Michael KiselevDmitry IvlevYurii PuhovskiTeerakiat KerdcharoenG.A. Krestov Institute of Solution Chemistry of the Russian Academy of SciencesMahidol University2018-07-242018-07-242003-10-06Chemical Physics Letters. Vol.379, No.5-6 (2003), 581-587000926142-s2.0-0141571146https://repository.li.mahidol.ac.th/handle/20.500.14594/20805Molecular 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.Mahidol UniversityChemistryPhysics and AstronomyArticleSCOPUS10.1016/j.cplett.2003.08.082