A New Molecular Modeling Approach To Predict Concomitant Nucleation of Polymorphs

This paper describes the onset of a new approach for the prediction of the nucleation rates of polymorphs crystallized from solution. The first step in the development of the new method is to come to an accurate prediction of the interfacial energy between the nucleus and solution, one of the key factors in the nucleation process. This prediction method is described in the paper and is tested for a simple binary Lennard−Jones mixture. The interfacial energy term shows a decreasing trend with increasing cluster size at cluster sizes between 300 and 750 atoms.