Dissociation of NaCl in water from ab initio molecular dynamics simulations

Journal of Chemical Physics

Volumn 132, Issue 11, 2010, Pages

  Timko, Jeff ^a   Bucher, Denis ^a,b   Kuyucak, Serdar ^a  

^a UNIVERSITY OF SYDNEY   (Australia)

^b UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; AB INITIO MOLECULAR DYNAMICS SIMULATION; BINDING FREE ENERGY; CLASSICAL MODEL; CLASSICAL MOLECULAR DYNAMICS; COORDINATION NUMBER; FORCE FIELDS; FORCE METHOD; HYDRATION WATER; IN-BETWEEN; ION PAIRS; PARAMETRIZATIONS; POTENTIAL OF MEAN FORCE; TRANSITION BARRIER; TRANSITION STATE; WATER DIPOLES;

BINDING ENERGY; DISSOCIATION; ELECTRIC DIPOLE MOMENTS; MOLECULAR DYNAMICS;

SODIUM CHLORIDE;

SODIUM CHLORIDE; WATER;

ARTICLE; CHEMICAL MODEL; CHEMISTRY; MOLECULAR DYNAMICS; QUANTUM THEORY; SOLUBILITY;

MODELS, CHEMICAL; MOLECULAR DYNAMICS SIMULATION; QUANTUM THEORY; SODIUM CHLORIDE; SOLUBILITY; WATER;

EID: 77949709452     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3360310     Document Type: Article

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