Structure of water-methanol binary mixtures:Role of the water-water interaction

Hideki Tanaka; John Walsh; Keith E. Gubbins

doi:10.1080/00268979200102001

Structure of water-methanol binary mixtures:Role of the water-water interaction

Hideki Tanaka, John Walsh, Keith E. Gubbins

Research output: Contribution to journal › Article › peer-review

28 Citations (Scopus)

Abstract

The structure of water-methanol mixtures at 298·15 K and 1 bar is investigated by means of the extended RISM equation with an HNC-like closure. Radial distribution functions between interaction sites are obtained for the mixture at room temperature and pressure. The OPLS model is used for the methanol-methanol interaction; both the MCY and TIPS potentials are used for the water-water interaction. An association of hydrophobic groups in methanol can be observed in water-rich mixtures. The association of hydrophobic groups is of the solvent-separated type for the MCY water potential, while the direct contact of hydrophobic groups is favourable for the TIPS water. The qualitative difference in the character of association is examined in terms of the differences in the water-water interaction. It is found that the difference in the characteristics of the association arises mainly from the short-range repulsion between oxygen atoms rather than the difference in the Coulombic interaction.

Original language	English
Pages (from-to)	1221-1233
Number of pages	13
Journal	Molecular Physics
Volume	76
Issue number	5
DOIs	https://doi.org/10.1080/00268979200102001
Publication status	Published - 1992
Externally published	Yes

ASJC Scopus subject areas

Biophysics
Molecular Biology
Condensed Matter Physics
Physical and Theoretical Chemistry

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title = "Structure of water-methanol binary mixtures:Role of the water-water interaction",

abstract = "The structure of water-methanol mixtures at 298·15 K and 1 bar is investigated by means of the extended RISM equation with an HNC-like closure. Radial distribution functions between interaction sites are obtained for the mixture at room temperature and pressure. The OPLS model is used for the methanol-methanol interaction; both the MCY and TIPS potentials are used for the water-water interaction. An association of hydrophobic groups in methanol can be observed in water-rich mixtures. The association of hydrophobic groups is of the solvent-separated type for the MCY water potential, while the direct contact of hydrophobic groups is favourable for the TIPS water. The qualitative difference in the character of association is examined in terms of the differences in the water-water interaction. It is found that the difference in the characteristics of the association arises mainly from the short-range repulsion between oxygen atoms rather than the difference in the Coulombic interaction.",

author = "Hideki Tanaka and John Walsh and Gubbins, {Keith E.}",

note = "Funding Information: We thank the Department of Energy (grant No. DE-FG02-88ER 13974) and the Gas Research Institute (No. 5087-260-1452) for support of this work. One of the authors (H.T.) is grateful to Prof. V. Vacek for critical reading of the manuscript, and to the Yamada Science Foundation for support during his stay in Cornell University.",

year = "1992",

doi = "10.1080/00268979200102001",

language = "English",

volume = "76",

pages = "1221--1233",

journal = "Molecular Physics",

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T1 - Structure of water-methanol binary mixtures:Role of the water-water interaction

AU - Tanaka, Hideki

AU - Walsh, John

AU - Gubbins, Keith E.

N1 - Funding Information: We thank the Department of Energy (grant No. DE-FG02-88ER 13974) and the Gas Research Institute (No. 5087-260-1452) for support of this work. One of the authors (H.T.) is grateful to Prof. V. Vacek for critical reading of the manuscript, and to the Yamada Science Foundation for support during his stay in Cornell University.

PY - 1992

Y1 - 1992

N2 - The structure of water-methanol mixtures at 298·15 K and 1 bar is investigated by means of the extended RISM equation with an HNC-like closure. Radial distribution functions between interaction sites are obtained for the mixture at room temperature and pressure. The OPLS model is used for the methanol-methanol interaction; both the MCY and TIPS potentials are used for the water-water interaction. An association of hydrophobic groups in methanol can be observed in water-rich mixtures. The association of hydrophobic groups is of the solvent-separated type for the MCY water potential, while the direct contact of hydrophobic groups is favourable for the TIPS water. The qualitative difference in the character of association is examined in terms of the differences in the water-water interaction. It is found that the difference in the characteristics of the association arises mainly from the short-range repulsion between oxygen atoms rather than the difference in the Coulombic interaction.

AB - The structure of water-methanol mixtures at 298·15 K and 1 bar is investigated by means of the extended RISM equation with an HNC-like closure. Radial distribution functions between interaction sites are obtained for the mixture at room temperature and pressure. The OPLS model is used for the methanol-methanol interaction; both the MCY and TIPS potentials are used for the water-water interaction. An association of hydrophobic groups in methanol can be observed in water-rich mixtures. The association of hydrophobic groups is of the solvent-separated type for the MCY water potential, while the direct contact of hydrophobic groups is favourable for the TIPS water. The qualitative difference in the character of association is examined in terms of the differences in the water-water interaction. It is found that the difference in the characteristics of the association arises mainly from the short-range repulsion between oxygen atoms rather than the difference in the Coulombic interaction.

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IS - 5

ER -

Structure of water-methanol binary mixtures:Role of the water-water interaction

Abstract

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