A Method, Device, Equipment and Medium for Calculating Irradiation Damage of a Single-Bond Polymer

Abstract

The present invention discloses a single-bond polymer irradiation damage calculation method, device, equipment and medium, which relates to the technical field of polymer irradiation damage calculation, and includes the following steps: determining the microscopic cross-section type of γ-rays and single-bond polymers; equating the irradiation damage of γ-rays to single-bond polymers to the action probability of γ-rays on covalent bonds; obtaining the bond-breaking probability of γ-rays on different covalent bonds according to the bonding structure data of different covalent bonds; and obtaining the initial radical concentration according to the total deposited energy and the bond-breaking probability of different covalent bonds. The present invention establishes the action probability of γ-rays on the extranuclear electrons of the nuclide atomic nuclei that form covalent bonds in single-bond polymers, can calculate the distribution of irradiation damage of γ-rays in polymers on various covalent bonds, accurately calculates the bond-breaking probability of covalent bonds caused by irradiation damage, and obtains the quantitative relationship between the radical concentration and the material absorption dose.

Description

Technical Field

[0001] The present invention relates to the technical field of polymer irradiation damage calculation, and particularly to a method, device, equipment and medium for calculating the irradiation damage of single-bond polymers. Background Art

[0002] When polymer materials are in service in a radiation environment, irradiation reactions such as irradiation degradation, crosslinking, and grafting will occur. Generally, rays with different irradiation doses produce different irradiation reactions on the same material or different materials. Research shows that when irradiation degradation dominates, the mechanical properties of the material decrease with the increase of the irradiation dose, and when irradiation crosslinking dominates, the mechanical properties of the material increase with the increase of the irradiation dose. At the same time, the hydrogen element in the polymer will volatilize in the form of hydrogen gas, which will cause changes in the ray shielding performance of the material. Existing irradiation models predict the corresponding irradiation damage mechanism through experimental methods, and there are two stages in the irradiation damage of polymers, namely the generation of free radicals and the recombination of free radicals.

[0003] In a radiation environment, the outer electrons of the chemical bonds within the single-bond polymer molecules directly interact with γ-rays or secondary electrons generated by γ-rays to form irradiation damage, that is, free radicals and gases are generated. Therefore, the degree of irradiation damage of γ-rays to polymers can be evaluated by analyzing the types and quantities of irradiation products. Polyethylene is a high-molecular single-bond polymer material with a carbon-carbon bond as the backbone and carbon-hydrogen bonds as the side chains. Irradiation of polyethylene with neutrons, γ-rays, electron beams, etc. will cause the breakage of carbon-carbon bonds and carbon-hydrogen bonds, that is, free radicals such as alkyl radicals, allyl radicals, hydrogen gas, and carbon clusters are generated. Research shows that the different quantities and proportions of the generated products lead to different effects on the properties of polyethylene. Therefore, the degree of irradiation damage of γ-rays 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 aspects, namely the interaction between the rays and the outer electrons, the interaction between the rays and the covalent bonds, and the change of the macroscopic properties of the material. Exploring the bond-breaking law of γ-rays on single-bond polymer materials and understanding the change of the molecular structure of the material during the ray irradiation process are of guiding significance for studying the mechanical properties and anti-irradiation properties of single-bond polymer-based composite shielding materials during their service in a radiation environment.

[0004] The irradiation model of polyethylene mainly involves irradiation fracture and the polymerization of free radicals after fracture, that is, the fracture and recombination of the main chain and side chains. Polymerization includes crosslinking, grafting, and oxidation, etc. First, polyethylene is irradiated by rays to produce products such as alkyl free radicals, allyl free radicals, and hydrogen gas. Researchers believe that both carbon-carbon bonds and carbon-hydrogen bonds will break. Second, free radicals will decay, and the decay mechanisms mainly include: (1) intramolecular recombination, resulting in unsaturated trans vinyl groups; (2) intermolecular recombination, forming a crosslinked network; (3) alkyl groups can migrate to unsaturated allyl positions, forming allyl free radicals and polyene free radicals, etc. For this reason, researchers have established a theoretical model for the generation and decay of free radicals. This model is an exponential model, that is, the number of free radicals in dynamic equilibrium has an exponential relationship with the dose, as shown in the following formula:

[0005] ;

[0006] This theoretical model needs to obtain the decay coefficient and initial free radicals through experimental data, and then predict the corresponding number of free radicals at a certain dose. It is difficult to predict the change of the molecular structure of the material during the irradiation process through calculation.

[0007] Therefore, existing research is mainly based on the irradiation experiments of single bond polymers. Based on the free radicals and gas types generated by irradiation, etc., the possible irradiation mechanisms are speculated. It is difficult to accurately calculate the covalent bond breaking probability 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 absorption dose. Summary of the Invention

[0008] The present invention provides a method, device, equipment, and medium for calculating the irradiation damage of single bond polymers, which solves the problems that existing research is mainly based on the irradiation experiments of single bond polymers, and it is difficult to accurately calculate the covalent bond breaking probability caused by irradiation damage based on the free radicals and gas types generated by irradiation, etc., and it is difficult to obtain the quantitative relationship between the free radical concentration and the material absorption dose.

[0009] The present invention provides a method for calculating the irradiation damage of single bond polymers, including the following steps:

[0010] 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;

[0011] Based on the microscopic cross-section type, equivalent the irradiation damage of γ rays to single bond polymers to the action probability of γ rays on covalent bonds;

[0012] Obtain the bonding structure data of different covalent bonds in the single bond polymer, and obtain the action probability of γ rays on different covalent bonds according to the bonding structure data of different covalent bonds;

[0013] Obtain the bond-breaking probability of γ-rays for different covalent bonds according to the action probability of γ-rays on different covalent bonds and the number of different covalent bonds in the single-bond polymer;

[0014] Obtain the total deposited energy of γ-rays in the single-bond polymer, and obtain the initial radical concentration according to the total deposited energy and the bond-breaking probability of different covalent bonds;

[0015] Construct an unirradiated model of the single-bond polymer, input the initial radical concentration into the unirradiated model, and obtain the macroscopic properties of the single-bond polymer with different degrees of irradiation damage.

[0016] Preferably, the microscopic cross-section type of the γ-rays and the single-bond polymer is the Compton effect cross-section.

[0017] Preferably, the method for obtaining the action probability of γ-rays on different covalent bonds according to the bonding structure data of different covalent bonds is as follows:

[0018] ;

[0019] In the formula, i and j are respectively two nuclides constituting the covalent bond, and are respectively i the number of outermost electrons of the nuclide and j the nuclide, and are respectively i the number of electrons provided by the nuclide and j the nuclide to form the covalent bond, and are respectively the microscopic cross-sections of the interaction between γ-rays and i the nuclide and j the nuclide, is the action probability of γ-rays on ij the covalent bond.

[0020] Preferably, the method for obtaining the bond-breaking probability of γ-rays for different covalent bonds according to the action probability of γ-rays on different covalent bonds and the number of different covalent bonds in the single-bond polymer is as follows:

[0021] ;

[0022] In the formula, is the bond-breaking probability of γ-rays on ij the covalent bond, m and n are respectively ij the number of jk covalent bonds and is the action probability of γ-rays on ij covalent bonds, is the action probability of γ-rays on jk covalent bonds.

[0023] Preferably, the obtaining of the total deposited energy of γ-rays in the single-bond polymer includes the following steps:

[0024] Establish a polyethylene irradiation model through a Monte Carlo program, where the polyethylene irradiation model includes a radiation source and a polyethylene irradiator;

[0025] Obtain the total deposited energy of γ-rays in the single-bond polymer according to the polyethylene irradiation model.

[0026] Preferably, the obtaining of the initial radical concentration according to the total deposited energy and the bond-breaking probabilities of different covalent bonds includes the following steps:

[0027] Obtain the absorbed doses of different covalent bonds according to the bond-breaking probabilities of different covalent bonds and the total deposited energy in the single-bond polymer;

[0028] Obtain the bond energies of different covalent bonds, and obtain the number of broken bonds of different covalent bonds according to the bond energies of different covalent bonds and the corresponding absorbed doses;

[0029] Obtain the initial radical concentration according to the number of broken bonds of different covalent bonds and the mass of the single-bond polymer;

[0030] The obtaining of the absorbed doses of different covalent bonds according to the bond-breaking probabilities of different covalent bonds and the total deposited energy in the single-bond polymer is shown by the following formula:

[0031] ;

[0032] In the formula, is ij the total dose absorbed by the covalent bond, is the total deposited energy of the interaction between γ-rays and the single-bond polymer, is the action of γ-rays on ij the covalent bond breaking probability;

[0033] The obtaining of the number of broken bonds of different covalent bonds according to the bond energies of different covalent bonds and the corresponding absorbed doses is shown by the following formula:

[0034] ;

[0035] In the formula, is ij the number of broken covalent bonds, is ij the bond energy of the covalent bond;

[0036] The initial radical concentration is obtained according to the number of broken covalent bonds and the mass of the single-bond polymer as shown in the following formula:

[0037] ;

[0038] In the formula, is the initial radical concentration, a is the mass of the single-bond polymer, is the number of initial radicals.

[0039] Preferably, an unirradiated model of the single-bond polymer is constructed, and the initial radical concentration is input into the unirradiated model to obtain the macroscopic properties of the single-bond polymer with different degrees of irradiation damage, including the following steps:

[0040] An initial structure is established through a molecular dynamics program, and the initial structure is not in the minimum energy state;

[0041] The initial structure is optimized successively through geometric optimization, annealing kinetic optimization, NVT kinetic optimization, and NPT kinetic optimization to obtain an unirradiated model of the single-bond polymer;

[0042] The initial radical concentration is input into the unirradiated model of the single-bond polymer to obtain an irradiated 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.

[0043] A polymer irradiation damage calculation device includes:

[0044] A determination module, configured to determine the microscopic cross-section type of γ-rays and single-bond polymers based on the interaction principle between γ-rays and single-bond polymers;

[0045] An equivalence module, configured to equate the irradiation damage of γ-rays to single-bond polymers to the action probability of γ-rays on covalent bonds based on the microscopic cross-section type;

[0046] An acquisition module, configured to acquire the bonding structure data of different covalent bonds in the single-bond polymer, and obtain the action probability of γ-rays on different covalent bonds according to the bonding structure data of different covalent bonds;

[0047] A first calculation module, configured to obtain the bond-breaking probability of γ-rays on different covalent bonds according to the action probability of γ-rays on different covalent bonds and the number of different covalent bonds in the single-bond polymer;

[0048] A second calculation module, configured to obtain the total deposited energy of γ-rays in the single-bond polymer, and obtain the initial radical concentration according to the total deposited energy and the bond-breaking probability of different covalent bonds;

[0049] A performance module is used to construct an unirradiated model of a single-bond polymer, input the initial radical concentration into the unirradiated model, and obtain the macroscopic properties of the single-bond polymer with different degrees of irradiation damage.

[0050] A computer device includes a memory, a processor, and a computer program stored on the memory and executable on the processor. When the processor executes the program, the above-mentioned method for calculating the irradiation damage of a single-bond polymer is implemented.

[0051] A computer-readable storage medium stores a computer program, and when the computer program is executed by a processor, the above-mentioned method for calculating the irradiation damage of a single-bond polymer is implemented.

[0052] Compared with the prior art, the beneficial effects of the present invention are as follows:

[0053] The present invention first determines the microscopic cross-section type of γ-rays and single-bond polymers, and based on the microscopic cross-section type, the irradiation damage of γ-rays to single-bond polymers is equivalent to the action probability of γ-rays on covalent bonds. The corresponding covalent bond absorption cross-section is obtained according to the bonding structure data of different covalent bonds, and the initial radical concentration is obtained according to the total deposited energy and the bond-breaking probability of different covalent bonds. The present invention establishes the action probability of γ-rays on the extranuclear electrons of the nuclide atomic nuclei that form covalent bonds in single-bond polymers. Through the action probability, the distribution of irradiation damage of γ-rays in polymers on various covalent bonds can be calculated, and the bond-breaking probability of covalent bonds caused by irradiation damage can be accurately calculated. The present invention also obtains the total deposited energy of γ-rays in single-bond polymers, obtains the initial radical concentration according to the bond-breaking probability of different covalent bonds and the total deposited energy in single-bond polymers, and obtains the quantitative relationship between the radical concentration and the material absorption dose. BRIEF DESCRIPTION OF THE DRAWINGS

[0054] In order to more clearly illustrate the technical solutions in the embodiments of the present invention or the prior art, the following will briefly introduce the drawings required for the description of the embodiments or the prior art. Obviously, the following drawings are only some embodiments of the present invention. For those of ordinary skill in the art, other drawings can be obtained based on these drawings without creative efforts.

[0055] Figure 1 It is a flowchart of a method for calculating the irradiation damage of a single-bond polymer of the present invention;

[0056] Figure 2 It is a schematic diagram of the Compton effect of γ-rays and different covalent bonds of the present invention;

[0057] Among them, Figure 2 (a) of is the Compton effect of γ-rays and C-H bonds, Figure 2 (b) of is the Compton effect of γ-rays and C-C bonds;

[0058] Figure 3 Schematic structural diagram of the Monte Carlo irradiation model of the present invention;

[0059] Figure 4 Schematic process diagram for analyzing the macroscopic properties of single-bond polymers of the present invention;

[0060] Figure 5 Schematic structural diagram of the irradiation free radical model with different degrees of irradiation damage of the present invention;

[0061] Figure 6 Schematic diagram of the relationship between the Young's modulus, shear modulus, Poisson's ratio and bulk modulus of the present invention with the absorbed dose. Detailed implementation manners

[0062] Next, the technical solutions in the embodiments of the present invention will be clearly and completely described in conjunction with the accompanying drawings in the embodiments of the present invention. Obviously, the described embodiments are only a part of the embodiments of the present invention, rather than all the embodiments. All other embodiments obtained by those of ordinary skill in the art based on the embodiments of the present invention without creative efforts shall fall within the protection scope of the present invention.

[0063] The first manifestation of the irradiation damage of γ-rays to single-bond polymers is the structural change, that is, the breakage of covalent bonds and the generation of free radicals, and the mechanical properties are the changes in properties after damage.

[0064] The present invention provides a method for calculating the irradiation damage of single-bond polymers. Referring to Figure 1 , mainly based on the microscopic cross-section data of rays and single-bond polymers to obtain the covalent bond absorption cross-section (i.e., the molecular cross-section), and calculate the bond-breaking probability of each covalent bond. Assuming that the absorbed dose is the one that causes irradiation damage to polyethylene, the Monte Carlo program calculates the equivalent absorbed dose of ray irradiation damage, which manifests as the generation of free radicals at the molecular level. A molecular dynamics irradiation damage model is established, the model is optimized, and the macroscopic properties of the single-bond polymer model are calculated. Specifically, it includes the following steps:

[0065] The first step: Based on the interaction principle between γ-rays and single-bond polymers, determine the types of microscopic cross-sections of γ-rays and single-bond polymers.

[0066] As Figure 2 shown in (a) of γ , γ-rays with energy E Figure 2 incident on the C-H bond, as γWhen γ-rays are incident on the C-C bond, the interaction between γ-rays and the single-bond polymer material mainly occurs through the photoelectric effect, Compton effect, and pair production effect. In the energy range of fission γ-rays, the Compton effect is mainly dominant, that is, γ-rays act on the outermost electrons of the nuclide nucleus with equal probability. Therefore, the Compton effect cross-section is composed of the microscopic cross-sections of γ-rays interacting with each outermost electron of the nucleus.

[0067] Step 2: Based on the type of microscopic cross-section, the irradiation damage of γ-rays to the single-bond polymer is equivalent to the action probability of γ-rays on the covalent bond.

[0068] When only considering the Compton effect, the ionization irradiation damage of γ-rays to the single-bond polymer material is equivalent to the problem of the action probability of γ-rays on the electrons outside the nuclide nucleus that form the covalent bond (the action probability of γ-rays on the covalent bond), that is, the covalent bond absorption cross-section.

[0069] Step 3: Obtain the bonding structure data of different covalent bonds in the single-bond polymer, and based on the bonding structure data of different covalent bonds, obtain the action probability of γ-rays on different covalent bonds.

[0070] Obtain the bonding structure data of different covalent bonds in the single-bond polymer. The above action probability can be calculated from the Compton cross-section, and the calculation formula is:

[0071] (1);

[0072] In the formula, i and j are two nuclides that form the covalent bond respectively, and are respectively i the number of outermost electrons of the nuclide j and the nuclide and are respectively i the number of electrons provided by the nuclide j and the nuclide to form the covalent bond, and are respectively the microscopic cross-sections of γ-rays interacting with i the nuclide j and the nuclide, is the action probability of γ-rays on ij the covalent bond.

[0073] Step 4: According to the action probability of γ-rays on different covalent bonds and the number of different covalent bonds in the single-bond polymer, obtain the bond-breaking probability of γ-rays on different covalent bonds.

[0074] Name the covalent bond composed of the nuclide i and the nuclide j as ij , and perform normalization processing.ij The breaking probability of covalent bonds is as follows:

[0075] (2);

[0076] In the formula, is the breaking probability of covalent bonds by γ-rays, ij and m and n are the numbers of covalent bonds and ij covalent bonds in the monomer of the single-bond polymer respectively, jk and is the action probability of γ-rays on ij covalent bonds, and jk is the action probability of γ-rays on

[0077] Step 5: Obtain the total deposited energy of γ-rays in the single-bond polymer, and obtain the initial radical concentration according to the total deposited energy and the bond-breaking probabilities of different covalent bonds.

[0078] In this embodiment, the single-bond polymer is polyethylene, and the following description is made through polyethylene.

[0079] Establish a polyethylene irradiation model through the 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. Among them, the polyethylene irradiator adopts an amorphous polyethylene model with a size of 10 cm × 10 cm × 5 cm and a density of 0.84 g / cm 3 . The radiation source is a monoenergetic γ-ray plane source with a size of 10 cm × 10 cm, and the model is as Figure 3 shown.

[0080] The irradiation damage of γ-rays to polyethylene is ionization damage, which is manifested as the generation of free radicals due to the breaking of covalent bonds. Assuming that all the energy lost by the interaction of γ-rays with polyethylene is absorbed by covalent bonds, the energy equivalent method is adopted, and the absorbed dose of various covalent bonds is distributed according to the breaking probability, that is:

[0081] (3);

[0082] In the formula, is ij the total dose absorbed by covalent bonds, is the total deposited energy of the interaction between γ-rays and the single-bond polymer, is the breaking probability of γ-rays on ij covalent bonds.

[0083] The energy of fission γ-rays ranges from several hundred keV to several MeV, while the bond energy of single-bond covalent bonds is about 2 - 6 eV. γ-rays in this energy range can break covalent bonds. ijThe calculation formula for the number of broken covalent bonds is:

[0084] (4);

[0085] In the formula, is ij the number of broken covalent bonds, is ij the bond energy of the covalent bond.

[0086] When polyethylene is irradiated with γ-rays, the breakage of 1 covalent bond will generate 2 free radicals, and the initial free radical concentration is:

[0087] (5);

[0088] In the formula, is the initial free radical concentration, a is the mass of the single-bond polymer, is the number of initial free radicals.

[0089] Step 6: Construct an unirradiated model of the single-bond polymer sample.

[0090] Refer to Figure 4 , establish the initial structure through the molecular dynamics program. The initial structure is a model without various ensemble optimizations, and this model is not yet in a stable state, that is, not in the state of minimum energy. Therefore, it needs to be optimized to reach the stable state of minimum energy. The optimization steps mainly include:

[0091] (1) Geometric optimization.

[0092] (2) Annealing dynamics optimization.

[0093] (3) NVT dynamics optimization. NVT is the canonical ensemble, indicating a system with a definite number of particles N, volume V, and temperature T.

[0094] (4) NPT dynamics optimization. NPT is the isothermal-isobaric ensemble, indicating a system with a definite number of particles N, pressure P, and temperature T.

[0095] Obtain an unirradiated sample in the equilibrium state, and get the unirradiated molecular dynamics equilibrium (stable) model of the single-bond polymer sample. Perform performance analysis on this model.

[0096] Step 7: Input the initial free radical concentration into the unirradiated model to obtain the irradiated free radical model with different degrees of irradiation damage, and calculate the macroscopic properties of the irradiated damaged polymer.

[0097] Based on the above polyethylene model in a balanced state, irradiation treatment is carried out. The treatment method is as follows: According to the absorption dose and covalent bond breakage probability calculated by the Monte Carlo method, the radical concentration is calculated, and this radical concentration is input into the non-irradiated model to obtain a polyethylene model after irradiation treatment. Then, steps (1), (2), (3), and (4) are optimized again to obtain an irradiated radical model with different degrees of irradiation damage, such as Figure 5 as shown. On this basis, the macroscopic properties of irradiated polyethylene are calculated in the molecular dynamics program.

[0098] Example 1

[0099] Irradiation of polyethylene with 1 MeV γ-rays:

[0100] (1) Polyethylene contains C atoms and H atoms. The Compton interaction cross-section and (microscopic cross-section) of 1 MeV γ-ray irradiation of polyethylene are 1.268 barns / atom and 0.2114 barns / atom respectively.

[0101] (2) According to Equation (1), the covalent bond absorption cross-sections of polyethylene are calculated. The C-C absorption cross-section and C-H absorption cross-section are 0.634 barns / bond and 0.5284 barns / bond respectively.

[0102] (3) According to Equation (2), when the covalent bond breaks, the C-C breakage probability and C-H breakage probability are 0.3750 and 0.6250 respectively.

[0103] (4) The Monte Carlo program calculates the absorption dose of 1 MeV irradiation of 10 cm × 10 cm × 10 cm amorphous polyethylene as 3.04×10 -4 MeV / g; among them, C-C and C-H absorb 1.14×10 -4 MeV / g and 1.90×10 -4 MeV / g respectively.

[0104] (5) Calculate the radical concentration according to Equation (4) and Equation (5).

[0105] (6) Use the radical concentration as the input of the non-irradiated model to establish the initial structure.

[0106] Example 2

[0107] Irradiation of polyethylene with 0.5 MeV γ-rays:

[0108] (1) Polyethylene contains C atoms and H atoms. The Compton interaction cross-section and are 1.735 barns / atom and 0.2893 barns / atom respectively (microscopic cross-section).

[0109] (2) Calculate the covalent bond absorption cross-section of polyethylene according to Equation (1), and the C-C absorption cross-section and C-H absorption cross-section are 0.8675 barns / bond and 0.72305 barns / bond respectively.

[0110] (3) Calculate the probabilities of C-C bond breakage and C-H bond breakage, which are 0.3450 and 0.6550 respectively, when the covalent bond is broken according to Equation (2).

[0111] (4) Use the Monte Carlo program to calculate the irradiation of 10 cm×10 cm×10 cm amorphous polyethylene with 0.5 MeV, and the absorbed dose is 1.65×10 -4 MeV / g; among them, C-C and C-H absorb 5.6925×10 -3 MeV / g and 1.08075×10 -4 MeV / g respectively.

[0112] (5) Calculate the free radical concentration according to Equation (4) and Equation (5).

[0113] (6) Use the free radical concentration as the input of the unirradiated model to establish the initial structure.

[0114] The relationship between the mechanical properties of polyethylene and the absorbed dose is as Figure 6 shown. According to Figure 6 it can be seen that when polyethylene is irradiated with γ-rays, as the absorbed dose increases, the generated initial free radicals increase, which in turn leads to a decrease in the mechanical properties of polyethylene.

[0115] Based on the same inventive concept, the present invention also provides a device for calculating the irradiation damage of single-bond polymers, including a determination module, an equivalence module, an acquisition module, a first calculation module, a second calculation module, and a performance module.

[0116] The determination module is used to determine the microscopic cross-section type of γ-rays and single-bond polymers based on the interaction principle of γ-rays and single-bond polymers.

[0117] The equivalence module is used to equivalent the irradiation damage of γ-rays to single-bond polymers to the action probability of γ-rays on covalent bonds based on the microscopic cross-section type.

[0118] The acquisition module is used to obtain the bonding structure data of different covalent bonds in the single-bond polymer, and obtain the action probability of γ-rays on different covalent bonds according to the bonding structure data of different covalent bonds.

[0119] The first calculation module is used to obtain the bond-breaking probability of γ-rays on different covalent bonds according to the action probability of γ-rays on different covalent bonds and the number of different covalent bonds in the single-bond polymer.

[0120] The second calculation module is used to obtain the total deposited energy of γ-rays in the single-bond polymer, and obtain the initial radical concentration according to the total deposited energy and the bond-breaking probability of different covalent bonds.

[0121] The performance module is used to construct an unirradiated model of the single-bond polymer, input the initial radical concentration into the unirradiated model, and obtain the macroscopic properties of the single-bond polymer with different degrees of irradiation damage.

[0122] The present invention also provides a computer device, including a memory, a processor, and a computer program stored on the memory and executable on the processor. When the processor executes the program, the above-mentioned calculation method for irradiation damage of single-bond polymers is implemented.

[0123] The present invention also provides a computer-readable storage medium storing a computer program, and when the computer program is executed by a processor, the above-mentioned calculation method for irradiation damage of single-bond polymers is implemented.

[0124] Although the preferred embodiments of the present invention have been described, those skilled in the art can make additional changes and modifications once they know the basic creative concept. Therefore, the appended claims are intended to be construed to include the preferred embodiments as well as all changes and modifications falling within the scope of the present invention.

[0125] Obviously, those skilled in the art can make various changes and deformations to the present invention without departing from the spirit and scope of the present invention. Thus, if these modifications and deformations of the present invention fall within the scope of the claims of the present invention and their equivalent technologies, the present invention is also intended to include these changes and deformations.

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, It is a 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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