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Abstract We extend the sigma enlarging bridge (SEB) function proposed previously [T. Miyata et al., AIP. Adv. 9, 025310 (2019)] to a heteronuclear Lennard-Jones (LJ) diatomic solute molecule solvated in… Click to show full abstract
Abstract We extend the sigma enlarging bridge (SEB) function proposed previously [T. Miyata et al., AIP. Adv. 9, 025310 (2019)] to a heteronuclear Lennard-Jones (LJ) diatomic solute molecule solvated in an LJ monatomic solvent, so that it can be used in the Ornstein-Zernike theoretical framework. While the SEB function includes an adjustable parameter, its transferability from a monatomic solute to a heteronuclear diatomic one is confirmed in this study, even for a completely buried solute site. Using thus extended SEB function, the accuracy of the solvation free energy is improved significantly.
Journal Title: Chemical Physics Letters
Year Published: 2020
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