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 (≥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 modeled system and the influence of the level of atomistic detail considered.