Project Grant 2240526

This $165,123 project grant from the National Science Foundation's Mathematical and Physical Sciences program will support the development of new computational methods and software tools for predicting polymorphic crystal structures of organic molecules and elucidating phase transition mechanisms. Mark Tuckerman of New York University and Jerome Delhommelle of the University of North Dakota will create a topological theory for crystal structure generation based solely on molecular order parameters without requiring intermolecular interaction modeling. They will also develop new collective variable descriptions aided by machine learning to study polymorphic transitions using enhanced sampling techniques. Techniques for mapping locations of water molecules in non-stoichiometric crystal hydrates will be devised as well. Broad dissemination of these prediction tools and their incorporation into crystal engineering pipelines could streamline materials design processes and indicate directions for realizing materials with desired properties. The grant period runs from September 1, 2022 to June 30, 2024.