Solution Thermodynamics of l-Glutamic Acid Polymorphs from Finite-Sized Molecular Dynamics Simulations.

ABSTRACT: Efficiently obtaining atomic-scale thermodynamic parameters characterizing crystallization from solution is key to developing the modeling strategies needed in the quest for digital design strategies for industrial crystallization processes. Based on the thermodynamics of crystal nucleation in confined solutions, we develop a simulation framework to efficiently estimate the solubility and surface tension of organic crystals in solution from a few unbiased molecular dynamics simulations at a reference temperature. We then show that such a result can be extended with minimal computational overhead to capture the solubility curve. This enables an efficient and self-consistent estimate of the solubility and limit of solution stability associated with crystal nucleation in molecular systems fro

SUBMITTER: Bachtiger F 

PROVIDER: S-EPMC11741101 | biostudies-literature | 2025 Jan

REPOSITORIES: biostudies-literature