Static and dynamic properties of a n-C100H202 melt from molecular dynamics simulations

We present in this work results from atomistic molecular dynamics simulations of a n-C100H202 melt. This work represents a first effort to simulate a fully equilibrated ensemble of chains of sufficient length to follow Gaussian chains statistics and hence Rouse-like chain dynamics, employing well-validated, realistic potentials. In order to allow full equilibration the simulations were performed at experimental densities at high temperatures (greater than or equal to 450 K). Here we report on the static and dynamic properties of the melt obtained from two models, a united atom and an explicit atom model, and compare these results with experiment, These comparisons allow for a quantitative evaluation of the models and provide insight into the modelled system and the influence of the level of atomistic detail considered.