Model construction method for researching thermodynamic properties of repeated polyimide system by adopting system coarse graining molecular dynamics

Abstract

The invention discloses a model construction method for researching thermodynamic properties of a repeated polyimide system by adopting system coarse graining molecular dynamics. The method comprisesthe following steps: a) carrying out all-atomic dynamics simulation on a melt system consisting of dianhydride and diamine used for synthesizing polyimide to obtain the equilibrium conformation and density of the melt system; b) adopting a reasonable system coarse graining model mapping scheme, and analyzing to obtain a bonding conformation distribution function and a radial distribution functionRDF of all-atomic dynamics simulation; c) carrying out Boltzmann transformation on the bonded conformation distribution function and the radial distribution function RDF of the all-atomic dynamics simulation obtained in the step b), so as to carry out coarse graining model molecular dynamics simulation; and d) obtaining a coarse graining potential function of the polyimide molecules. According tothe method disclosed by the invention, a Kapton film formed by polymerizing benzene type tetracarboxylic dianhydride and 4, 4 '-diaminodiphenyl ether is taken as an example, and through the steps, thermodynamic properties (density, glass transition temperature and the like) matched with an experiment are obtained.

Description

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AI Technical Summary

Benefits of technology

This patented technology allows us to create models with specific structures or characteristics within polymeric materials like polysiloxanes (PS) by studying their thermal behavior over time. By doing this researchers will be able to better understanding how these materials behave under different conditions such as temperature changes without being affected significantly from other factors they are trying to measure.

Problems solved by technology

This patents discuss how engineering polymers like polysiloxanes play an essential role during their manufacturing process. These materials require precise control over physical parameters such as size, shape, crystal orientation, composition, etc., due to factors including environmental conditions and processing steps involved. To achieve these desired results, special techniques must be developed to accurately simulate the behavior of these materials at both small scales and macroscopic levels.

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