Prediction of critical micelle concentrations of nonionic surfactants in aqueous and nonaqueous solvents with UNIFAC

E.C. Voutsas; M.V. Flores; N. Spiliotis; G. Bell; P.J. Halling; D.P. Tassios

doi:10.1021/ie0009841

Prediction of critical micelle concentrations of nonionic surfactants in aqueous and nonaqueous solvents with UNIFAC

E.C. Voutsas, M.V. Flores, N. Spiliotis, G. Bell, P.J. Halling, D.P. Tassios

Pure And Applied Chemistry

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

22 Citations (Scopus)

Abstract

The UNIFAC group-contribution model is used to predict the critical micelle concentration (cmc) of nonionic surfactants in aqueous and nonaqueous solvents. For predicting the cmc, the phase-separation thermodynamic framework approach is used, where the micellar phase is approximated as a second liquid phase resulting from the liquid-liquid equilibrium between the solvent and the surfactant. The necessary activity coefficients are predicted by UNIFAC. The most promising UNIFAC model for this purpose was found to be the UNIFAC-Lyngby (Ind. Eng. Chem. Res. 1987, 26, 2274). To improve the results for surfactants containing oxyethylene chains, a new set of parameters was evaluated for this group, leading to still better cmc predictions for both water and organic solvents, as well as binary solvent systems.

Original language	English
Pages (from-to)	2362-2366
Number of pages	4
Journal	Industrial and Engineering Chemistry Research
Volume	40
Issue number	10
DOIs	https://doi.org/10.1021/ie0009841
Publication status	Published - 16 May 2001

Keywords

Vapor liquid equilibrium
poly(ethylene glycols)
activity- coefficients
water
model
aggregation
parameter
mixtures
behavior

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10.1021/ie0009841

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title = "Prediction of critical micelle concentrations of nonionic surfactants in aqueous and nonaqueous solvents with UNIFAC",

abstract = "The UNIFAC group-contribution model is used to predict the critical micelle concentration (cmc) of nonionic surfactants in aqueous and nonaqueous solvents. For predicting the cmc, the phase-separation thermodynamic framework approach is used, where the micellar phase is approximated as a second liquid phase resulting from the liquid-liquid equilibrium between the solvent and the surfactant. The necessary activity coefficients are predicted by UNIFAC. The most promising UNIFAC model for this purpose was found to be the UNIFAC-Lyngby (Ind. Eng. Chem. Res. 1987, 26, 2274). To improve the results for surfactants containing oxyethylene chains, a new set of parameters was evaluated for this group, leading to still better cmc predictions for both water and organic solvents, as well as binary solvent systems.",

keywords = "Vapor liquid equilibrium, poly(ethylene glycols), activity- coefficients, water, model, aggregation, parameter, mixtures, behavior",

author = "E.C. Voutsas and M.V. Flores and N. Spiliotis and G. Bell and P.J. Halling and D.P. Tassios",

year = "2001",

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T1 - Prediction of critical micelle concentrations of nonionic surfactants in aqueous and nonaqueous solvents with UNIFAC

AU - Voutsas, E.C.

AU - Flores, M.V.

AU - Spiliotis, N.

AU - Bell, G.

AU - Halling, P.J.

AU - Tassios, D.P.

PY - 2001/5/16

Y1 - 2001/5/16

N2 - The UNIFAC group-contribution model is used to predict the critical micelle concentration (cmc) of nonionic surfactants in aqueous and nonaqueous solvents. For predicting the cmc, the phase-separation thermodynamic framework approach is used, where the micellar phase is approximated as a second liquid phase resulting from the liquid-liquid equilibrium between the solvent and the surfactant. The necessary activity coefficients are predicted by UNIFAC. The most promising UNIFAC model for this purpose was found to be the UNIFAC-Lyngby (Ind. Eng. Chem. Res. 1987, 26, 2274). To improve the results for surfactants containing oxyethylene chains, a new set of parameters was evaluated for this group, leading to still better cmc predictions for both water and organic solvents, as well as binary solvent systems.

AB - The UNIFAC group-contribution model is used to predict the critical micelle concentration (cmc) of nonionic surfactants in aqueous and nonaqueous solvents. For predicting the cmc, the phase-separation thermodynamic framework approach is used, where the micellar phase is approximated as a second liquid phase resulting from the liquid-liquid equilibrium between the solvent and the surfactant. The necessary activity coefficients are predicted by UNIFAC. The most promising UNIFAC model for this purpose was found to be the UNIFAC-Lyngby (Ind. Eng. Chem. Res. 1987, 26, 2274). To improve the results for surfactants containing oxyethylene chains, a new set of parameters was evaluated for this group, leading to still better cmc predictions for both water and organic solvents, as well as binary solvent systems.

KW - Vapor liquid equilibrium

KW - poly(ethylene glycols)

KW - activity- coefficients

KW - water

KW - model

KW - aggregation

KW - parameter

KW - mixtures

KW - behavior

UR - http://dx.doi.org/10.1021/ie0009841

U2 - 10.1021/ie0009841

DO - 10.1021/ie0009841

M3 - Article

SN - 0888-5885

VL - 40

SP - 2362

EP - 2366

JO - Industrial and Engineering Chemistry Research

JF - Industrial and Engineering Chemistry Research

IS - 10

ER -

Prediction of critical micelle concentrations of nonionic surfactants in aqueous and nonaqueous solvents with UNIFAC

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Keywords

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