(584e) Modeling Nucleation of Organic Molecules with the String Method

Understanding and controlling the nucleation of molecular crystals is a major technical challenge with implications in the manufacture of food, specialty chemicals, construction materials, optical devices, and drugs, among others. The size of critical nuclei, coupled with the stochastic nature of nucleation and the time scales involved, present challenges for both experimental and simulation studies. In this talk, we will present an overview of systems we have studied using the String Method in Collective Variables, in order to understand the nucleation of organic molecules, both from a supercooled melt and from solution. Our approach allows for simulating nucleation from solution at constant supersaturation, by maintaining constant the chemical potentials of the solute, solvent, or both, eliminating solute depletion artifacts in the free energy profiles.