Overlapping associating fluids with directional bonds in a bulk and near a hard wall: Monte Carlo study

摘要

Two models have been used in these Monte Carlo simulations: the original model with an angular-dependent associative interaction and a model with an angular-averaged potential, which is better suited For simulation and computationaly more efficient. We show that in the homogeneous case under the same conditions, both models yield a nearly identical interparticle structure, but with a slightly different degree of dimerization. This causes differences between these models in the local density distribution of monomers and dimers when ail inhomogeneity is present. though the resulting local total density distribution is found to be the same. The theoretical predictions based on Wertheim's theory of association are always closer to the simulation data For the model with the angular-averaged potential. [References: 16]