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Zeitschrift für Naturforschung A Contents Vol. 68a (2013)

Z. Naturforsch. 68a, 145 – 151 (2013)

doi:10.5560/ZNA.2012-0100

Structure of Hexafluoroisopropanol–Water Mixtures by Molecular Dynamics Simulations

Toshio Yamaguchi^1,2, Shinya Imura¹, Tadashi Kai¹, and Koji Yoshida¹

¹Department of Chemistry, Fukuoka University, Jonan, Fukuoka 814-0180, Japan

²Advanced Materials Institute, Fukuoka University, Jonan, Fukuoka 814-0180, Japan

Received September 29, 2012 / published online February 15, 2013

Reprint requests to: T. Y.; E-mail: yamaguch@fukuoka-u.ac.jp

The structure of aqueous mixtures of 1,1,1,3,3,3-hexafluoro-propane-2-ol (HFIP) has been investigated at an alcohol mole fraction (x_HFIP) of 0.1, 0.2, and 0.4 by molecular dynamics (MD) simulation. The simulated pair correlation functions were compared with those obtained by empirical potential structure refinement (EPSR) modelling combined with neutron diffraction with isotopic substitution experiment. It is demonstrated that microheterogeneities of HFIP and water clusters occur at x_HFIP = 0.1 and 0.2 and that the tetrahedral-like structure of water is mostly disrupted at x_HFIP = 0.4. The evolution of the microscopic structure of the water–water, alcohol–water, and alcohol–alcohol pairs with alcohol concentration is revealed in terms of pair correlation functions and discussed from the standpoint of hydrophilic and hydrophobic hydration.

Key words: MD Simulation; Hexafluoroisopropanol; Water; Microhetrogeneities; Hydration.

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