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Dynamics of Hydration Water on Rutile Studied by Backscattering Neutron Spectroscopy and Molecular Dynamics Simulation

โœ Scribed by Mamontov, E.; Wesolowski, D. J.; Vlcek, L.; Cummings, P. T.; Rosenqvist, J.; Wang, W.; Cole, D. R.


Book ID
121380052
Publisher
American Chemical Society
Year
2008
Tongue
English
Weight
294 KB
Volume
112
Category
Article
ISSN
1932-7447

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Molecular dynamics was used to study the hydration of superoxide (0 2). The Helmholtz free energy of hydration of 0, was estimated by the thermodynamic integration method. The diffusion of 0, and the water structure around 0 2 were also studied. Two water models were used in the calculations and the