Method and system for evaluating the flowability of polymer materials by molecular simulation
A technology of polymer materials and flow properties, applied in special data processing applications, instruments, electrical digital data processing, etc., can solve the problem of insufficient guidance and reference significance of new materials, inability to promote and calculate on a large scale, experience and use level limitations, etc. problems, to speed up the research and development progress, ensure rationality and repeatability, and reduce human factors
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[0096] Calculation of Shear Viscosity of Polyimide Composite
[0097] 1. According to the repeating unit of polyimide, build the single-chain structure of polyimide, then use the Monte Carlo method to build the bulk phase structure model, set the initial density of the bulk phase structure model, and the composition of the polyimide formula Structure, polyimide formula ratio, force field, charge, and addition method;
[0098] 2. Preliminarily relax the atomic position of the bulk phase structure of polyimide by molecular mechanics method to obtain the first relaxed structure, and perform high-frequency and multiple times of NVT ensemble heating and cooling annealing simulation on the first relaxed structure Calculation, the set parameters include ensemble (NVT), temperature control method, number of dynamic equilibrium steps, annealing high temperature, annealing low temperature, annealing temperature interval, force field, charge, summing method, in each annealing calculation...
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