Our computational approach aims to simulate polymorphic solid-state phase transitions in molecular crystals. By benefiting from biased molecular dynamics simulations, we gained insights into the mechanisms of the phase transitions studied, the characteristics of various metastable forms and transition states, and how to trigger specific phase changes. We primarily studied the α to β phase transition in DL-methionine. This choice was motivated by its complexity. According to thermodynamic and structural classifications, it falls within an intermediate category where both collective and molecule-by-molecule transitions are involved, unlike many systems where only one type is present. Understanding this phase change enabled us to unravel the links between packing and conformational changes from structural, thermodynamic, and mechanistic perspectives. Additionally, this study inspired us to leverage our computational insights to trigger phase transitions in 4DBpFO crystal by applying an electric field and selectively stimulating the lattice modes that drive the transition. Given our success with these complex examples, this approach can be extended to understand phase transitions in other molecular crystals. Such knowledge of specific crystal structures can lead to industrial applications or enable control over their phase transitions for specific purposes.
Saba Ghasemlou was born in Tehran, Iran, in December 1993. Ghasemlou holds a bachelor’s degree in chemistry and a master's degree in analytical chemistry from the University of Tehran. During their Master's, they completed an internship in computational fluid dynamics in Germany. Their master’s thesis was titled "Prediction of Retention Times in Reversed-Phase Chromatography for a Group of Amino Acids Using Molecular Dynamics Simulation". Ghasemlou then pursued a PhD in Computational Solid-State Chemistry within the Computational Theoretical Chemistry Group at the Institute for Molecules and Materials (IMM) at uu77. Currently, they are working as a consultant in chemical safety field, supporting the chemical industries in ensuring the safety and compliance of products entering the European market.