화학공학소재연구정보센터
Langmuir, Vol.12, No.26, 6537-6546, 1996
Associating Lattice Fluids Near Hard and Interacting Walls
Cubic lattice models of dimerizing and polymerizing fluids have been studied within Wertheim’s Ornstein-Zernike (OZ) matrix formalism to assess the adsorption behavior of such fluids at impenetrable, interacting walls. The OZ matrix formalism is relatively easy-to-handle for these cubic lattice models, due to the absence of liquid-like packing effects. The calculated concentration profiles have been compared to NVT-Monte Carlo simulations. The simulation of the polymerizing fluid employed a biased cluster move, based on the configurational bias scheme of Siepmann and Frenkel. The dimerizing fluid profiles are in nearly quantitative agreement with the simulation results, even for a fully associated, i.e., dimeric fluid. This is in contrast with the polymerizing fluid profiles that show important deviations from the simulation results, especially near interacting walls. It is therefore concluded that better approximations are needed in solving Wertheim’s OZ matrix for the polymerizing fluid.