Correlation and prediction of phase behavior of organic compounds in ionic liquids using the nonrandom two-liquid segment activity coefficient model

Chau Chyun Chen; Luke D. Simoni; Joan F. Brennecke; Mark A. Stadtherr

doi:10.1021/ie800048d

Correlation and prediction of phase behavior of organic compounds in ionic liquids using the nonrandom two-liquid segment activity coefficient model

Chau Chyun Chen, Luke D. Simoni, Joan F. Brennecke, Mark A. Stadtherr

Chemical Engineering

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36 Scopus citations

Abstract

Room-temperature ionic liquids have shown great potential as media for reactions and separations. Information on how organic compounds interact with these ionic liquids is crucial in assessing their usefulness. Here, the nonrandom two-liquid segment activity coefficient (NRTL-SAC) model is used first to correlate values of infinite-dilution activity coefficients for organic compounds in ionic liquids and then to predict the phase behavior of various mixtures involving these ionic liquids. NRTL-SAC provides a robust, qualitative predictive model based on four molecular descriptors that are designed to capture molecular surface interaction characteristics: hydrophobicity, hydrophilicity, polarity, and solvation strength.

Original language	English
Pages (from-to)	7081-7093
Number of pages	13
Journal	Industrial and Engineering Chemistry Research
Volume	47
Issue number	18
DOIs	https://doi.org/10.1021/ie800048d
State	Published - Sep 17 2008

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title = "Correlation and prediction of phase behavior of organic compounds in ionic liquids using the nonrandom two-liquid segment activity coefficient model",

abstract = "Room-temperature ionic liquids have shown great potential as media for reactions and separations. Information on how organic compounds interact with these ionic liquids is crucial in assessing their usefulness. Here, the nonrandom two-liquid segment activity coefficient (NRTL-SAC) model is used first to correlate values of infinite-dilution activity coefficients for organic compounds in ionic liquids and then to predict the phase behavior of various mixtures involving these ionic liquids. NRTL-SAC provides a robust, qualitative predictive model based on four molecular descriptors that are designed to capture molecular surface interaction characteristics: hydrophobicity, hydrophilicity, polarity, and solvation strength.",

author = "Chen, {Chau Chyun} and Simoni, {Luke D.} and Brennecke, {Joan F.} and Stadtherr, {Mark A.}",

year = "2008",

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Correlation and prediction of phase behavior of organic compounds in ionic liquids using the nonrandom two-liquid segment activity coefficient model. / Chen, Chau Chyun; Simoni, Luke D.; Brennecke, Joan F. et al.
In: Industrial and Engineering Chemistry Research, Vol. 47, No. 18, 17.09.2008, p. 7081-7093.

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

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T1 - Correlation and prediction of phase behavior of organic compounds in ionic liquids using the nonrandom two-liquid segment activity coefficient model

AU - Chen, Chau Chyun

AU - Simoni, Luke D.

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AU - Stadtherr, Mark A.

PY - 2008/9/17

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AB - Room-temperature ionic liquids have shown great potential as media for reactions and separations. Information on how organic compounds interact with these ionic liquids is crucial in assessing their usefulness. Here, the nonrandom two-liquid segment activity coefficient (NRTL-SAC) model is used first to correlate values of infinite-dilution activity coefficients for organic compounds in ionic liquids and then to predict the phase behavior of various mixtures involving these ionic liquids. NRTL-SAC provides a robust, qualitative predictive model based on four molecular descriptors that are designed to capture molecular surface interaction characteristics: hydrophobicity, hydrophilicity, polarity, and solvation strength.

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Correlation and prediction of phase behavior of organic compounds in ionic liquids using the nonrandom two-liquid segment activity coefficient model

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