The lifetime and stability of solute clusters was investigated with the objective of estimating the critical cluster-size, as a function of index of supersaturation, in a solvent environment based on the probability for cluster dissolution. Particularly interesting is the solvent effects of the molecular self-assembly of solute molecules in solution. MD simulations enable free-energy changes associated with the solvation of both monomers and dimers of PABA to be calculated, at temperatures above and below the transition temperature, by which a link to the relative thermodynamic stability of the polymorphs in the bulk might be made.

Key Words: Nucleation, Homogeneous, Heterogeneous, Crystal, Polymorphism, Molecular Assembly, Solution Structure, Molecular Dynamics, Molecular Clusters, Atomistic Potentials, Charge Models, Para-aminobenzoic Acid.

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