The hydration free energy of aqueous Na+ and Cl- at high temperatures predicted by ab initio/classical free energy perturbation: 973 K with 0.535 g/cm3 and 573 K with 0.725 g/cm3

Journal of Physical Chemistry A

Volumn 106, Issue 7, 2002, Pages 1409-1418

  Liu, Wenbin ^a   Sakane, Shinichi ^a   Wood, Robert H ^a   Doren, Douglas J ^a  

^a UNIVERSITY OF DELAWARE   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

FREE ENERGY PERTURBATIONS (FEP);

APPROXIMATION THEORY; COMPUTER SIMULATION; EXTRAPOLATION; HIGH TEMPERATURE EFFECTS; HYDRATION; IONS; MOLECULAR DYNAMICS; PERTURBATION TECHNIQUES;

FREE ENERGY;

EID: 0037149124     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp013568i     Document Type: Article

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