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Results are presented from atomistic molecular dynamics simulations of the mobile pseudo-hexagonal phase of polyethylene, which occurs under conditions of elevated pressure and temperature. Three different types of model are considered, all of which employ periodic boundary conditions. The first model consists of n-alkane sequences (48×–C 24 H 48 –) that are bonded across the simulation...
We address the problem of simulating the orthorhombic crystal structures of polyethylene (PE) and the long n-alkanes. Experimentally, the lattice parameters of these materials are known to depend on the level of disorder in the crystals. This introduces complications when developing reliable force field parameters for computer models. In this paper we compare the behaviours of three different atomistic...
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