COSMO-RS assisted solvent screening for liquid-liquid extraction of mono ethylene glycol from aqueous streams

L.Y. Garcia Chavez; A.J. Hermans; Boelo Schuur; A.B. de Haan

doi:10.1016/j.seppur.2011.11.041

COSMO-RS assisted solvent screening for liquid-liquid extraction of mono ethylene glycol from aqueous streams

L.Y. Garcia Chavez, A.J. Hermans, Boelo Schuur, A.B. de Haan

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Abstract

Separation of polar mixtures from water is one of the most energy consuming operations in industry, because of the high heat of vaporization of water. Avoiding evaporation of water by applying liquid–liquid extraction instead of (multi-effect) evaporation can yield large energy-savings. The distribution of mono ethylene glycol and the co-extraction of water are key parameters that depend on the characteristics of the solvent. We here report on the solvent screening for mono ethylene glycol (MEG) extraction from water to maximize the distribution coefficient (DMEG) and selectivity (S) of MEG over water. To speed-up the screening process and avoid unnecessary experiments, COSMO-RS was used to predict the LLE performance of both real and hypothetical solvents for the extraction of MEG from aqueous streams. Based on the σ-electron density-profile analysis, hypothetic tetraoctyl ammonium carboxylate, phosphinate and boronate ILs were considered as potentially interesting. These ILs were tailor made and evaluated in LLE experiments. They outperformed other solvents tested thus far with DMEG up to 0.45, and S up to 3.2 vs DMEG = 0.08 and S = 1.5 for α-terpineol

Original language	English
Pages (from-to)	2-10
Number of pages	9
Journal	Separation and purification technology
Volume	97
DOIs	https://doi.org/10.1016/j.seppur.2011.11.041
Publication status	Published - 2012

Keywords

IR-81930
METIS-288586

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

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10.1016/j.seppur.2011.11.041

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title = "COSMO-RS assisted solvent screening for liquid-liquid extraction of mono ethylene glycol from aqueous streams",

abstract = "Separation of polar mixtures from water is one of the most energy consuming operations in industry, because of the high heat of vaporization of water. Avoiding evaporation of water by applying liquid–liquid extraction instead of (multi-effect) evaporation can yield large energy-savings. The distribution of mono ethylene glycol and the co-extraction of water are key parameters that depend on the characteristics of the solvent. We here report on the solvent screening for mono ethylene glycol (MEG) extraction from water to maximize the distribution coefficient (DMEG) and selectivity (S) of MEG over water. To speed-up the screening process and avoid unnecessary experiments, COSMO-RS was used to predict the LLE performance of both real and hypothetical solvents for the extraction of MEG from aqueous streams. Based on the σ-electron density-profile analysis, hypothetic tetraoctyl ammonium carboxylate, phosphinate and boronate ILs were considered as potentially interesting. These ILs were tailor made and evaluated in LLE experiments. They outperformed other solvents tested thus far with DMEG up to 0.45, and S up to 3.2 vs DMEG = 0.08 and S = 1.5 for α-terpineol",

keywords = "IR-81930, METIS-288586",

author = "{Garcia Chavez}, L.Y. and A.J. Hermans and Boelo Schuur and {de Haan}, A.B.",

note = "ILSEPT2011 Special Issue ",

year = "2012",

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T1 - COSMO-RS assisted solvent screening for liquid-liquid extraction of mono ethylene glycol from aqueous streams

AU - Garcia Chavez, L.Y.

AU - Hermans, A.J.

AU - Schuur, Boelo

AU - de Haan, A.B.

N1 - ILSEPT2011 Special Issue

PY - 2012

Y1 - 2012

N2 - Separation of polar mixtures from water is one of the most energy consuming operations in industry, because of the high heat of vaporization of water. Avoiding evaporation of water by applying liquid–liquid extraction instead of (multi-effect) evaporation can yield large energy-savings. The distribution of mono ethylene glycol and the co-extraction of water are key parameters that depend on the characteristics of the solvent. We here report on the solvent screening for mono ethylene glycol (MEG) extraction from water to maximize the distribution coefficient (DMEG) and selectivity (S) of MEG over water. To speed-up the screening process and avoid unnecessary experiments, COSMO-RS was used to predict the LLE performance of both real and hypothetical solvents for the extraction of MEG from aqueous streams. Based on the σ-electron density-profile analysis, hypothetic tetraoctyl ammonium carboxylate, phosphinate and boronate ILs were considered as potentially interesting. These ILs were tailor made and evaluated in LLE experiments. They outperformed other solvents tested thus far with DMEG up to 0.45, and S up to 3.2 vs DMEG = 0.08 and S = 1.5 for α-terpineol

AB - Separation of polar mixtures from water is one of the most energy consuming operations in industry, because of the high heat of vaporization of water. Avoiding evaporation of water by applying liquid–liquid extraction instead of (multi-effect) evaporation can yield large energy-savings. The distribution of mono ethylene glycol and the co-extraction of water are key parameters that depend on the characteristics of the solvent. We here report on the solvent screening for mono ethylene glycol (MEG) extraction from water to maximize the distribution coefficient (DMEG) and selectivity (S) of MEG over water. To speed-up the screening process and avoid unnecessary experiments, COSMO-RS was used to predict the LLE performance of both real and hypothetical solvents for the extraction of MEG from aqueous streams. Based on the σ-electron density-profile analysis, hypothetic tetraoctyl ammonium carboxylate, phosphinate and boronate ILs were considered as potentially interesting. These ILs were tailor made and evaluated in LLE experiments. They outperformed other solvents tested thus far with DMEG up to 0.45, and S up to 3.2 vs DMEG = 0.08 and S = 1.5 for α-terpineol

KW - IR-81930

KW - METIS-288586

U2 - 10.1016/j.seppur.2011.11.041

DO - 10.1016/j.seppur.2011.11.041

M3 - Article

SN - 1383-5866

VL - 97

SP - 2

EP - 10

JO - Separation and purification technology

JF - Separation and purification technology

ER -

COSMO-RS assisted solvent screening for liquid-liquid extraction of mono ethylene glycol from aqueous streams

Abstract

Keywords

UN SDGs

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