Material property prediction of thermoset polymers by molecular dynamics simulations

Chunyu Li, Purdue University, Birck Nanotechnology Center
Eric Coons, Purdue University, Birck Nanotechnology Center
Alejandro Strachan, Purdue University, Birck Nanotechnology Center

Abstract

Molecular dynamics simulations are conducted to predict thermal and mechanical properties of a family of thermoset polymers. We focus on the effect of cross-linkers on density, glass transition temperature, elastic constants, and strength. The polymers are composed of the epoxy resin DGEBA (EPON825) and a series of cross-linkers with different number of active sites and rigidity 33DDS, 44DDS, APB133, TREN, and TAPA. Our simulations quantify effects of cross-linkers on thermal and mechanical properties.

Discipline(s)

Nanoscience and Nanotechnology