First principles simulations of the structural and dynamical properties of hydrated metal ions Me2+ and solvated metal carbonates (Me = Ca, Mg, and Sr)

Crystal Growth and Design

Volumn 10, Issue 10, 2010, Pages 4292-4302

  Di Tommaso, Devis ^a   De Leeuw, Nora H ^a  

^a UNIVERSITY COLLEGE LONDON   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

AQUEOUS COMPLEXES; AQUEOUS SOLUTIONS; AVERAGE TEMPERATURE; BUILDING BLOCKES; BUILDING UNITS; CALCIUM BICARBONATE; COORDINATION MODES; COORDINATION NUMBER; COORDINATION SPHERE; DENSITY FUNCTIONALS; DIFFUSION TIME; DYNAMICAL PROPERTIES; FIRST HYDRATION SHELL; FIRST PRINCIPLES MOLECULAR DYNAMICS; FIRST-PRINCIPLES SIMULATIONS; GRADIENT-CORRECTED; HALIDE IONS; HYDRATION NUMBER; HYDRATION SHELL; INTERCONVERSIONS; ION PAIRS; MAGNESIUM CARBONATE; MAGNESIUM IONS; METAL CARBONATES; MOLECULAR DYNAMICS SIMULATIONS; MONODENTATES; WATER EXCHANGE; WATER MOLECULE; WATER STRUCTURE;

CALCIUM CARBONATE; CARBONATION; COORDINATION REACTIONS; DENSITY FUNCTIONAL THEORY; HEAVY WATER; HYDRATION; MAGNESIUM; METAL IONS; METALS; MOLECULAR DYNAMICS; MOLECULES; SHELLS (STRUCTURES); SOLUTIONS; SPHERES; STRONTIUM;

CALCIUM;

EID: 77957721685     PISSN: 15287483     EISSN: 15287505     Source Type: Journal    
DOI: 10.1021/cg100055p     Document Type: Conference Paper

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