Exact Local Composition Model for Two-Dimensional Lattice Fluids

Abstract

The knowledge on the deviation of local composition from bulk composition has been proven to be powerful for modeling the excess thermodynamic properties of liquid mixtures. However, the exact solution to the local compositions is available for a few cases, such as the one-dimensional (1D) lattice fluids and for certain two-dimensional (2D) lattice fluids (the Ising models). We discover that the long-range correlation in the fluid structure, which is not present in 1D but is important in 2D, is the main reason for the complication of getting the exact local compositions for general 2D lattice fluids. In this work, a general approach for calculating the local compositions in 2D lattice fluids is developed. We show that for any stripe-like 2D lattices, the long-range correlations can be avoided by transforming the system to a multicomponent 1D system. The local compositions of such a system can be determined by minimization of the free energy of the mixture. We found that the local compositions, energy, and...