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Computer simulations of NaCl association in polarizable water

โœ Scribed by Smith, David E.; Dang, Liem X.


Book ID
115461106
Publisher
American Institute of Physics
Year
1994
Tongue
English
Weight
976 KB
Volume
100
Category
Article
ISSN
0021-9606

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Interionic potentials of mean force for
โœ David E. Smith; Liem X. Dang ๐Ÿ“‚ Article ๐Ÿ“… 1994 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 465 KB

Potentials of mean force ( PMFs) and solvation properties of SKI2 in polarizable water have been studied using molecular dynamics simulations. The PMF between isolated S?' and Cl-ions involves a stable contact ion-pair state with a binding free energy of -1.8 kcal/mol and a dissociation barrier of 3