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J Phys Chem B. 2014 Apr 24;118(16):4388-96. doi: 10.1021/jp4091602. Epub 2014 Apr 10.

Local structures of methanol-water binary solutions studied by soft X-ray absorption spectroscopy.

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The Institute for Molecular Science, Myodaiji, Okazaki 444-8585, Japan.


Liquid methanol shows one- and two-dimensional (1D/2D) hydrogen bond (HB) networks, and liquid water shows three-dimensional (3D) HB networks. We have clearly found three different local structures around the methyl group of methanol-water binary solutions (CH3OH)X(H2O)1-X at different concentrations in C K-edge soft X-ray absorption spectroscopy (XAS). With the help of molecular dynamics simulations, we have discussed the concentration dependence of the hydrophobic interaction at the methyl group in the C K-edge XAS spectra. In the methanol-rich region I (1.0 > X > 0.7), a small amount of water molecules exists separately around dominant 1D/2D HB networks of methanol clusters. In the region II (0.7 > X > 0.3), the hydrophobic interaction of the methyl group is dominant due to the increase of mixed methanol-water 3D network structures. In the water-rich region III (0.3 > X > 0.05), methanol molecules are separately embedded in dominant 3D HB networks of water. On the other hand, the pre-edge feature in the O K-edge XAS shows almost linear concentration dependence. It means the HB interaction between methanol and water is almost the same as that of water-water and of methanol-methanol.

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