Molecular Modeling of Thermosetting Polymers: Effects of Degree of Curing and Chain Length on Thermo-Mechanical Properties.

摘要

We use molecular dynamics (MD) both at the atomistic and coarse-grained level to predict the mechanical and thermal properties of thermosetting polymers. The coarse-grained simulations, where the polymer network is treated as a bead-spring system can capture several important 'general' behaviors of thermosets such as the role of chain length of the resin strands, degree of curing, strain rate and temperature on the thermo-mechanical response of a cured polymer system. Atomistic simulations, on the other hand, can provide detailed microscopic information on the physical properties of thermosetting polymers and can lead to predictions in 'quantitative' agreement with experiments. Recently a number of MD models of thermosets were developed and investigated by some researchers. While generating useful insight into the dependence of the physical properties of thermosetting polymers on their cross-link networks, these studies have either not been able to provide specific correlation with the chemical structure of the resin system (in the case of the coarse-grained simulations) or been significantly affected by the small system size used and the short time simulations (in the case of the atomistic studies).