Phase behavior computational strategies

We will of course be rather more focused here. We shall be concerned with the generic computational strategies needed to address the problems of phase behavior. The physical context we shall explore will not extend beyond the structural organization of the elementary phases (liquid, vapor, crystalline) of matter, although the strategies are much more widely applicable than this. We shall have nothing to say about a wide spectrum of techniques (density functional theory [1], integral equation theories [2], anharmonic perturbation... 

The phenomenon of phase behavior is the organization of many-body systems into forms which reflect the interplay between constraints imposed macro-scopically (through the prevailing external conditions) and microscopically (through the interactions between the elementary constituents). In this article we focus on generic computational strategies needed to address the problems of phase behavior, or more specifically the task of mapping equilibrium phase boundaries. 

Solvation effects were neglected in the Kubicki and Apitz study, in part, because of limited computer power.65 As a matter of general practice, however, one would probably run these types of gas-phase calculations prior to running simulations within a solvent even with unlimited computer resources. This is a common strategy to evaluate the effects of solvation on structure and one that provides an initial guess for the solvation calculations. One advantage of the molecular modeling approach is the ability to add and subtract components at will in order to assess the effects they have on the behavior of the system. 

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