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|Title:||Preferential solvation and elasticity of the hydrogen bonds network in tertiary butyl alcohol-water mixture|
G.A. Krestov Institute of Solution Chemistry of the Russian Academy of Sciences
|Keywords:||Chemistry;Physics and Astronomy|
|Citation:||Chemical Physics Letters. Vol.379, No.5-6 (2003), 581-587|
|Abstract:||Molecular dynamics simulations have been performed for water-tertiary butyl alcohol (TBA) mixtures in the water rich region. Examination of the Kirkwood-Buff integrals, local composition, and potential mean force for concentration in the range 0.05-0.07 TBA mole fraction leads to insight into the unexpected behaviors of some thermodynamics properties. Hydrophobic hydration phenomena and solvent-solute association are discussed at the molecular level. Since the hydrogen bond network elasticity modulus is a quantitative measure of the resistance of the water hydrogen bonds network to external perturbation arising from solvent-solute interactions, a first principle calculation of the elasticity modulus was carried out. © 2003 Published by Elsevier B.V.|
|Appears in Collections:||Scopus 2001-2005|
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