Hydration properties of magnesium and calcium ions from constrained first principles molecular dynamics

Journal of Chemical Physics

Volumn 127, Issue 7, 2007, Pages

  Ikeda, Takashi ^a   Boero, Mauro ^b,c   Terakura, Kiyoyuki ^d,e  

^a JAPAN ATOMIC ENERGY AGENCY   (Japan)

^b UNIVERSITY OF TSUKUBA   (Japan)

^c JAPAN SCIENCE AND TECHNOLOGY AGENCY   (Japan)

^d HOKKAIDO UNIVERSITY   (Japan)

^e JAPAN ADVANCED INSTITUTE OF SCIENCE AND TECHNOLOGY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

CALCIUM; FREE ENERGY; GLOBAL OPTIMIZATION; HYDRATION; MAGNESIUM; MOLECULAR DYNAMICS;

AQUA COMPLEXES; COORDINATION SHELLS; WATER EXCHANGE REACTIONS;

METAL IONS;

CALCIUM; DIVALENT CATION; MAGNESIUM; WATER;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; SOLUTION AND SOLUBILITY; THERMODYNAMICS;

CALCIUM; CATIONS, DIVALENT; COMPUTER SIMULATION; MAGNESIUM; MODELS, MOLECULAR; SOLUTIONS; THERMODYNAMICS; WATER;

EID: 34548089465     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2768063     Document Type: Article

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52. This point, although characterized by an abrupt variation of the constraint force, is just a change in the curvature of ΔF () similar to point B. These two values of Ncoord might be metastable rather than stable configuration or minima shallow enough to be overcome by kB T fluctuations at 300 K in solution.