Multi-scale modeling and simulation method for porous composite material

Abstract

The invention relates to a multi-scale modeling and simulation method for a porous composite material, and the method comprises the following steps: S1, building a multi-particle model of each interface in the composite material according to the material components of the composite material; s2, selecting a potential function capable of describing interaction between atoms in the system, and performing system relaxation and thermodynamic and kinetic analysis on the multi-particle model by using a molecular dynamics method; s3, carrying out calculation through a molecular dynamics method to obtain mechanical and thermal related properties of each interface in the composite material; s4, establishing a representative volume element model for the composite material; and S5, performing finite element analysis on the representative volume element. Compared with the prior art, the method can be used for simulation research on the relationship between the microstructure and the physical property of the porous composite material under different use conditions, such as research on the influence of the interface strength, the interface heat conductivity, pores, the size, the distribution and the content of each particle on the heat conductivity, the elastic modulus, the yield strength, the stress distribution, the conductivity and other parameters of the composite material.

Description

technical field [0001] The invention relates to the field of analysis of porous composite materials, in particular to a multi-scale modeling and simulation method for porous composite materials. Background technique [0002] Porous composite materials use porous materials as supports to modify or load other functional substances. It combines the advantages of inorganic materials and organic polymer materials. It is a new type of material with excellent performance. Applications are increasingly widespread. [0003] Membrane electrode is one of the core components of proton exchange membrane fuel cell, which is a typical porous composite material, which is composed of Pt catalyst, carbon support and ionomer. Among them, the catalyst particles are the reaction active devices, the carbon carrier plays the role of supporting the catalyst, and the ionomer is used as the matrix to transport the protons generated by the reaction; the pores are also an important feature of the memb...

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Problems solved by technology

[0005] At present, some researchers have applied the finite element method to analyze the structure and performance of some composite materials, such as in the paper "Numerical investigation of delamination onset and propagation in catalyst layers of PEM fuel cells under hygrothermal cycles" published by Yixiang Zhang et al. The microscopic model of the catalyst layer was established, and the partial mechanical behavior of the catalyst layer under the heat and humidity load was calculated by finite element analysis, which can reflect the relationship between the mesoscopic structure and macroscopic mechanical behavior of the material to a certain extent, but its disadvantage is that Mesoscale, lack of microscopic, such as the prediction of microscopic interface properties, and the setting of interface contact properties is mainly based on estimation, so the accuracy is low

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