Density functional theory of realistic models of polyethylene liquids in slit pores: comparison with monte carlo simulations.
Density functional theory is applied to study properties of fully detailed, realistic models of polyethylene liquids near surfaces and compared to results from Monte Carlo simulations. When the direct correlation functions from polymer reference interaction site model (PRISM) theory are used as input, the theory somewhat underpredicts the density oscillations near the surface. However, good agreement with simulation is obtained with empirical scaling of the PRISM-predicted direct correlation functions. Effects of attractive interactions are treated using the random-phase approximation. The results of theoretical predictions for the attractive system are also in reasonable agreement with simulation results. In general, the theory performs best when the wall-polymer interaction strength is comparable to polymer-polymer interactions.
Nath
Shyamal K
SK
Department of Materials Engineering, New Mexico Tech, Socorro, New Mexico 87801, USA.
Curro
John G
JG
McCoy
John D
JD