Local Composition for
a Binary Mixture of Particles
on a Three-Dimensional Ising Lattice
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Abstract
Results from Monte Carlo (MC) simulations are reported
for a binary
mixture of particles A and B placed at the nodes of a three-dimensional
cubic Ising lattice, with pairwise nearest neighbor interactions between
species <i>i</i> and <i>j</i>, <i>E</i><sub><i>ij</i></sub>. The local composition is studied
as a function of composition and of the value of the interchange energy
(δ = 2<i>E</i><sub>AB</sub> – <i>E</i><sub>AA</sub> – <i>E</i><sub>BB</sub>). The MC results
are used to assess the accuracy of analytical theories proposed in
the literature as a function of the interchange energy. The local
composition is shown to obey an exact limiting law at high dilution
of one component, thus providing a simple expression for the limiting
activity coefficient. The activity coefficients of the species and
the entropy per particle are computed from the MC data
