Cross-linked polymer space network structure simulation generation method and system

Abstract

The embodiment of the invention discloses a cross-linked polymer space network structure simulation generation method and system, and the method comprises the steps: obtaining a plurality of monomer molecules, and mixing a target number of monomer molecules to obtain a mixed system with a plurality of initial structures; wherein the initial structures are provided with the monomer molecules of the same type and number, and the positions of the monomer molecules in the initial structures are different; sequentially carrying out force field distribution and molecular dynamics relaxation on the mixed system; and on the basis of preset crosslinking parameters, crosslinking all the initial structures in the mixed system by using a preset strategy until the crosslinking conversion rate reaches a target crosslinking conversion rate, ending crosslinking, and obtaining the crosslinked polymer spatial network structure. According to the method and the system, the problem of relatively low time efficiency of crosslinking in the prior art is solved.

Description

technical field [0001] The present invention relates to the technical field of artificial intelligence, in particular to a method and system for simulating a spatial network structure of a cross-linked polymer, and in particular to a method and system for simulating a spatial network structure of a cross-linked polymer based on molecular dynamics. Background technique [0002] At present, when simulating the generation of cross-linked polymers such as vinyl resins, the following technical means are mostly used: [0003] First, the script based on Material Studio software can be used to realize the crosslinking process of the resin by calling the bonding function in MaterialStudio. However, the system that can be operated by this method is generally small, and the general box size is about 3nm. However, for the system composed of cross-linked polymers, if the system is too small, the thermal disturbance will increase, which will affect the prediction of subsequent properties...

AI Technical Summary

Problems solved by technology

[0006] 1) It is too targeted to cross-link other systems;

[0007] 2) The time efficiency of crosslinking is relatively low, and the crosslinking system is relatively small;

[0008] 3) There is no simple operation, and the mature workflow can automatically realize cross-linking for many different systems

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