Monte Carlo method, mixing theory

The goal of the present chapter is to describe some methods and approaches developed in the framework of the thermodynamic theory of adsorption. We confine ourselves to the thermodynamic approach, because this approach allows for direct engineering applications. The simulations in the framework of the thermodynamic approach are relatively simple and well repeatable, so that the algorithm for numerical solutions of the corresponding equilibrium problem may be generated on the basis of a relatively short and informal description. An alternative may be provided by ab initio calculations, direct appfication of the statistical mechanics (Monte Carlo) or other types of molecular simulations. These computations are much more complicated and they have not yet reached the stage where they may be directly used for modeling a wide variety of the practically important cases of mixed adsorption. 

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