Explicit Treatment of Hydrogen in Thermal Simulations of Polyethylene

A. Henry and G. Chen, Explicit Treatment of Hydrogen in Thermal Simulations of Polyethylene, J. Nanoscale and Microscale Thermophysical Engineering, 13, 2, 99-108 (2009)

• Explicit Treatment of Hydrogen in Thermal Simulations of Polyethylene

Most atomistic simulation studies of polyethylene employ a united-atom representation to reduce complexity and computational costs. The ramifications of such an approximation have been discussed with respect to structural properties but have not been examined with respect to thermal properties. Here we investigate the consequences of simplified united-atom representations by comparing results from the Kirkwood model to molecular dynamics simulations and lattice dynamics calculations based on a more recent potential, which treats all atoms explicitly. Our results indicate that an explicit treatment of all degrees of freedom is necessary and that significant errors can arise if united-atom approaches are used.