Computational Insights into Mg2+ Dehydration in the Presence of Carbonate

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

Internet

http://purl.org/au-research/grants/arc/FL180100087
http://hdl.handle.net/20.500.11937/91505

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