Two-dimensional model for mixtures of enantiomers, bent hard needles: a Monte Carlo simulation

摘要

We study the statistical mechanical conditions under which segregation of racemic mixtures of chiral molecules is possible in a two-dimensional fluid model. Motivated by experimental evidence indicating that chiral hydrophilic heads of amphiphilic molecules lying in a monolayer can crystallize undergoing a chiral phase separation, we propose a two-dimensional system to model the projection of the chiral head of amphiphilic molecules in a monolayer. The molecules of our model are infinitely hard and infinitely thin. We consider interactions with only a repulsive contribution where molecules have no effective area (two-dimensional volume). As a consequence all effects found are due to excluded area. The Monte Carlo Gibbs ensemble is used to study phase separation whereas constant pressure simulations are performed to obtain equations of state of pure and racemic systems. We find that for this simple model segregation is generally possible in the very high density regime. (C) 2004 Elsevier B.V. All rights reserved.