bonding.

4. A method for calculating radiation damage of a single-bond polymer as claimed in claim 3, characterized in that: The bond breaking probability of gamma rays on different covalent bonds is obtained according to the action probability of gamma rays on different covalent bonds and the number of different covalent bonds in the single-bond polymer as shown in the following formula: ； In the formula, For gamma rays ij The probability of covalent bond breaking, m and n The single bond polymer monomers ij Covalent bonds and jk The number of covalent bonds, For gamma rays ij The probability of covalent bonding, For gamma rays jk Probability of covalent bonding.

5. The method for calculating radiation damage of a single-bond polymer according to claim 1, characterized in that: The method of obtaining the total deposited energy of gamma rays in the single-bond polymer comprises the following steps: Establishing a polyethylene irradiation model by using a Monte Carlo program, wherein the polyethylene irradiation model includes a radiation source and a polyethylene irradiator; The total deposition energy of γ-rays in single-bond polymers was obtained according to the polyethylene irradiation model.

6. A method for calculating radiation damage of a single-bond polymer as claimed in claim 5, characterized in that: The method of obtaining the initial free radical concentration according to the total deposition energy and the bond breaking probability of different covalent bonds comprises the following steps: The absorbed dose of different covalent bonds is obtained based on the probability of breaking of different covalent bonds and the total deposition energy in the single-bond polymer; Obtain the bond energies of different covalent bonds, and obtain the number of broken covalent bonds according to the bond energies of different covalent bonds and the corresponding absorbed doses; The initial radical concentration is obtained based on the number of broken covalent bonds and the mass of single-bond polymers; The absorbed dose of different covalent bonds is obtained according to the breakage probability of different covalent bonds and the total deposition energy in the single-bond polymer as shown in the following formula: ； In the formula, for ij The total dose absorbed by covalent bonds, is the total deposition energy of the gamma ray interacting with the single-bond polymer, For gamma rays ij Probability of covalent bond breakage; The number of broken covalent bonds obtained according to the bond energy of different covalent bonds and the corresponding absorbed dose is shown in the following formula: ； In the formula, for ij The number of covalent bond breaks, for ij Bond energy of covalent bonds; The initial free radical concentration is obtained according to the number of broken covalent bonds and the mass of single-bond polymers as shown in the following formula: ； In the formula, is the initial free radical concentration, a is the mass of the single bond polymer, is the initial number of free radicals.

7. A method for calculating radiation damage of a single-bond polymer as claimed in claim 1, characterized in that: Constructing an unirradiated model of a single-bond polymer, inputting the initial free radical concentration into the unirradiated model, and obtaining the macroscopic properties of the single-bond polymer with different degrees of irradiation damage, including the following steps: An initial structure is established by a molecular dynamics program, wherein the initial structure is not in an energy minimum state; The initial structure was optimized in sequence through geometric optimization, annealing kinetics optimization, NVT kinetics optimization and NPT kinetics optimization to obtain the unirradiated model of the single-bond polymer. The initial free radical concentration is input into the unirradiated model of the single-bond polymer to obtain the irradiated free radical model with different degrees of irradiation damage, and the macroscopic properties of the single-bond polymer with different degrees of irradiation damage are obtained.

8. A single-bond polymer radiation damage calculation device, characterized in that: include: A determination module, used for determining the microscopic cross-section type of the gamma ray and the single-bond polymer based on the interaction principle between the gamma ray and the single-bond polymer; An equivalent module is used to equate the irradiation damage of gamma rays to single-bond polymers to the probability of gamma rays acting on covalent bonds based on the microscopic cross-section type; An acquisition module is used to acquire bonding structure data of different covalent bonds in a single-bond polymer, and acquire the probability of gamma rays acting on different covalent bonds according to the bonding structure data of different covalent bonds; The first calculation module is used to obtain the bond breaking probability of different covalent bonds caused by gamma rays according to the action probability of gamma rays on different covalent bonds and the number of different covalent bonds in the single-bond polymer; The second calculation module is used to obtain the total deposition energy of the gamma ray in the single-bond polymer, and obtain the initial free radical concentration according to the total deposition energy and the bond breaking probability of different covalent bonds; The performance module is used to construct an unirradiated model of single-bond polymers, input the initial free radical concentration into the unirradiated model, and obtain the macroscopic properties of single-bond polymers with different degrees of irradiation damage.

9. A computer device, characterized in that: The method comprises a memory, a processor and a computer program stored in the memory and executable on the processor, wherein when the processor executes the program, the method for calculating radiation damage of a single-bond polymer as described in any one of claims 1 to 7 is implemented.

10. A computer-readable storage medium, characterized in that: The storage medium stores a computer program, and when the computer program is executed by a processor, the method for calculating radiation damage of a single-bond polymer as described in any one of claims 1 to 7 is implemented.

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