Solvent-dependent Crystal Shape of Theophylline using Constant Chemical Potential Molecular Dynamics Simulations

The crystal habit of an organic crystalline material impacts its properties, processing, and performance, especially in pharmaceuticals. In solution crystallization, solvents play a crucial role in modulating the crystal habits by interacting with the different growing facets - either enhancing or inhibiting the growth of specific facets. Thus, an in-depth understanding of the role of the solvent in crystal shape selection is of paramount importance for the design and growth of crystals. In this work, we used constant chemical potential molecular dynamics (CμMD) to simulate the growth of theophylline crystals in solvents with decreasing polarity,