Improving GC-PPC-SAFT equation of state for LLE of hydrocarbons and oxygenated compounds with water

Thanh-Binh Nguyen, De Hemptinne Jean-Charles, Benoit Creton, Georgios Kontogeorgis

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Abstract

The GC-PPC-SAFT model has been shown to be useful for predicting the liquid-liquid phase split with water [Nguyen-Huynh et al. Ind. Eng. Chem. Res. 50 (2011) 7467-7483]. In order to extend the use of this model to oxygenated compounds for a large number of families (aliphatic ethers, aldehydes, ketones, formates, acetates, propionates/butyrates, n-aliphatic acids), it is proposed to consider cross-association in addition to a binary interaction parameter lij on the combining rules for the cross-segment diameter between water and the investigated compound.The binary interaction parameters lij, uαβ, and wαβ are fitted on mutual solubilities of water and organic compounds. The regressed values which are obtained for each chemical family, are subsequently used for predicting infinite dilution activity coefficient in water and n-octanol/water partition coefficient.In general, the results obtained are very much improved compared to the predictive approach discussed previously [Nguyen et al. Ind. Eng. Chem. Res. 52 (2013) 7014-7029]. The global deviation values on the decimal log scale for infinite dilution activity coefficient in water, water solubility and n-octanol/water partition coefficient are 0.377, 0.419, and 0.469, respectively. © 2014 Elsevier B.V.
Original languageEnglish
JournalFluid Phase Equilibria
Volume372
Pages (from-to)113-125
ISSN0378-3812
DOIs
Publication statusPublished - 2014

Keywords

  • Group contribution
  • GC-PPC-SAFT
  • Binary interaction parameter
  • LLE
  • Oxygenated compounds
  • Alcohols
  • Equations of state
  • Ketones
  • Solubility
  • Group contributions
  • Association reactions

Cite this

Nguyen, Thanh-Binh ; Jean-Charles, De Hemptinne ; Creton, Benoit ; Kontogeorgis, Georgios. / Improving GC-PPC-SAFT equation of state for LLE of hydrocarbons and oxygenated compounds with water. In: Fluid Phase Equilibria. 2014 ; Vol. 372. pp. 113-125.
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abstract = "The GC-PPC-SAFT model has been shown to be useful for predicting the liquid-liquid phase split with water [Nguyen-Huynh et al. Ind. Eng. Chem. Res. 50 (2011) 7467-7483]. In order to extend the use of this model to oxygenated compounds for a large number of families (aliphatic ethers, aldehydes, ketones, formates, acetates, propionates/butyrates, n-aliphatic acids), it is proposed to consider cross-association in addition to a binary interaction parameter lij on the combining rules for the cross-segment diameter between water and the investigated compound.The binary interaction parameters lij, uαβ, and wαβ are fitted on mutual solubilities of water and organic compounds. The regressed values which are obtained for each chemical family, are subsequently used for predicting infinite dilution activity coefficient in water and n-octanol/water partition coefficient.In general, the results obtained are very much improved compared to the predictive approach discussed previously [Nguyen et al. Ind. Eng. Chem. Res. 52 (2013) 7014-7029]. The global deviation values on the decimal log scale for infinite dilution activity coefficient in water, water solubility and n-octanol/water partition coefficient are 0.377, 0.419, and 0.469, respectively. {\circledC} 2014 Elsevier B.V.",
keywords = "Group contribution, GC-PPC-SAFT, Binary interaction parameter, LLE, Oxygenated compounds, Alcohols, Equations of state, Ketones, Solubility, Group contributions, Association reactions",
author = "Thanh-Binh Nguyen and Jean-Charles, {De Hemptinne} and Benoit Creton and Georgios Kontogeorgis",
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Improving GC-PPC-SAFT equation of state for LLE of hydrocarbons and oxygenated compounds with water. / Nguyen, Thanh-Binh; Jean-Charles, De Hemptinne; Creton, Benoit; Kontogeorgis, Georgios.

In: Fluid Phase Equilibria, Vol. 372, 2014, p. 113-125.

Research output: Contribution to journalJournal articleResearchpeer-review

TY - JOUR

T1 - Improving GC-PPC-SAFT equation of state for LLE of hydrocarbons and oxygenated compounds with water

AU - Nguyen, Thanh-Binh

AU - Jean-Charles, De Hemptinne

AU - Creton, Benoit

AU - Kontogeorgis, Georgios

PY - 2014

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N2 - The GC-PPC-SAFT model has been shown to be useful for predicting the liquid-liquid phase split with water [Nguyen-Huynh et al. Ind. Eng. Chem. Res. 50 (2011) 7467-7483]. In order to extend the use of this model to oxygenated compounds for a large number of families (aliphatic ethers, aldehydes, ketones, formates, acetates, propionates/butyrates, n-aliphatic acids), it is proposed to consider cross-association in addition to a binary interaction parameter lij on the combining rules for the cross-segment diameter between water and the investigated compound.The binary interaction parameters lij, uαβ, and wαβ are fitted on mutual solubilities of water and organic compounds. The regressed values which are obtained for each chemical family, are subsequently used for predicting infinite dilution activity coefficient in water and n-octanol/water partition coefficient.In general, the results obtained are very much improved compared to the predictive approach discussed previously [Nguyen et al. Ind. Eng. Chem. Res. 52 (2013) 7014-7029]. The global deviation values on the decimal log scale for infinite dilution activity coefficient in water, water solubility and n-octanol/water partition coefficient are 0.377, 0.419, and 0.469, respectively. © 2014 Elsevier B.V.

AB - The GC-PPC-SAFT model has been shown to be useful for predicting the liquid-liquid phase split with water [Nguyen-Huynh et al. Ind. Eng. Chem. Res. 50 (2011) 7467-7483]. In order to extend the use of this model to oxygenated compounds for a large number of families (aliphatic ethers, aldehydes, ketones, formates, acetates, propionates/butyrates, n-aliphatic acids), it is proposed to consider cross-association in addition to a binary interaction parameter lij on the combining rules for the cross-segment diameter between water and the investigated compound.The binary interaction parameters lij, uαβ, and wαβ are fitted on mutual solubilities of water and organic compounds. The regressed values which are obtained for each chemical family, are subsequently used for predicting infinite dilution activity coefficient in water and n-octanol/water partition coefficient.In general, the results obtained are very much improved compared to the predictive approach discussed previously [Nguyen et al. Ind. Eng. Chem. Res. 52 (2013) 7014-7029]. The global deviation values on the decimal log scale for infinite dilution activity coefficient in water, water solubility and n-octanol/water partition coefficient are 0.377, 0.419, and 0.469, respectively. © 2014 Elsevier B.V.

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KW - Solubility

KW - Group contributions

KW - Association reactions

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