TY - JOUR
T1 - A coarse-grained model for epoxy molding compound
AU - Yang, Shaorui
AU - Cui, Zhiwei
AU - Qu, Jianmin
PY - 2014/2/13
Y1 - 2014/2/13
N2 - 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.
AB - 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.
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U2 - 10.1021/jp409297t
DO - 10.1021/jp409297t
M3 - Article
AN - SCOPUS:84894045321
SN - 1520-6106
VL - 118
SP - 1660
EP - 1669
JO - Journal of Physical Chemistry B
JF - Journal of Physical Chemistry B
IS - 6
ER -