Obtaining Consistent Free Energies for Ion Binding at Surfaces from Solution: Pathways versus Alchemy for Determining Kink Site Stability

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Obtaining Consistent Free Energies for Ion Binding at Surfaces from Solution: Pathways versus Alchemy for Determining Kink Site Stability

Ion incorporation or removal from a solid at the interface with solution is a fundamental part of crystal growth. Despite this, there have been few quantitative determinations of the thermodynamics for such processes from atomistic molecular dynamics due to the associated technical challenges. In th...

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Bibliographic Details
Main Authors:	Silvestri, A., Raiteri, Paolo, Gale, Julian
Format:	Journal Article
Language:	English
Published:	AMER CHEMICAL SOC 2022
Subjects:	Science & Technology Physical Sciences Chemistry, Physical Physics, Atomic, Molecular & Chemical Chemistry Physics METAL-IONS DISSOLUTION WATER SIMULATIONS NACL GROWTH PREDICTION MECHANISM CONSTANT CRYSTALS Alchemy Ions Sodium Chloride Thermodynamics Water
Online Access:	http://hdl.handle.net/20.500.11937/97832

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