Method, device, equipment, readable storage medium and program product for calculating diffusion coefficient of cross-linking by-product in cross-linked polyethylene cable

Abstract

The application relates to a method and device for calculating the diffusion coefficient of cross-linking byproducts in a cross-linked polyethylene cable, computer equipment, a computer readable storage medium and a computer program product. The method comprises: measuring parameters of uncross-linked polyethylene insulating material and a cross-linked polyethylene cable based on a preset measurement method to obtain structure parameters of the cross-linked polyethylene material; constructing a composite model of the cross-linked polyethylene material by using molecular modeling software based on the structure parameters; performing energy minimization processing and molecular dynamics simulation on the composite model to obtain an equilibrium model; performing production simulation on the equilibrium model and determining the diffusion coefficient of cross-linking byproducts in the production simulation process. The method can accurately and at low cost determine the diffusion coefficient of cross-linking byproducts in the cross-linked polyethylene cable.

Description

Technical Field

[0001] This application relates to the field of power transmission technology, and in particular to a method, apparatus, computer equipment, computer-readable storage medium, and computer program product for calculating the diffusion coefficient of cross-linking byproducts in cross-linked polyethylene cables. Background Technology

[0002] With the development of cable materials and power transmission technology, cross-linked polyethylene (XLPE) has gradually become the core material for medium and high voltage cable insulation layers due to its excellent heat resistance and electrical insulation properties. To achieve structural stability of XLPE, the industry commonly uses organic peroxide cross-linking processes. However, this process generates small molecule byproducts such as methane, acetophenone, and cumyl alcohol. If these byproducts remain in the insulation layer, they can easily lead to uneven electric field distribution, decreased insulation performance, and even premature cable breakdown, seriously affecting the stability and lifespan of the cable. Therefore, a degassing process is usually required during cable manufacturing to promote the diffusion and escape of byproducts through high temperatures, thereby reducing their residual concentration in the insulation material and ensuring long-term cable performance stability. Therefore, "accurately understanding the diffusion patterns of byproducts" has become crucial for optimizing cable degassing processes and ensuring performance.

[0003] Traditional techniques primarily analyze byproduct diffusion behavior through high-temperature degassing experiments combined with gas chromatography characterization. However, these methods require complex and costly experimental equipment, are susceptible to external influences, have limited measurement accuracy, and necessitate the preparation of relatively long cable sections to meet experimental requirements. Summary of the Invention

[0004] Therefore, it is necessary to provide a method, apparatus, computer equipment, computer-readable storage medium, and computer program product for calculating the diffusion coefficient of cross-linking by-products in cross-linked polyethylene cables, which can accurately and cost-effectively determine the diffusion coefficient of cross-linking by-products in XLPE.

[0005] In a first aspect, this application provides a method for calculating the diffusion coefficient of crosslinking byproducts in crosslinked polyethylene cables, including:

[0006] Based on a preset measurement method, parameters of uncrosslinked polyethylene insulation and crosslinked polyethylene cable are measured to obtain the structural parameters of crosslinked polyethylene material.

[0007] Based on the structural parameters, a composite model of the cross-linked polyethylene material was constructed using molecular modeling software.

[0008] The composite model was subjected to energy minimization and molecular dynamics simulations to obtain an equilibrium model;

[0009] The equilibrium model was used to conduct production simulations, and the diffusion coefficients of the crosslinking byproducts in the equilibrium model during the production simulation process were determined.

[0010] In one embodiment, the parameter measurement of uncrosslinked polyethylene insulation and crosslinked polyethylene cable based on a preset measurement method includes:

[0011] The number-average molecular weight, weight-average molecular weight, and distribution index of uncrosslinked polyethylene insulation were determined by gel permeation chromatography; the crosslinking density of crosslinked polyethylene cable was determined based on a preset solvent and a preset formula; and the structural parameters of crosslinked polyethylene material were determined by the number-average molecular weight, weight-average molecular weight, distribution index of uncrosslinked polyethylene insulation, and the crosslinking density of crosslinked polyethylene cable.

[0012] In one embodiment, constructing a composite model of the cross-linked polyethylene material using molecular modeling software based on the structural parameters includes:

[0013] Based on the structural parameters, initial cross-linked polyethylene segments are generated using molecular modeling software and filled with cross-linking byproducts to obtain an initial model. Based on the spatial distance threshold of the initial model, cross-linkable sites of the initial model are identified using a preset script, and cross-linking bonds are generated at the cross-linkable sites based on the structural parameters to form a composite model of cross-linked polyethylene material.

[0014] In one embodiment, the step of performing energy minimization and molecular dynamics simulations on the composite model to obtain an equilibrium model includes:

[0015] The composite model is subjected to energy minimization to obtain an equilibrium module; the equilibrium module is then subjected to NVT ensemble molecular dynamics simulation, NPT ensemble molecular dynamics simulation, and NVE ensemble molecular dynamics simulation in sequence to obtain an equilibrium model.

[0016] In one embodiment, the step of performing production simulation on the equilibrium model and determining the diffusion coefficient of crosslinking byproducts in the equilibrium model during the production simulation process includes:

[0017] Based on a preset molecular force field, the equilibrium model is simulated for production using a preset molecular dynamics platform to obtain the motion trajectory of cross-linked byproducts in the equilibrium model during the production simulation process; based on the motion trajectory, the slope of the linear region of the curve of the cross-linked byproducts is determined; based on the slope of the linear region of the curve, the diffusion coefficient of the cross-linked byproducts in the equilibrium model during the production simulation process is determined.

[0018] In one embodiment, the method further includes:

[0019] High-temperature degassing tests were conducted at multiple locations on the cross-linked polyethylene cable to detect the measured diffusion coefficients of the cross-linking byproducts at these locations. The measured diffusion coefficients and the measured diffusion coefficients were compared to obtain the comparison results.

[0020] Secondly, this application also provides a device for calculating the diffusion coefficient of crosslinking by-products in crosslinked polyethylene cables, comprising:

[0021] The measurement module is used to measure the parameters of uncrosslinked polyethylene insulation and crosslinked polyethylene cables based on a preset measurement method, so as to obtain the structural parameters of the crosslinked polyethylene material.

[0022] A construction module is used to construct a composite model of the cross-linked polyethylene material based on the structural parameters using molecular modeling software;

[0023] The simulation module is used to perform energy minimization and molecular dynamics simulations on the composite model to obtain the equilibrium module;

[0024] The calculation module is used to perform production simulation on the equilibrium module and determine the diffusion coefficient of cross-linking byproducts in the equilibrium model during the production simulation process.

[0025] Thirdly, this application also provides a computer device, including a memory and a processor, wherein the memory stores a computer program, and the processor executes the computer program to perform the following steps:

[0026] Based on a preset measurement method, parameters of uncrosslinked polyethylene insulation and crosslinked polyethylene cable are measured to obtain the structural parameters of crosslinked polyethylene material.

[0027] Based on the structural parameters, a composite model of the cross-linked polyethylene material was constructed using molecular modeling software.

[0028] The composite model was subjected to energy minimization and molecular dynamics simulations to obtain an equilibrium model;

[0029] The equilibrium model was used to conduct production simulations, and the diffusion coefficients of the crosslinking byproducts in the equilibrium model during the production simulation process were determined.

[0030] Fourthly, this application also provides a computer-readable storage medium having a computer program stored thereon, which, when executed by a processor, performs the following steps:

[0031] Based on a preset measurement method, parameters of uncrosslinked polyethylene insulation and crosslinked polyethylene cable are measured to obtain the structural parameters of crosslinked polyethylene material.

[0032] Based on the structural parameters, a composite model of the cross-linked polyethylene material was constructed using molecular modeling software.

[0033] The composite model was subjected to energy minimization and molecular dynamics simulations to obtain an equilibrium model;

[0034] The equilibrium model was used to conduct production simulations, and the diffusion coefficients of the crosslinking byproducts in the equilibrium model during the production simulation process were determined.

[0035] Fifthly, this application also provides a computer program product, including a computer program that, when executed by a processor, performs the following steps:

[0036] Based on a preset measurement method, parameters of uncrosslinked polyethylene insulation and crosslinked polyethylene cable are measured to obtain the structural parameters of crosslinked polyethylene material.

[0037] Based on the structural parameters, a composite model of the cross-linked polyethylene material was constructed using molecular modeling software.

[0038] The composite model was subjected to energy minimization and molecular dynamics simulations to obtain an equilibrium model;

[0039] The equilibrium model was used to conduct production simulations, and the diffusion coefficients of the crosslinking byproducts in the equilibrium model during the production simulation process were determined.

[0040] The aforementioned method, apparatus, computer equipment, computer-readable storage medium, and computer program product for calculating the diffusion coefficient of cross-linking by-products in cross-linked polyethylene (XLPE) cables utilizes a preset measurement method to measure parameters of uncross-linked polyethylene insulation and XLPE cables, obtaining the structural parameters of the XLPE material. Based on these structural parameters, a composite model of the XLPE material is constructed using molecular modeling software. This composite model undergoes energy minimization and molecular dynamics simulation to obtain an equilibrium model. A production simulation is then performed on the equilibrium model to determine the diffusion coefficient of the cross-linking by-products during the production simulation. This application uses molecular modeling software to construct a composite model of the XLPE material, and then determines the diffusion coefficient of the cross-linking by-products based on this model. This allows for simulation and calculation of various scenarios without actual experiments, thereby achieving accurate and low-cost determination of the diffusion coefficient of cross-linking by-products in XLPE cables. Attached Figure Description

[0041] To more clearly illustrate the technical solutions in the embodiments of this application or related technologies, the drawings used in the description of the embodiments of this application or related technologies will be briefly introduced below. Obviously, the drawings described below are only some embodiments of this application. For those skilled in the art, other related drawings can be obtained based on these drawings without creative effort.

[0042] Figure 1 This is a flowchart illustrating a method for calculating the diffusion coefficient of crosslinking byproducts in a crosslinked polyethylene cable, as shown in one embodiment.

[0043] Figure 2 This is a detailed flowchart of a method for calculating the diffusion coefficient of crosslinking byproducts in a crosslinked polyethylene cable in one embodiment;

[0044] Figure 3 This is a structural block diagram of a device for calculating the diffusion coefficient of crosslinking by-products in a crosslinked polyethylene cable in one embodiment.

[0045] Figure 4 This is an internal structural diagram of a computer device in one embodiment. Detailed Implementation

[0046] To make the objectives, technical solutions, and advantages of this application clearer, the following detailed description is provided in conjunction with the accompanying drawings and embodiments. It should be understood that the specific embodiments described herein are merely illustrative and not intended to limit the scope of this application.

[0047] In one embodiment, such as Figure 1 As shown, a method for calculating the diffusion coefficient of crosslinking by-products in crosslinked polyethylene cables is provided. This embodiment illustrates the application of this method to a terminal. It is understood that this method can also be applied to a server, and to a system including both a terminal and a server, and implemented through interaction between the terminal and the server. In this embodiment, the method includes the following steps:

[0048] Step 102: Parameter measurements are performed on the uncrosslinked polyethylene insulation material and the crosslinked polyethylene cable based on a preset measurement method to obtain the structural parameters of the crosslinked polyethylene material.

[0049] Alternatively, the measurement method can be gel permeation chromatography, light scattering, ultracentrifugation, solution viscosity analysis, and end-group analysis.

[0050] Among them, cross-linked polyethylene cables are obtained by cross-linking uncross-linked polyethylene materials, and the measured uncross-linked polyethylene materials are the materials used to prepare cross-linked polyethylene cables.

[0051] Step 104: Based on the structural parameters, construct a composite model of the cross-linked polyethylene material using molecular modeling software.

[0052] Optional molecular modeling software could be Materials Studio or Packmol, among others.

[0053] Step 106: Perform energy minimization and molecular dynamics simulations on the composite model to obtain an equilibrium model.

[0054] Optionally, molecular dynamics simulations can be categorized as follows: by ensemble type: NVT ensemble simulation, NPT ensemble simulation, NVE ensemble simulation; by simulation scale and time: all-atom molecular dynamics simulation, coarse-grained molecular dynamics simulation; and by specific function and objective: reaction molecular dynamics simulation, stretching / shear molecular dynamics simulation, etc.

[0055] Step 108: Perform production simulation on the equilibrium model and determine the diffusion coefficient of the crosslinking byproducts in the equilibrium model during the production simulation process.

[0056] Among them, production simulation is used to capture the molecular motion trajectory of cross-linking byproducts, obtain real diffusion behavior and continuous trajectory data.

[0057] The method for calculating the diffusion coefficient of cross-linking byproducts in the aforementioned cross-linked polyethylene (XLPE) cable involves measuring the parameters of uncross-linked polyethylene insulation and the XLPE cable using a pre-defined measurement method to obtain the structural parameters of the XLPE material. Based on these structural parameters, a composite model of the XLPE material is constructed using molecular modeling software. This composite model undergoes energy minimization and molecular dynamics simulation to obtain an equilibrium model. A production simulation is then performed on the equilibrium model to determine the diffusion coefficient of the cross-linking byproducts during the production simulation. This application utilizes molecular modeling software to construct a composite model of the XLPE material, and then determines the diffusion coefficient of the cross-linking byproducts based on this model. This allows for simulation and calculation of various scenarios without actual experiments, thereby achieving accurate and low-cost determination of the diffusion coefficient of cross-linking byproducts in XLPE cables.

[0058] In an exemplary embodiment, the parameter measurement of uncrosslinked polyethylene insulation and crosslinked polyethylene cable based on a preset measurement method includes:

[0059] The number-average molecular weight, weight-average molecular weight, and distribution index of uncrosslinked polyethylene insulation were determined by gel permeation chromatography; the crosslinking density of crosslinked polyethylene cable was determined based on a preset solvent and a preset formula; and the structural parameters of crosslinked polyethylene material were determined by the number-average molecular weight, weight-average molecular weight, distribution index of uncrosslinked polyethylene insulation, and the crosslinking density of crosslinked polyethylene cable.

[0060] For example, the number-average molecular weight, weight-average molecular weight, and distribution index of uncrosslinked polyethylene insulation are determined by gel permeation chromatography; the crosslinking density of crosslinked polyethylene cables is determined by the equilibrium swelling method, specifically including: using toluene as a solvent, the crosslinking density of the crosslinked polyethylene cable is determined by the Flory-Rehner theoretical calculation formula; the formula is as follows:

[0061]

[0062] Where v is the crosslinking density, V1 is the solvent molar volume, v2 is the volume fraction of the polymer in the gel after swelling equilibrium, and χ is the polymer-solvent interaction parameter; the number-average molecular weight, weight-average molecular weight, distribution index of the uncrosslinked polyethylene insulation material, and the crosslinking density of the crosslinked polyethylene cable constitute the structural parameters of the crosslinked polyethylene material.

[0063] In this embodiment, by measuring the structural parameters of the cross-linked polyethylene material, key support can be provided for the construction of the subsequent verification model from three core dimensions: "model authenticity, simulation accuracy, and result reliability".

[0064] In an exemplary embodiment, constructing a composite model of the cross-linked polyethylene material using molecular modeling software based on the structural parameters includes:

[0065] Based on the structural parameters, initial cross-linked polyethylene segments are generated using molecular modeling software and filled with cross-linking byproducts to obtain an initial model. Based on the spatial distance threshold of the initial model, cross-linkable sites of the initial model are identified using a preset script, and cross-linking bonds are generated at the cross-linkable sites based on the structural parameters to form a composite model of cross-linked polyethylene material.

[0066] For example, based on the number-average molecular weight, weight-average molecular weight, and distribution index in the structural parameters, an initial cross-linked polyethylene chain segment (which is not yet cross-linked) is generated using Packmol molecular modeling software and filled with cross-linking byproducts to obtain an initial model; based on the spatial distance threshold of the initial model, cross-linkable sites of the initial model are identified using a Python script, and cross-linking bonds are generated at the cross-linkable sites based on the structural parameters to form a composite model of cross-linked polyethylene material.

[0067] In this embodiment, an initial model is constructed using molecular modeling software and cross-linking bonds are generated using a preset script, thereby forming a composite model of cross-linked polyethylene material. This ensures the structural consistency between the composite model and the actual XLPE material, and enables automated and quantitative construction of the cross-linking structure, solving the problem of "controllable cross-linking density".

[0068] In an exemplary embodiment, the step of performing energy minimization and molecular dynamics simulations on the composite model to obtain an equilibrium model includes:

[0069] The composite model is subjected to energy minimization to obtain an equilibrium module; the equilibrium module is then subjected to NVT ensemble molecular dynamics simulation, NPT ensemble molecular dynamics simulation, and NVE ensemble molecular dynamics simulation in sequence to obtain an equilibrium model.

[0070] For example, based on an iterative approach combining the steepest descent method and the conjugate gradient method, the composite model is subjected to energy minimization to obtain an equilibrium module; the equilibrium module is then subjected to NVT ensemble (constant particle number, constant volume, constant temperature) molecular dynamics simulation, NPT ensemble (constant particle number, constant pressure, constant temperature) molecular dynamics simulation, and NVE ensemble (constant particle number, constant volume, constant energy) molecular dynamics simulation to obtain an equilibrium model.

[0071] In this embodiment, by performing energy minimization and molecular dynamics simulation on the composite model, the defects of the initial model can be eliminated, a stress-free and physically reasonable initial configuration can be constructed, and the thermodynamic equilibrium of the model can be achieved through multi-ensemble simulation, thus reproducing the stable microenvironment under actual degassing conditions.

[0072] In an exemplary embodiment, the step of performing production simulation on the equilibrium model and determining the diffusion coefficient of crosslinking byproducts in the equilibrium model during the production simulation process includes:

[0073] Based on a preset molecular force field, the equilibrium model is simulated for production using a preset molecular dynamics platform to obtain the motion trajectory of cross-linked byproducts in the equilibrium model during the production simulation process; based on the motion trajectory, the slope of the linear region of the curve of the cross-linked byproducts is determined; based on the slope of the linear region of the curve, the diffusion coefficient of the cross-linked byproducts in the equilibrium model during the production simulation process is determined.

[0074] Optionally, the preset molecular dynamics platforms can be LAMMPS (Large-scale Atomic / Molecular Massively Parallel Simulator), Materials Studio, GROMACS (GROningen MAchine for Chemical Simulations), etc. The molecular force fields used include, but are not limited to, COMPASS (Condensed-phase Optimized Molecular Potentials for Atomistic Simulation Studies), OPLS-AA (Optimized Potentials for Liquid Simulations-All Atom), PCFF (Consistent Force Field), CVFF (Consistent Valence Force Field), and other general polymer force fields.

[0075] For example, based on the COMPASS general polymer force field, a production simulation is conducted on the equilibrium model using the LAMMPS molecular dynamics platform to obtain the motion trajectory of crosslinking byproducts in the equilibrium model during the production simulation process. Based on the motion trajectory, the slope of the linear region of the curve for the crosslinking byproducts is determined, and based on the slope of the linear region of the curve, the diffusion coefficient of the crosslinking byproducts in the equilibrium model during the production simulation process is determined. The formula is as follows:

[0076]

[0077]

[0078] Where, r i (t) represents the position of the i-th molecule at time t, and the diffusion coefficient D is calculated from the slope of the linear region of the MSD curve.

[0079] In this embodiment, by capturing the movement trajectory of by-products through production simulation and combining it with MSD curve analysis to calculate the diffusion coefficient, it is possible to achieve a quantitative correlation from microscopic molecular motion to macroscopic diffusion performance, so as to accurately extract diffusion characteristics.

[0080] In one exemplary embodiment, the method further includes:

[0081] High-temperature degassing tests were conducted at multiple locations on the cross-linked polyethylene cable to detect the measured diffusion coefficients of the cross-linking byproducts at these locations. The measured diffusion coefficients and the measured diffusion coefficients were compared to obtain the comparison results.

[0082] For example, XLPE cable samples (same batch, same cross-linking process) corresponding to the simulation system are selected, and samples are taken at different radial positions of the cable insulation layer. Degassing tests are conducted under the same temperature conditions as the molecular dynamics simulation to detect the measured diffusion coefficients of cross-linking by-products at multiple locations of the cross-linked polyethylene cable. The measured diffusion coefficients and the diffusion coefficients are compared to determine whether the simulation is accurate.

[0083] In this embodiment, the measured diffusion coefficient is obtained through a high-temperature degassing test and compared with the simulation results, which enables closed-loop calibration of virtual simulation and experimental verification, and verifies the accuracy of the simulation method.

[0084] In one exemplary embodiment, such as Figure 2 As shown, a method for calculating the diffusion coefficient of crosslinking byproducts in crosslinked polyethylene cables includes: determining the number-average molecular weight, weight-average molecular weight, and distribution index of uncrosslinked polyethylene insulation by gel permeation chromatography; and determining the crosslinking density of the crosslinked polyethylene cable by the equilibrium swelling method, specifically including: using toluene as a solvent and determining the crosslinking density of the crosslinked polyethylene cable using the Flory-Rehner theoretical calculation formula; the formula is as follows:

[0085]

[0086] Where v is the crosslinking density, V1 is the solvent molar volume, v2 is the volume fraction of the polymer in the gel after swelling equilibrium, and χ is the polymer-solvent interaction parameter; the structural parameters of the crosslinked polyethylene material are composed of the number-average molecular weight, weight-average molecular weight, distribution index of the uncrosslinked polyethylene insulation material, and the crosslinking density of the crosslinked polyethylene cable. Based on the number-average molecular weight, weight-average molecular weight, and distribution index in the structural parameters, initial crosslinked polyethylene segments (not yet crosslinked) are generated using Packmol molecular modeling software and filled with crosslinking byproducts to obtain an initial model; based on the spatial distance threshold of the initial model, crosslinkable sites of the initial model are identified using a Python script, and crosslinking bonds are generated at the crosslinkable sites based on the structural parameters to form a composite model of the crosslinked polyethylene material. Based on an iterative method combining the steepest descent method and the conjugate gradient method, the composite model is subjected to energy minimization processing to obtain an equilibrium module; the equilibrium module is then subjected to NVE ensemble (constant particle number, constant volume, constant energy) molecular dynamics simulation, NPT ensemble (constant particle number, constant pressure, constant temperature) molecular dynamics simulation, and NVT ensemble (constant particle number, constant volume, constant temperature) molecular dynamics simulation to obtain an equilibrium model. Based on the COMPASS general polymer force field, a production simulation was conducted on the equilibrium module using the LAMMPS molecular dynamics platform to obtain the motion trajectory of crosslinking byproducts in the equilibrium model during the production simulation process. Based on the motion trajectory, the slope of the linear region of the curve for the crosslinking byproducts was determined, and based on the slope of the linear region of the curve, the diffusion coefficient of the crosslinking byproducts in the equilibrium model during the production simulation process was determined. The formula is as follows:

[0087]

[0088]

[0089] Where, r i (t) represents the position of the i-th molecule at time t, and the diffusion coefficient D is calculated from the slope of the linear region of the MSD curve. Furthermore, XLPE cable samples (from the same batch and with the same cross-linking process) corresponding to the simulation system were selected, and samples were taken at different radial positions of the cable insulation layer. Degassing tests were conducted under the same temperature conditions as the molecular dynamics simulation to detect the measured diffusion coefficients of cross-linking byproducts at multiple locations in the cross-linked polyethylene cable. The measured diffusion coefficients and the original diffusion coefficients were compared to determine the accuracy of the simulation.

[0090] It should be understood that although the steps in the flowcharts of the embodiments described above are shown sequentially according to the arrows, these steps are not necessarily executed in the order indicated by the arrows. Unless explicitly stated herein, there is no strict order restriction on the execution of these steps, and they can be executed in other orders. Moreover, at least some steps in the flowcharts of the embodiments described above may include multiple steps or multiple stages. These steps or stages are not necessarily completed at the same time, but can be executed at different times. The execution order of these steps or stages is not necessarily sequential, but can be performed alternately or in turn with other steps or at least some of the steps or stages in other steps. It is understood that the steps in different embodiments can be freely combined as needed, and all non-contradictory solutions formed by such combinations are within the scope of protection of this application.

[0091] In one exemplary embodiment, such as Figure 3 As shown, a device for calculating the diffusion coefficient of crosslinking by-products in crosslinked polyethylene cables is provided, comprising: a measurement module 301, a construction module 302, a simulation module 303, and a calculation module 304, wherein:

[0092] The measurement module is used to measure the parameters of uncrosslinked polyethylene insulation and crosslinked polyethylene cables based on a preset measurement method, so as to obtain the structural parameters of the crosslinked polyethylene material.

[0093] A construction module is used to construct a composite model of the cross-linked polyethylene material based on the structural parameters using molecular modeling software;

[0094] The simulation module is used to perform energy minimization and molecular dynamics simulations on the composite model to obtain an equilibrium model;

[0095] The calculation module is used to perform production simulation on the equilibrium model and determine the diffusion coefficient of cross-linking byproducts in the equilibrium model during the production simulation process.

[0096] In one exemplary embodiment, the measurement module is further configured to:

[0097] The number-average molecular weight, weight-average molecular weight, and distribution index of uncrosslinked polyethylene insulation were determined by gel permeation chromatography; the crosslinking density of crosslinked polyethylene cable was determined based on a preset solvent and a preset formula; and the structural parameters of crosslinked polyethylene material were determined by the number-average molecular weight, weight-average molecular weight, distribution index of uncrosslinked polyethylene insulation, and the crosslinking density of crosslinked polyethylene cable.

[0098] In one exemplary embodiment, the building module is further configured to:

[0099] Based on the structural parameters, initial cross-linked polyethylene segments are generated using molecular modeling software and filled with cross-linking byproducts to obtain an initial model. Based on the spatial distance threshold of the initial model, cross-linkable sites of the initial model are identified using a preset script, and cross-linking bonds are generated at the cross-linkable sites based on the structural parameters to form a composite model of cross-linked polyethylene material.

[0100] In one exemplary embodiment, the simulation module is further configured to:

[0101] The composite model is subjected to energy minimization to obtain an equilibrium module; the equilibrium module is then subjected to NVT ensemble molecular dynamics simulation, NPT ensemble molecular dynamics simulation and NVE ensemble molecular dynamics simulation in sequence to obtain an equilibrium model.

[0102] In one exemplary embodiment, the computing module is further configured to:

[0103] Based on a preset molecular force field, the equilibrium model is simulated for production using a preset molecular dynamics platform to obtain the motion trajectory of cross-linked byproducts in the equilibrium model during the production simulation process; based on the motion trajectory, the slope of the linear region of the curve of the cross-linked byproducts is determined; based on the slope of the linear region of the curve, the diffusion coefficient of the cross-linked byproducts in the equilibrium model during the production simulation process is determined.

[0104] In one exemplary embodiment, the comparison module is used to:

[0105] High-temperature degassing tests were conducted at multiple locations on the cross-linked polyethylene cable to detect the measured diffusion coefficients of the cross-linking byproducts at these locations. The measured diffusion coefficients and the measured diffusion coefficients were compared to obtain the comparison results.

[0106] Each module in the aforementioned device for calculating the diffusion coefficient of crosslinking by-products in crosslinked polyethylene cables can be implemented entirely or partially through software, hardware, or a combination thereof. These modules can be embedded in or independent of the processor in a computer device, or stored in the memory of a computer device as software, so that the processor can call and execute the operations corresponding to each module.

[0107] In one exemplary embodiment, a computer device is provided, which may be a server, and its internal structure diagram may be as follows: Figure 4As shown, the computer device includes a processor, memory, input / output (I / O) interfaces, and a communication interface. The processor, memory, and I / O interfaces are connected via a system bus, and the communication interface is also connected to the system bus via the I / O interfaces. The processor provides computational and control capabilities. The memory includes non-volatile storage media and internal memory. The non-volatile storage media stores the operating system, computer programs, and a database. The internal memory provides the environment for the operation of the operating system and computer programs stored in the non-volatile storage media. The database stores structural parameters. The I / O interfaces are used for exchanging information between the processor and external devices. The communication interface is used for communication with external terminals via a network connection. When executed by the processor, the computer program implements a method for calculating the diffusion coefficient of cross-linking byproducts in cross-linked polyethylene cables.

[0108] Those skilled in the art will understand that Figure 4 The structure shown is merely a block diagram of a portion of the structure related to the present application and does not constitute a limitation on the computer device to which the present application is applied. Specific computer devices may include more or fewer components than those shown in the figure, or combine certain components, or have different component arrangements.

[0109] In one exemplary embodiment, a computer device is provided, including a memory and a processor, wherein the memory stores a computer program, and the processor executes the computer program to perform the following steps:

[0110] Based on a preset measurement method, parameters of uncrosslinked polyethylene insulation and crosslinked polyethylene cable are measured to obtain the structural parameters of crosslinked polyethylene material.

[0111] Based on the structural parameters, a composite model of the cross-linked polyethylene material was constructed using molecular modeling software.

[0112] The composite model was subjected to energy minimization and molecular dynamics simulations to obtain an equilibrium model;

[0113] The equilibrium model was used to conduct production simulations, and the diffusion coefficients of the crosslinking byproducts in the equilibrium model during the production simulation process were determined.

[0114] In one embodiment, the processor, when executing a computer program, also performs the following steps:

[0115] The number-average molecular weight, weight-average molecular weight, and distribution index of uncrosslinked polyethylene insulation were determined by gel permeation chromatography; the crosslinking density of crosslinked polyethylene cable was determined based on a preset solvent and a preset formula; and the structural parameters of crosslinked polyethylene material were determined by the number-average molecular weight, weight-average molecular weight, distribution index of uncrosslinked polyethylene insulation, and the crosslinking density of crosslinked polyethylene cable.

[0116] In one embodiment, the processor, when executing a computer program, also performs the following steps:

[0117] Based on the structural parameters, initial cross-linked polyethylene segments are generated using molecular modeling software and filled with cross-linking byproducts to obtain an initial model. Based on the spatial distance threshold of the initial model, cross-linkable sites of the initial model are identified using a preset script, and cross-linking bonds are generated at the cross-linkable sites based on the structural parameters to form a composite model of cross-linked polyethylene material.

[0118] In one embodiment, the processor, when executing a computer program, also performs the following steps:

[0119] The composite model is subjected to energy minimization to obtain an equilibrium module; the equilibrium module is then subjected to NVE ensemble molecular dynamics simulation, NPT ensemble molecular dynamics simulation and NVT ensemble molecular dynamics simulation in sequence to obtain an equilibrium model.

[0120] In one embodiment, the processor, when executing a computer program, also performs the following steps:

[0121] Based on a preset molecular force field, the equilibrium model is simulated for production using a preset molecular dynamics platform to obtain the motion trajectory of cross-linked byproducts in the equilibrium model during the production simulation process; based on the motion trajectory, the slope of the linear region of the curve of the cross-linked byproducts is determined; based on the slope of the linear region of the curve, the diffusion coefficient of the cross-linked byproducts in the equilibrium model during the production simulation process is determined.

[0122] In one embodiment, the processor, when executing a computer program, also performs the following steps:

[0123] High-temperature degassing tests were conducted at multiple locations on the cross-linked polyethylene cable to detect the measured diffusion coefficients of the cross-linking byproducts at these locations. The measured diffusion coefficients and the measured diffusion coefficients were compared to obtain the comparison results.

[0124] In one embodiment, a computer-readable storage medium is provided having a computer program stored thereon, the computer program performing the following steps when executed by a processor:

[0125] Based on a preset measurement method, parameters of uncrosslinked polyethylene insulation and crosslinked polyethylene cable are measured to obtain the structural parameters of crosslinked polyethylene material.

[0126] Based on the structural parameters, a composite model of the cross-linked polyethylene material was constructed using molecular modeling software.

[0127] The composite model was subjected to energy minimization and molecular dynamics simulations to obtain an equilibrium model;

[0128] The equilibrium model was used to conduct production simulations, and the diffusion coefficients of the crosslinking byproducts in the equilibrium model during the production simulation process were determined.

[0129] In one embodiment, when the computer program is executed by a processor, it also performs the following steps:

[0130] The number-average molecular weight, weight-average molecular weight, and distribution index of uncrosslinked polyethylene insulation were determined by gel permeation chromatography; the crosslinking density of crosslinked polyethylene cable was determined based on a preset solvent and a preset formula; and the structural parameters of crosslinked polyethylene material were determined by the number-average molecular weight, weight-average molecular weight, distribution index of uncrosslinked polyethylene insulation, and the crosslinking density of crosslinked polyethylene cable.

[0131] In one embodiment, when the computer program is executed by a processor, it also performs the following steps:

[0132] Based on the structural parameters, initial cross-linked polyethylene segments are generated using molecular modeling software and filled with cross-linking byproducts to obtain an initial model. Based on the spatial distance threshold of the initial model, cross-linkable sites of the initial model are identified using a preset script, and cross-linking bonds are generated at the cross-linkable sites based on the structural parameters to form a composite model of cross-linked polyethylene material.

[0133] In one embodiment, when the computer program is executed by a processor, it also performs the following steps:

[0134] The composite model is subjected to energy minimization to obtain an equilibrium module; the equilibrium module is then subjected to NVT ensemble molecular dynamics simulation, NPT ensemble molecular dynamics simulation, and NVE ensemble molecular dynamics simulation in sequence to obtain an equilibrium model.

[0135] In one embodiment, when the computer program is executed by a processor, it also performs the following steps:

[0136] Based on a preset molecular force field, the equilibrium model is simulated for production using a preset molecular dynamics platform to obtain the motion trajectory of cross-linked byproducts in the equilibrium model during the production simulation process; based on the motion trajectory, the slope of the linear region of the curve of the cross-linked byproducts is determined; based on the slope of the linear region of the curve, the diffusion coefficient of the cross-linked byproducts in the equilibrium model during the production simulation process is determined.

[0137] In one embodiment, when the computer program is executed by a processor, it also performs the following steps:

[0138] High-temperature degassing tests were conducted at multiple locations on the cross-linked polyethylene cable to detect the measured diffusion coefficients of the cross-linking byproducts at these locations. The measured diffusion coefficients and the measured diffusion coefficients were compared to obtain the comparison results.

[0139] In one embodiment, a computer program product is provided, including a computer program that, when executed by a processor, performs the following steps:

[0140] Based on a preset measurement method, parameters of uncrosslinked polyethylene insulation and crosslinked polyethylene cable are measured to obtain the structural parameters of crosslinked polyethylene material.

[0141] Based on the structural parameters, a composite model of the cross-linked polyethylene material was constructed using molecular modeling software.

[0142] The composite model was subjected to energy minimization and molecular dynamics simulations to obtain an equilibrium model;

[0143] The equilibrium model was used to conduct production simulations, and the diffusion coefficients of the crosslinking byproducts in the equilibrium model during the production simulation process were determined.

[0144] In one embodiment, when the computer program is executed by a processor, it also performs the following steps:

[0145] The number-average molecular weight, weight-average molecular weight, and distribution index of uncrosslinked polyethylene insulation were determined by gel permeation chromatography; the crosslinking density of crosslinked polyethylene cable was determined based on a preset solvent and a preset formula; and the structural parameters of crosslinked polyethylene material were determined by the number-average molecular weight, weight-average molecular weight, distribution index of uncrosslinked polyethylene insulation, and the crosslinking density of crosslinked polyethylene cable.

[0146] In one embodiment, when the computer program is executed by a processor, it also performs the following steps:

[0147] Based on the structural parameters, initial cross-linked polyethylene segments are generated using molecular modeling software and filled with cross-linking byproducts to obtain an initial model. Based on the spatial distance threshold of the initial model, cross-linkable sites of the initial model are identified using a preset script, and cross-linking bonds are generated at the cross-linkable sites based on the structural parameters to form a composite model of cross-linked polyethylene material.

[0148] In one embodiment, when the computer program is executed by a processor, it also performs the following steps:

[0149] The composite model is subjected to energy minimization to obtain an equilibrium module; the equilibrium module is then subjected to NVT ensemble molecular dynamics simulation, NPT ensemble molecular dynamics simulation and NVE ensemble molecular dynamics simulation in sequence to obtain an equilibrium model.

[0150] In one embodiment, when the computer program is executed by a processor, it also performs the following steps:

[0151] Based on a preset molecular force field, the equilibrium model is simulated for production using a preset molecular dynamics platform to obtain the motion trajectory of cross-linked byproducts in the equilibrium model during the production simulation process; based on the motion trajectory, the slope of the linear region of the curve of the cross-linked byproducts is determined; based on the slope of the linear region of the curve, the diffusion coefficient of the cross-linked byproducts in the equilibrium model during the production simulation process is determined.

[0152] In one embodiment, when the computer program is executed by a processor, it also performs the following steps:

[0153] High-temperature degassing tests were conducted at multiple locations on the cross-linked polyethylene cable to detect the measured diffusion coefficients of the cross-linking byproducts at these locations. The measured diffusion coefficients and the measured diffusion coefficients were compared to obtain the comparison results.

[0154] Those skilled in the art will understand that all or part of the processes in the methods of the above embodiments can be implemented by a computer program instructing related hardware. The computer program can be stored in a non-volatile computer-readable storage medium, and when executed, it can include the processes of the embodiments of the above methods. Any references to memory, databases, or other media used in the embodiments provided in this application can include at least one of non-volatile memory and volatile memory. Non-volatile memory can include read-only memory (ROM), magnetic tape, floppy disk, flash memory, optical memory, high-density embedded non-volatile memory, resistive random access memory (ReRAM), magnetic random access memory (MRAM), ferroelectric random access memory (FRAM), phase change memory (PCM), graphene memory, etc. Volatile memory can include random access memory (RAM) or external cache memory, etc. By way of illustration and not limitation, RAM can take many forms, such as Static Random Access Memory (SRAM) or Dynamic Random Access Memory (DRAM). The databases involved in the embodiments provided in this application may include at least one type of relational database and non-relational database. Non-relational databases may include, but are not limited to, blockchain-based distributed databases. The processors involved in the embodiments provided in this application may be general-purpose processors, central processing units, graphics processing units, digital signal processors, programmable logic devices, quantum computing-based data processing logic devices, artificial intelligence (AI) processors, etc., and are not limited to these.

[0155] The technical features of the above embodiments can be combined in any way. For the sake of brevity, not all possible combinations of the technical features in the above embodiments are described. However, as long as there is no contradiction in the combination of these technical features, they should be considered to be within the scope of this application.

[0156] The embodiments described above are merely illustrative of several implementation methods of this application, and while the descriptions are specific and detailed, they should not be construed as limiting the scope of this patent application. It should be noted that those skilled in the art can make various modifications and improvements without departing from the concept of this application, and these all fall within the protection scope of this application. Therefore, the protection scope of this application should be determined by the appended claims.

Claims

1. A method for calculating the diffusion coefficient of crosslinking byproducts in crosslinked polyethylene cables, characterized in that, The method includes: Based on a preset measurement method, parameters of uncrosslinked polyethylene insulation and crosslinked polyethylene cable are measured to obtain the structural parameters of crosslinked polyethylene material. Based on the structural parameters, a composite model of the cross-linked polyethylene material was constructed using molecular modeling software. The composite model was subjected to energy minimization and molecular dynamics simulations to obtain an equilibrium model; The equilibrium model was used to conduct production simulations, and the diffusion coefficients of the crosslinking byproducts in the equilibrium model during the production simulation process were determined. The construction of a composite model of the cross-linked polyethylene material based on the structural parameters using molecular modeling software includes: Based on the structural parameters, initial cross-linked polyethylene segments are generated using molecular modeling software and filled with cross-linking byproducts to obtain an initial model; based on the spatial distance threshold of the initial model, cross-linkable sites of the initial model are identified using a preset script, and cross-linking bonds are generated at the cross-linkable sites based on the structural parameters to form a composite model of cross-linked polyethylene material; The process of performing energy minimization and molecular dynamics simulations on the composite model to obtain an equilibrium model includes: The composite model is subjected to energy minimization to obtain an equilibrium module; the equilibrium module is then subjected to NVT ensemble molecular dynamics simulation, NPT ensemble molecular dynamics simulation, and NVE ensemble molecular dynamics simulation in sequence to obtain an equilibrium model. The step of performing production simulation on the equilibrium model and determining the diffusion coefficient of crosslinking byproducts in the equilibrium model during the production simulation process includes: Based on a preset molecular force field, the equilibrium model is simulated for production using a preset molecular dynamics platform to obtain the motion trajectory of cross-linked byproducts in the equilibrium model during the production simulation process; based on the motion trajectory, the slope of the linear region of the curve of the cross-linked byproducts is determined; based on the slope of the linear region of the curve, the diffusion coefficient of the cross-linked byproducts in the equilibrium model during the production simulation process is determined.

2. The method according to claim 1, characterized in that, The parameter measurement of uncrosslinked polyethylene insulation and crosslinked polyethylene cable based on a preset measurement method includes: The number-average molecular weight, weight-average molecular weight, and distribution index of uncrosslinked polyethylene insulation were determined by gel permeation chromatography. Based on a preset solvent and a preset formula, the crosslinking density of the crosslinked polyethylene cable is determined; the number-average molecular weight, weight-average molecular weight, distribution index of the uncrosslinked polyethylene insulation material, and the crosslinking density of the crosslinked polyethylene cable constitute the structural parameters of the crosslinked polyethylene material.

3. The method according to claim 1, characterized in that, The method further includes: High-temperature degassing tests were conducted at multiple locations on the cross-linked polyethylene cable to detect the measured diffusion coefficients of cross-linking byproducts at multiple locations on the cross-linked polyethylene cable. The measured diffusion coefficient and the diffusion coefficient are compared to obtain the comparison result.

4. A device for calculating the diffusion coefficient of crosslinking by-products in crosslinked polyethylene cables, characterized in that, The apparatus is used to perform the method according to any one of claims 1-3, the apparatus comprising: The measurement module is used to measure the parameters of uncrosslinked polyethylene insulation and crosslinked polyethylene cables based on a preset measurement method, so as to obtain the structural parameters of the crosslinked polyethylene material. A construction module is used to construct a composite model of the cross-linked polyethylene material based on the structural parameters using molecular modeling software; The simulation module is used to perform energy minimization and molecular dynamics simulations on the composite model to obtain an equilibrium model; The calculation module is used to perform production simulation on the equilibrium model and determine the diffusion coefficient of cross-linking byproducts in the equilibrium module during the production simulation process.

5. A computer device comprising a memory and a processor, wherein the memory stores a computer program, characterized in that, When the processor executes the computer program, it implements the steps of the method according to any one of claims 1 to 3.

6. A computer-readable storage medium having a computer program stored thereon, characterized in that, When the computer program is executed by a processor, it implements the steps of the method according to any one of claims 1 to 3.

7. A computer program product, comprising a computer program, characterized in that, When the computer program is executed by a processor, it implements the steps of the method according to any one of claims 1 to 3.

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