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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

Active Publication Date: 2018-12-07
苏州创腾软件有限公司 +1
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Problems solved by technology

However, this method is limited by the experience and level of software users, difficult to operate, low in efficiency, and unable to be popularized and calculated on a large scale.
Moreover, the accuracy of the research results is poor, the data discrepancies are large, and the guidance and reference for the development and design of new materials are insufficient.

Method used

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  • Method and system for evaluating the flowability of polymer materials by molecular simulation
  • Method and system for evaluating the flowability of polymer materials by molecular simulation
  • Method and system for evaluating the flowability of polymer materials by molecular simulation

Examples

Experimental program
Comparison scheme
Effect test

Embodiment 1

[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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Abstract

The invention discloses a method for evaluating the flowability of a polymer material by adopting a molecular simulation method. The method comprises the following steps: constructing a single chain structure of the polymer to be tested according to a repeating unit of the polymer to be tested; establishing a bulk structure model of the polymer according to the structure parameters and ingredientsof the polymer; carrying out the first relaxation of the bulk structure model, the first selection of the global optimum configuration of the NVT ensemble, the second relaxation of the configuration,the second selection of the global optimum configuration of the NPT ensemble, and the cooling annealing simulation of the NVT and NPT ensembles in order to make the configuration and density of the model fully balanced, and obtaining the second structure data; carrying out sufficient dynamic equilibrium on the second structural data to obtain the dynamic trajectory data; testing the validity of the viscosity data was tested by the stress autocorrelation function analysis of the kinetic trajectory data, and obtaining the reliable shear viscosity data of the polymer . The method of the invention can quickly, efficiently and accurately calculate the shear viscosity data of the polymer material.

Description

technical field [0001] The invention relates to the technical field of polymer simulation, in particular to a method and a system for evaluating the flow performance of polymer materials by using a molecular simulation method. Background technique [0002] Polymers can be divided into oligomers and high polymers (high molecular compounds). Natural polymer compounds and synthetic materials based on polymers, such as plastics, synthetic rubber, synthetic fibers, coatings and adhesives, have very important application values ​​in the national economy. [0003] The process of processing polymers into various products is closely related to the fluidity of polymers. Studying the flow properties of materials is of great significance to the synthesis, processing and design of polymers, as well as further improving the processing performance of polymers, correctly selecting processing conditions, and guiding formula design. The flow performance of materials is an important processi...

Claims

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G06F19/00
Inventor 张平霞代亚东
Owner 苏州创腾软件有限公司
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