## Comparisons Between Integral Equation Theory and Molecular Dynamics Simulations for Atomistic Models of Polyethylene Liquids

Molecular dynamics (MD) simulations were performed on dense liquids of polyethylene chains of 24 and 66 united atom CH{sub 2} units. A series of models was studied ranging in atomistic detail from coarse-grained, freely-jointed, tangent site chains to realistic, overlapping site models subjected to bond angle restrictions and torsional potentials. These same models were also treated with the self-consistent, polymer reference interaction site model (PRISM) theory. The intramolecular and total structure factors, as well as, the intermolecular radial distribution functions g(r) and direct correlation functions C(r) were obtained from theory and simulation. Angular correlation functions were also simulation obtained frommore »