Material property prediction of thermoset polymers by molecular dynamics simulations
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.
Keywords
CROSS-LINKED EPOXY, MECHANICAL-PROPERTIES, FORCE-FIELD, THERMOMECHANICAL RESPONSE, NETWORKS, LINKING, DEFORMATION, COMPOSITES, DENSITY, RESINS
DOI
10.1007/s00707-013-1064-2
Date of this Version
4-2014
Recommended Citation
Li, Chunyu; Coons, Eric; and Strachan, Alejandro, "Material property prediction of thermoset polymers by molecular dynamics simulations" (2014). Birck and NCN Publications. Paper 1586.
http://dx.doi.org/10.1007/s00707-013-1064-2