On the study of crystal growth via interfacial analysis and string optimization

Abstract

A systematic approach to the study of crystal growth is presented. This approach is based on finding the minimum energy path(s) for crystal growth units docking at the interface. Here, we demonstrate the string-optimizing technique of the finite-temperature string (FTS) method with the theoretical approach of Liu et al. to study the configuration free energies of molecules in higher dimensional space. Using the molecular dynamics simulation and interfacial analysis of morphologically important (010) and (011) faces of α-glycine crystals in aqueous solution as an example, we extend previous studies and show that the FTS method can be used to calculate the fraction of growth units and activation energies of flexible molecules present at the crystal–solution interface. We then discuss our work on the (010) surface of β-glycine grown in a mixed solvent and show that the presence of methanol molecules can inhibit crystal growth.