TY - JOUR
T1 - Computing thermomechanical properties of crosslinked epoxy by molecular dynamic simulations
AU - Yang, Shaorui
AU - Qu, Jianmin
PY - 2012/9/28
Y1 - 2012/9/28
N2 - This paper reports the use of molecular dynamics simulations to study the thermomechanical properties of an epoxy molding compound formed by curing tri/tetra-functionalized EPN1180 with Bisphenol-A. An interactive crosslinking-relaxation methodology is developed to construct the simulation cell. This crosslinking-relaxation methodology allows the construction of highly crosslinked polymer network from a given set of monomers. Based on this computational algorithm, three-dimensional simulation cells can be constructed. By using an existing polymer consistent force-field, several thermomechanical properties of the model epoxy are computed such as the curing induced shrinkage, gelation point, coefficient of thermal expansion, glass transition temperature, Young's modulus and Poisson's ratio. The dependence of these properties on crosslink density and temperature is also investigated. Simulated results are compared with existing theoretical or experimentally measured values when available. Good agreements are observed.
AB - This paper reports the use of molecular dynamics simulations to study the thermomechanical properties of an epoxy molding compound formed by curing tri/tetra-functionalized EPN1180 with Bisphenol-A. An interactive crosslinking-relaxation methodology is developed to construct the simulation cell. This crosslinking-relaxation methodology allows the construction of highly crosslinked polymer network from a given set of monomers. Based on this computational algorithm, three-dimensional simulation cells can be constructed. By using an existing polymer consistent force-field, several thermomechanical properties of the model epoxy are computed such as the curing induced shrinkage, gelation point, coefficient of thermal expansion, glass transition temperature, Young's modulus and Poisson's ratio. The dependence of these properties on crosslink density and temperature is also investigated. Simulated results are compared with existing theoretical or experimentally measured values when available. Good agreements are observed.
KW - Cross-linked epoxy
KW - Molecular dynamics simulation
KW - Structural-property correlation
UR - http://www.scopus.com/inward/record.url?scp=84866407268&partnerID=8YFLogxK
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U2 - 10.1016/j.polymer.2012.08.045
DO - 10.1016/j.polymer.2012.08.045
M3 - Article
AN - SCOPUS:84866407268
SN - 0032-3861
VL - 53
SP - 4806
EP - 4817
JO - Polymer
JF - Polymer
IS - 21
ER -