ID | 66125 |
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Taira, Aoi
Department of Chemistry, Faculty of Science, Okayama University
Okamoto, Ryuichi
Graduate School of Information Science, University of Hyogo
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Sumi, Tomonari
Department of Chemistry, Faculty of Science, Okayama University
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Koga, Kenichiro
Department of Chemistry, Faculty of Science, Okayama University
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Abstract | Solvation free energies μ* of amphiphilic species, methanol and 1,2-hexanediol, are obtained as a function of temperature or pressure based on molecular dynamics simulations combined with efficient free-energy calculation methods. In general, μ* of an amphiphile can be divided into Image ID:d3cp03799a-t1.gif and Image ID:d3cp03799a-t2.gif, the nonpolar and electrostatic contributions, and the former is further divided into Image ID:d3cp03799a-t3.gif and Image ID:d3cp03799a-t4.gif which are the work of cavity formation process and the free energy change due to weak, attractive interactions between the solute molecule and surrounding solvent molecules. We demonstrate that μ* of the two amphiphilic solutes can be obtained accurately using a perturbation combining method, which relies on the exact expressions for Image ID:d3cp03799a-t5.gif and Image ID:d3cp03799a-t6.gif and requires no simulations of intermediate systems between the solute with strong, repulsive interactions and the solute with the van der Waals and electrostatic interactions. The decomposition of μ* gives us several physical insights including that μ* is an increasing function of T due to Image ID:d3cp03799a-t7.gif, that the contributions of hydrophilic groups to the temperature dependence of μ* are additive, and that the contribution of the van der Waals attraction to the solvation volume is greater than that of the electrostatic interactions.
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Published Date | 2023
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Publication Title |
Physical Chemistry Chemical Physics
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Volume | volume25
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Issue | issue45
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Publisher | Royal Society of Chemistry (RSC)
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Start Page | 31107
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End Page | 31117
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ISSN | 1463-9076
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NCID | AA11301773
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Content Type |
Journal Article
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language |
English
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OAI-PMH Set |
岡山大学
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Copyright Holders | © the Owner Societies 2023
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File Version | publisher
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DOI | |
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Related Url | isVersionOf https://doi.org/10.1039/d3cp03799a
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License | http://creativecommons.org/licenses/by-nc/3.0/
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Funder Name |
Japan Society for the Promotion of Science
Japan Science and Technology Agency
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助成番号 | 18KK0151
20H02696
JPMJFS2128
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