| Item type |
itemtype_ver1(1) |
| 公開日 |
2023-06-12 |
| タイトル |
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|
タイトル |
Study of phase equilibria and thermodynamic properties of liquid mixtures using the integral equation theory: Application to water and alcohol mixtures |
|
言語 |
en |
| 著者 |
Yamaguchi, Tsuyoshi
Chong, Song-Ho
Yoshida, Norio
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| アクセス権 |
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|
アクセス権 |
open access |
|
アクセス権URI |
http://purl.org/coar/access_right/c_abf2 |
| 権利 |
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|
言語 |
en |
|
権利情報 |
Copyright 2022 Author(s). Published under an exclusive license by AIP Publishing. This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing.The following article appeared in (The Journal of Chemical Physics. 157, 234502 (2022)) and may be found at (https://doi.org/10.1063/5.0131475). |
| 内容記述 |
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|
内容記述タイプ |
Abstract |
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内容記述 |
A theoretical method for calculating the thermodynamic properties and phase equilibria of liquid–liquid mixtures using the integral equation theory is proposed. The solvation chemical potentials of the two components are evaluated by the integral equation theory and the isothermal–isobaric variation of the total density with composition is determined to satisfy the Gibbs–Duhem relation. Given the density of a pure component, the method can calculate the densities of the mixture at any composition. Furthermore, it can treat the phase equilibrium without thermodynamic inconsistency with respect to the Gibbs–Duhem relation. This method was combined with the reference interaction-site model integral equation theory and applied to mixtures of water + 1-alcohol by changing the alcohol from methanol to 1-butanol. The destabilization of the mixing Gibbs energy by increasing the hydrophobicity of the alcohol and demixing of the water–butanol mixture were reproduced. However, quantitative agreement with experiments is not satisfactory, and further improvements of the integral equation theory and the molecular models are required. |
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言語 |
en |
| 出版者 |
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出版者 |
AIP Publishing |
|
言語 |
en |
| 言語 |
|
|
言語 |
eng |
| 資源タイプ |
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資源タイプ識別子 |
http://purl.org/coar/resource_type/c_6501 |
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資源タイプ |
journal article |
| 出版タイプ |
|
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出版タイプ |
VoR |
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出版タイプResource |
http://purl.org/coar/version/c_970fb48d4fbd8a85 |
| 関連情報 |
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|
関連タイプ |
isVersionOf |
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|
識別子タイプ |
DOI |
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関連識別子 |
https://doi.org/10.1063/5.0131475 |
| 収録物識別子 |
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収録物識別子タイプ |
PISSN |
|
収録物識別子 |
0021-9606 |
| 書誌情報 |
en : The Journal of Chemical Physics
巻 157,
号 23,
p. 234502,
発行日 2022-12-21
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| ファイル公開日 |
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|
日付 |
2023-12-21 |
|
日付タイプ |
Available |
5_0131475.pdf (4.9 MB)
