TY - JOUR
T1 - Effect of cross-linker length on the thermal and volumetric properties of cross-linked epoxy networks: A molecular simulation study
T2 - A molecular simulation study
AU - Soni, Nipun
AU - Lin, Po-Han
AU - Khare, Rajesh
N1 - Funding Information:
Financial support received from Office of Naval Research (ONR, award number N00014-09-1-0626 ) for this work is gratefully acknowledged. Authors also thank Gregory McKenna and Sindee Simon for discussions on the topic of cooling rate dependence of glass transition temperature.
PY - 2012/2/17
Y1 - 2012/2/17
N2 - Volumetric and thermal properties of cross-linked epoxy systems consisting of diglycidyl ether of bisphenol A (DGEBA) and poly(oxypropylene) (POP) diamines of four different lengths ranging from 3 to 68 units were investigated by molecular dynamics (MD) simulations. The cross-linked structures were built by using the simulated annealing polymerization approach. The density, coefficients of volume thermal expansion and glass transition temperature (Tg) of each of the four cross-linked epoxy systems were obtained from their volume-temperature behavior. The densities obtained in the simulations agreed well with the experimental values, whereas the coefficients of volume thermal expansion were at least 30 % lower than their corresponding experimental results. The predicted Tg values were higher than the experimental values due to the considerably faster cooling rates that are used in the simulations. It was observed that an increase in the chain length of the cross-linker POP-diamines led
AB - Volumetric and thermal properties of cross-linked epoxy systems consisting of diglycidyl ether of bisphenol A (DGEBA) and poly(oxypropylene) (POP) diamines of four different lengths ranging from 3 to 68 units were investigated by molecular dynamics (MD) simulations. The cross-linked structures were built by using the simulated annealing polymerization approach. The density, coefficients of volume thermal expansion and glass transition temperature (Tg) of each of the four cross-linked epoxy systems were obtained from their volume-temperature behavior. The densities obtained in the simulations agreed well with the experimental values, whereas the coefficients of volume thermal expansion were at least 30 % lower than their corresponding experimental results. The predicted Tg values were higher than the experimental values due to the considerably faster cooling rates that are used in the simulations. It was observed that an increase in the chain length of the cross-linker POP-diamines led
KW - Cross-linked epoxy
KW - Glass transition temperature
KW - Molecular simulation
UR - http://www.scopus.com/inward/record.url?scp=84870522900&partnerID=8YFLogxK
U2 - 10.1016/j.polymer.2011.12.051
DO - 10.1016/j.polymer.2011.12.051
M3 - Article
VL - 53
SP - 1015
EP - 1019
JO - Polymer
JF - Polymer
IS - 4
ER -