Liquid-liquid equilibria for the hexane-benzene-dimethyl sulfoxide ternary system

Cassell, George W.; Hassan, Mohamed M.; Hines, Anthony L.

doi:10.1021/je00057a020

Cited by 8 publications

(2 citation statements)

References 3 publications

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“…The application of the modified model, i.e., COSMO_LLE, has been demonstrated by considering the LLE predictions for compounds not included in the parametrization. The consistent data sets of multicomponent LLE for aromatic extraction systems have been listed in Table . − The RMSD values obtained by COSMO_LLE are then compared with existing NRTL, UNIQUAC, and UNIF-LL models . Also, the experimental error has been reported.…”

Section: Resultsmentioning

confidence: 99%

Multicomponent Liquid−Liquid Equilibria Prediction for Aromatic Extraction Systems Using COSMO-RS

Banerjee

Sahoo

Rath

et al. 2007

Ind. Eng. Chem. Res.

105

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A novel method based on unimolecular quantum mechanical calculations has been used to predict the multicomponent liquid-liquid equilibria (LLE). The recently developed COnductor-like Screening MOdel (COSMO), along with the most common quantum chemical package of Gaussian03 has been used in this work. COSMO-RS combines the COSMO model calculations with exact statistical thermodynamics of pairwise interacting surface segments and has been used for the evaluation of molecular interactions in liquids. COSMO-RS has been used to predict the LLE for 158 multicomponent data sets, which consist of 80 ternary, 9 quaternary, and 4 quinary systems, several of which are examined at different temperatures. The effective contact surface area (a eff ), the hydrogen-bonding coefficient (c hb ), and the cutoff surface charge density for hydrogen bonding (σ hb ) have been estimated simultaneously, using 10 ternary data sets that consist of 11 different functional groups (CH 3 , CH 2 , CH, CHdCH 2 , C-CH 3 , OH, CH 2 O, C-(CH 2 ), COO, C-Cl, CH 2 -CN) and 9 different solvents (sulfolane, dimethyl sulfoxide, N-methyl pyrrolidone, furfural, propylene carbonate, triethylene glycol, tetraethylene glycol, ethylene carbonate, dicyanobutane). Cavity radii (r i ) values up to 1.17 times greater than the Bondi radius have been used. The prediction has been initially benchmarked on the octane-toluene-sulfolane system at three temperatures: 25, 35, 45 °C, for which the root-mean-square deviations (RMSDs) are <1% for mole fraction predictions. Thereafter, the LLE has been predicted for 158 multicomponent data sets. An important aspect of our work is that, for the first time, quaternary and quinary systems have been predicted using COSMO-RS. The overall RMSD is <5% for multicomponent systems, compared to ∼1% for NRTL and UNIQUAC models and 5% for UNIFAC models.

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Section: Resultsmentioning

confidence: 99%

Multicomponent Liquid−Liquid Equilibria Prediction for Aromatic Extraction Systems Using COSMO-RS

Banerjee

Sahoo

Rath

et al. 2007

Ind. Eng. Chem. Res.

105

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show abstract

“…Especially, ternary liquidliquid equilibrium (LLE) data are essential for a proper understanding of the solvent extraction process. Sulfolane is used widely in the chemical industry for the extraction of aromatic hydrocarbons [1][2][3][4] and many investigators [5][6][7][8][9][10][11][12][13][14] have studied liquidliquid equilibria for the ternary systems containing {sulfolane + alkanes (C 5 -C 8 ) + (benzene, toluene, or xylene)}. The main purpose of this study is to generate new LLE data for (sulfolane + acetic acid/ propanoic acid/butanoic acid/2-methylpropanoic acid/pentanoic acid/3-methylbutanoic acid + pentane) at 303.15 K and to correlate data using the NRTL model of Renon and Prausnitz [15] and the UNIQUAC model of Abrams and Prausnitz [16].…”

Section: Introductionmentioning

confidence: 99%

Phase equilibria measurements of ternary mixtures (sulfolane+a carboxylic acid+pentane) at 303.15K

Xhakaza

Bahadur

Redhi

et al. 2015

Fluid Phase Equilibria

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Extraction Separation of Aromatics

2023

Industrial Arene Chemistry

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Liquid-liquid equilibria for the hexane-benzene-dimethyl sulfoxide ternary system

Cited by 8 publications

References 3 publications

Multicomponent Liquid−Liquid Equilibria Prediction for Aromatic Extraction Systems Using COSMO-RS

Multicomponent Liquid−Liquid Equilibria Prediction for Aromatic Extraction Systems Using COSMO-RS

Phase equilibria measurements of ternary mixtures (sulfolane+a carboxylic acid+pentane) at 303.15K

Extraction Separation of Aromatics

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