Atomistic simulations of calcium uranyl(VI) carbonate adsorption on calcite and stepped-calcite surfaces

Environmental Science and Technology

Volumn 46, Issue 14, 2012, Pages 7587-7594

  Doudou, Slimane ^a   Vaughan, David J ^a   Livens, Francis R ^a   Burton, Neil A ^a  

^a UNIVERSITY OF MANCHESTER   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

AQUEOUS CONDITION; ATOMISTIC SIMULATIONS; BINDING MODES; CALCITE SURFACE; CLASSICAL MOLECULAR DYNAMICS; ENERGY PROFILE; ENVIRONMENTAL SYSTEMS; FREE-ENERGY CALCULATIONS; MINERAL SURFACES; UMBRELLA SAMPLING; URANYL COMPLEXES; WATER MONOLAYERS;

ADSORPTION; BINDING ENERGY; CALCIUM; CALCIUM CARBONATE; CARBONATION; COMPUTATIONAL CHEMISTRY; FREE ENERGY; MOLECULAR DYNAMICS; MONOLAYERS; SPHERES; URANIUM; URANIUM ALLOYS; URANIUM COMPOUNDS;

CALCITE;

CALCIUM CARBONATE; CARBONIC ACID DERIVATIVE; WATER;

ADSORPTION; AQUEOUS SOLUTION; CALCITE; CALCIUM; CATION; CHEMICAL BINDING; EXPERIMENTAL STUDY; MOLECULAR ANALYSIS; URANIUM; WATER;

ADSORPTION; ARTICLE; CALCULATION; ENERGY; MOLECULAR DYNAMICS; SAMPLING; SIMULATION;

ADSORPTION; CALCIUM CARBONATE; CARBONATES; CATIONS; MOLECULAR DYNAMICS SIMULATION; SURFACE PROPERTIES; THERMODYNAMICS; URANIUM COMPOUNDS; WATER;

EID: 84863976409     PISSN: 0013936X     EISSN: 15205851     Source Type: Journal    
DOI: 10.1021/es300034k     Document Type: Article

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