Abstract
An atomistic modeling approach is presented for simulating the interface between a polymer melt and a crystalline solid substrate. As a test case, a thin film of polyethylene (PE) melt confined between a semiinfinite graphite phase on the one side and vacuum on the other is considered. The simulation is carried out in the NPT statistical ensemble with an efficient Monte Carlo (MC) algorithm based on state-of-the-art variable connectivity moves. The atomistic simulations are conducted by describing the PE chains with a united atom model, which considers each methylene (CH2) and methyl (CH3) group along the chain backbone as single interaction sites. To calculate the potential energy of interaction between polymer atoms and the semiinfinite graphite substrate, the method designed by Steele was implemented, capable of incorporating the exact crystallographic structure of graphite. The new approach has allowed us to analyze structural and conformational properties on the length scale of just a few angstroms f...
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