Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5412424 | Journal of Molecular Liquids | 2012 | 6 Pages |
Abstract
⺠Water-acetone mixtures are studied through ab initio molecular dynamics and time series analysis. ⺠Time scales of diffusion and orientational relaxation exhibit nonlinear dependence on concentration. ⺠The dynamics of water-water and water-acetone hydrogen bonds and free OD groups are investigated. ⺠Vibrational spectral diffusion is also studied for OD groups in different hydrogen bonding environments. ⺠Results of spectral diffusion are correlated with the dynamics of hydrogen bonds and also of dangling OD groups.
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Authors
Rini Gupta, Amalendu Chandra,