A molecular dynamics study of alkaline earth metal-chloride complexation in aqueous solution

Journal of Physical Chemistry B

Volumn 112, Issue 45, 2008, Pages 14243-14250

  Larentzos, James P ^a   Criscenti, Louise J ^a  

^a SANDIA NATIONAL LABORATORIES   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ALKALINE EARTH METALS; BARIUM; CALCIUM; DYNAMICS; FREE ENERGY; HYDRATION; IONIZATION OF LIQUIDS; IONS; LIGHT METALS; METAL IONS; MOLECULAR DYNAMICS; POSITIVE IONS; QUANTUM CHEMISTRY; THERMODYNAMIC STABILITY;

AQUEOUS SOLUTIONS; ASSOCIATION CONSTANTS; CATION RADIUSES; CHLORIDE COMPLEXES; CHLORIDE IONS; COMPUTATIONAL STUDIES; CONSISTENT SETS; CONTACT ION PAIRS; ENERGY PROFILES; FIRST HYDRATION SHELLS; HYDRATION FREE ENERGIES; ION FORCE FIELDS; IONIC RADIUSES; MOLECULAR DYNAMICS SIMULATIONS; POTENTIAL OF MEAN FORCES; RELATIVE STABILITIES; RESIDENCE TIMES; WATER MODELS; WATER RESIDENCE TIMES;

METALS;

EID: 57049180143     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp802771w     Document Type: Article

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