DOI: 10.1063/1.455982. Molecular orientation near liquid–vapor interface of methanol: Simulational study

Molecular orientation near liquid–vapor interface of methanol: Simulational study

10.1063/1.455982

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

Computer simulations with molecular dynamics technique were carried out to investigate properties of liquid–vapor interface of methanol for a wide temperature range of 160–350 K. The estimated surface excess thermodynamic quantities, especially surface entropy, are characteristic of strongly hydrogen-bonding liquids, but the density profile resembles that of simple fluids. Orientational structuring near the surface was also studied, and one apparent tendency, much stronger than that of water, was observed; the methanol molecule projects its methyl group toward the vapor phase. This orientational ordering can be understood as a result of putting a hydrophobic methyl group outside of liquid phase to maximize the number of hydrogen bonds near the surface for energetical stabilization. A considerable part of the thermodynamic anomaly is due to this orientational ordering. Since the electric dipole is almost parallel to the surface in this orientation, the calculated surface potential is quite small, about −30 mV at room temperature.

Bibliography

Matsumoto, M., & Kataoka, Y. (1989). Molecular orientation near liquidâvapor interface of methanol: Simulational study. The Journal of Chemical Physics, 90(4), 2398â2407.

Authors 2

Mitsuhiro Matsumoto (first)
Yosuke Kataoka (additional)

References 20 Referenced 104

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10.1021/j150552a029 / J. Phys. Chem. (1957)
10.1063/1.448808 / J. Chem. Phys. (1985)
10.1080/00268978500101421 / Mol. Phys. (1985)
10.1080/00268978700102181 / Mol. Phys. (1987)
10.1021/j100303a002 / J. Phys. Chem. (1987)
10.1063/1.453923 / J. Chem. Phys. (1988)
10.1063/1.453919 / J. Chem. Phys. (1988)
10.1039/df9674300115 / Discuss. Faraday Soc. (1967)
10.1021/ja00392a016 / J. Am. Chem. Soc. (1981)
{'key': '2024021007105404600_r10'}
{'key': '2024021007105404600_r11'}
{'key': '2024021007105404600_r12', 'first-page': '658', 'volume': '29', 'year': '1955', 'journal-title': 'Zh. Eksp. Teor. Fiz.'} / Zh. Eksp. Teor. Fiz. (1955)
10.1002/bbpc.19830870411 / Ber. Bunsenges. Phys. Chem. (1983)
{'key': '2024021007105404600_r14'}
{'key': '2024021007105404600_r15'}
10.1098/rspa.1966.0244 / Proc. R. Soc. London, Ser. A (1966)
{'key': '2024021007105404600_r17'}
{'key': '2024021007105404600_r18'}
{'key': '2024021007105404600_r19'}

Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 9:10 a.m.)
Deposited	1 year, 6 months ago (Feb. 10, 2024, 4:04 a.m.)
Indexed	4 months, 4 weeks ago (April 5, 2025, 1:07 a.m.)
Issued	36 years, 6 months ago (Feb. 15, 1989)
Published	36 years, 6 months ago (Feb. 15, 1989)
Published Print	36 years, 6 months ago (Feb. 15, 1989)

Funders 0

None

BibTeX

@article{Matsumoto_1989, title={Molecular orientation near liquid–vapor interface of methanol: Simulational study}, volume={90}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.455982}, DOI={10.1063/1.455982}, number={4}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Matsumoto, Mitsuhiro and Kataoka, Yosuke}, year={1989}, month=feb, pages={2398–2407} }

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