Hydrogen-bonding structure and dynamics of aqueous carbonate species from Car-Parrinello molecular dynamics simulations

Journal of Physical Chemistry B

Volumn 113, Issue 3, 2009, Pages 794-802

  Kumar, P Padma ^a,b   Kalinichev, Andrey G ^a,c   Kirkpatrick, R James ^a,d  

^a UNIVERSITY OF ILLINOIS AT URBANA CHAMPAIGN   (United States)

^b INDIAN INSTITUTE OF TECHNOLOGY GUWAHATI   (India)

^c MICHIGAN STATE UNIVERSITY   (United States)

^d MICHIGAN STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CARBON DIOXIDE; CARBONATION; DYNAMICS; HYDRATION; HYDROGEN; MOLECULAR DYNAMICS; ORGANIC ACIDS; STRUCTURAL RELAXATION;

AQUEOUS SOLUTIONS; AQUEOUS SPECIES; CAR-PARRINELLO MOLECULAR DYNAMICS; CAR-PARRINELLO MOLECULAR DYNAMICS SIMULATIONS; CARBONATE SPECIES; CARBONIC ACIDS; DYNAMIC ASPECTS; DYNAMICAL BEHAVIORS; H BONDINGS; H-BONDING NETWORKS; H-BONDS; HYDRATION STRUCTURES; HYDROGEN BONDINGS; HYDROPHOBIC SOLUTES; LIBRATIONAL MOTIONS; NEGATIVE CHARGES; RELAXATION RATES; SIMPLE SALTS; WATER MOLECULES;

MOLECULES;

EID: 61949453217     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp809069g     Document Type: Article

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