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Pair-correlation entropy of hydrophobic hydration: decomposition into translational and orientational contributions
Masahiro Kinoshita1, Nobuyuki Matubayasi, Yuichi Harano
1Institute of Advanced Energy, Kyoto University, Uji, Kyoto 611-0011, Japan. kinoshit@iae.kyoto-u.ac.jp
Abstract:
We develop an efficient method to evaluate the translational and orientational contributions to the solute-water pair-correlation entropy that is a major component of the hydration entropy. A water molecule is modeled as a hard sphere of diameter dS=0.28 nm in which a point dipole and a point quadrupole of tetrahedral symmetry are embedded. A hard sphere of diameter dM, a hydrophobic solute, is immersed at infinite dilution in the model water. The pair-correlation entropy is decomposed into the translational and orientational contributions in an analytical manner using the angle-dependent Ornstein-Zernike integral equation theory. The two contributions are calculated for solutes with a variety of sizes (0.6
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