A coarse-grained model for epoxy molding compound

Shaorui Yang, Zhiwei Cui, Jianmin Qu

Research output: Contribution to journalArticlepeer-review

63 Scopus citations

Abstract

We present a coarse-grained model for molecular dynamics simulations of an epoxy system composed of epoxy phenol novolac as epoxy monomer and bisphenol-A as the cross-linking agent. The epoxy and hardener molecules are represented as short chains of connected beads, and cross-linking is accomplished by introducing bonds between reactive beads. The interbead potential, composed of Lennard-Jones, bond stretching, and angle bending terms, is parametrized through an optimization process based on a particle swarm optimization method to fit certain key thermomechanical properties of the material obtained from experiments and previous full atomistic simulations. The newly developed coarse-grained model is capable of predicting a number of thermomechanical properties of the epoxy system. The predictions are in very good agreement with available data in the literature. More importantly, our coarse-grained model is capable of predicting tensile failure of the epoxy system, a capability that no other conventional molecular dynamic simulation model has. Finally, our coarse-grained model can speed up the simulations by more than an order of magnitude when compared with traditional molecular dynamic simulations.

Original languageEnglish
Pages (from-to)1660-1669
Number of pages10
JournalJournal of Physical Chemistry B
Volume118
Issue number6
DOIs
StatePublished - 13 Feb 2014

Fingerprint

Dive into the research topics of 'A coarse-grained model for epoxy molding compound'. Together they form a unique fingerprint.

Cite this