Publication: Preferential solvation and elasticity of the hydrogen bonds network in tertiary butyl alcohol-water mixture
Issued Date
2003-10-06
Resource Type
ISSN
00092614
Other identifier(s)
2-s2.0-0141571146
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Mahidol University
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SCOPUS
Bibliographic Citation
Chemical Physics Letters. Vol.379, No.5-6 (2003), 581-587
Suggested Citation
Michael Kiselev, Dmitry Ivlev, Yurii Puhovski, Teerakiat Kerdcharoen Preferential solvation and elasticity of the hydrogen bonds network in tertiary butyl alcohol-water mixture. Chemical Physics Letters. Vol.379, No.5-6 (2003), 581-587. doi:10.1016/j.cplett.2003.08.082 Retrieved from: https://repository.li.mahidol.ac.th/handle/20.500.14594/20805
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Title
Preferential solvation and elasticity of the hydrogen bonds network in tertiary butyl alcohol-water mixture
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.