Adsorption of a sodium ion on a smectite clay from constrained ab initio molecular dynamics simulations

Journal of Physical Chemistry C

Volumn 112, Issue 48, 2008, Pages 18832-18839

  Suter, J L ^a,b,c   Boek, E S ^b   Sprik, M ^a  

^a UNIVERSITY OF CAMBRIDGE   (United Kingdom)

^b SCHLUMBERGER CAMBRIDGE RESEARCH   (United Kingdom)

^c UNIVERSITY COLLEGE LONDON   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION; DYNAMICS; FREE ENERGY; METAL IONS; MOLECULAR DYNAMICS; OXYGEN; PHASE SPACE METHODS; QUANTUM CHEMISTRY; REACTION KINETICS; SPHERES;

AB INITIO MOLECULAR DYNAMICS SIMULATIONS; CLAY LAYERS; ENERGY DIFFERENCES; ENERGY REGIONS; MD METHODS; MD SIMULATIONS; PHASE SPACES; POTENTIALS OF MEAN FORCES; REACTION COORDINATES; SMECTITE CLAYS; SODIUM IONS; SPONTANEOUS ADSORPTIONS; SURFACE OXYGENS;

CLAY MINERALS;

EID: 57949107625     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp075946a     Document Type: Article

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