A streamlined molecular-dynamics workflow for computing solubilities of molecular and ionic crystals

Computing the solubility of crystals in a solvent using atomistic simulations is notoriously challenging due to the complexities and convergence issues associated with free-energy methods, as well as the slow equilibration in direct-coexistence simulations. This paper introduces a molecular-dynamics...

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Veröffentlicht in:	The Journal of chemical physics 2023-11, Vol.159 (18)
Hauptverfasser:	Reinhardt, Aleks, Chew, Pin Yu, Cheng, Bingqing
Format:	Artikel
Sprache:	eng
Schlagworte:	Chemical potential Computation Crystals Energy methods Ethanol Free energy Ionic crystals Molecular dynamics Potential energy Room temperature Sodium chloride Solubility Workflow
Online-Zugang:	Volltext
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