Computational Insights into Mg2+ Dehydration in the Presence of Carbonate

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Computational Insights into Mg2+ Dehydration in the Presence of Carbonate

Water exchange around a free magnesium ion and magnesium paired with carbonate in aqueous solution was studied using free energy methods. Both a rigid-ion and a polarizable force field based on the AMOEBA model were examined. The parameters were adjusted to accurately reproduce the hydration structu...

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Bibliographic Details
Main Authors:	Aufort, Julie, Raiteri, Paolo, Gale, Julian
Format:	Journal Article
Language:	English
Published:	AMER CHEMICAL SOC 2022
Subjects:	Science & Technology Physical Sciences Chemistry, Multidisciplinary Geochemistry & Geophysics Chemistry Molecular dynamics Water exchange Free energy Polarization MOLECULAR-DYNAMICS SIMULATIONS GIBBS FREE-ENERGY WATER EXCHANGE DOLOMITE PRECIPITATION DIFFUSION-COEFFICIENTS ION HYDRATION THERMODYNAMICS SOLVATION PARAMETERS MECHANISM
Online Access:	http://purl.org/au-research/grants/arc/FL180100087 http://hdl.handle.net/20.500.11937/91505

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