These are preliminary reports that have not been peer-reviewed. They should not be regarded as conclusive, guide clinical practice/health-related behavior, or be reported in news media as established information. For more information, please see our FAQs.
4 files

Heterogeneous Interactions Promote Crystallization and Spontaneous Resolution of Chiral Molecules

submitted on 31.07.2019, 05:30 and posted on 31.07.2019, 16:11 by John Carpenter, Michael Gruenwald
Predicting the crystallization behavior of solutions of chiral molecules is a major challenge in the chemical sciences. In this paper, we use molecular dynamics computer simulations to study the crystallization of a family of coarse-grained models of chiral molecules with a broad range of molecular shapes and interactions. Our simulations reproduce the experimental crystallization behavior of real chiral molecules, including racemic and enantiopure crystals, as well as amorphous solids. Using efficient algorithms for the packing of shapes, we enumerate millions of low energy crystal structures for each model and analyze the thermodynamic landscape of polymorphs. In agreement with recent conjectures, our analysis shows that the ease of crystallization is largely determined by the number of competing polymorphs with low free energy. We find that this number, and hence crystallization outcomes, depend on molecular interactions in a simple way: Strongly heterogeneous interactions across molecules promote crystallization and favor the spontaneous resolution of racemic mixtures.


NSF CHE-1900626


Email Address of Submitting Author


University of Utah



ORCID For Submitting Author


Declaration of Conflict of Interest

no conflict of interest