Particle mechanics, liquid phase chemical limitations

The lattice gas has been used as a model for a variety of physical and chemical systems. Its application to simple mixtures is routinely treated in textbooks on statistical mechanics, so it is natural to use it as a starting point for the modeling of liquid-liquid interfaces. In the simplest case the system contains two kinds of solvent particles that occupy positions on a lattice, and with an appropriate choice of the interaction parameters it separates into two phases. This simple version is mainly of didactical value [1], since molecular dynamics allows the study of much more realistic models of the interface between two pure liquids [2,3]. However, even with the fastest computers available today, molecular dynamics is limited to comparatively small ensembles, too small to contain more than a few ions, so that the space-charge regions cannot be included. In contrast, Monte Carlo simulations for the lattice gas can be performed with 10 to 10 particles, so that modeling of the space charge poses no problem. In addition, analytical methods such as the quasichemical approximation allow the treatment of infinite ensembles. 

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