New publication: Molecular simulation approaches to study crystal nucleation from solutions

Understanding nucleation from solution is crucial in many scientific fields & and atomistic simulations can help, but choosing the suitable method is tricky. In "Molecular simulation approaches to study crystal nucleation from solutions: Theoretical considerations and computational challenges" (Authors Aaron Finney and Matteo Salvalaglio, open access in WIREs Computational Molecular Sciences), we discuss the insights attainable with different MD-based approaches.

We use studies of NaCl nucleation from aqueous solution to carry out a comparison across methods and with experiments. Not surprisingly, the field is far from quantitative agreement - but a consensus mechanistic picture is starting to emerge!