Liquid-Liquid Equilibrium and Interfacial Tension of Hexane Isomers-Methanol Systems

Thomas Goetsch, Andreas Danzer, Patrick Zimmermann, Amelie Köhler, Katrin Kissing, Sabine Enders, Tim Zeiner

Publikation: Beitrag in einer FachzeitschriftArtikelForschungBegutachtung

Abstract

(Graph Presented) Liquid-liquid equilibrium (LLE) and therefore interfacial tension are highly dependent on molecular architecture. In processes, where branched molecules are involved, these properties often cannot be measured; therefore, there is a need for thermodynamic modeling to make these properties accessible. A methodology, which allows for the prediction of liquid-liquid equilibria of systems containing branched molecules, was developed recently, where the lattice cluster theory is combined with the chemical association lattice model. In this contribution, it was proved whether the methodology can consider small changes in molecular architecture. Therefore, binary LLE of methanol and four hexane isomers were estimated and predicted. All predicted LLE showed a very good agreement with the experimental data. Additionally, the interfacial tension and interfacial concentration profiles were estimated for the investigated systems and calculated by the density gradient theory. For that, its influence parameter was adjusted to a single data point.

Originalspracheenglisch
Seiten (von - bis)9743-9752
Seitenumfang10
FachzeitschriftIndustrial and Engineering Chemistry Research
Jahrgang56
Ausgabenummer34
DOIs
PublikationsstatusVeröffentlicht - 30 Aug 2017

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Hexanes
Hexane
Isomers
Methanol
Surface tension
Liquids
Molecules
Association reactions
Thermodynamics

ASJC Scopus subject areas

  • !!Chemistry(all)
  • !!Chemical Engineering(all)
  • !!Industrial and Manufacturing Engineering

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Liquid-Liquid Equilibrium and Interfacial Tension of Hexane Isomers-Methanol Systems. / Goetsch, Thomas; Danzer, Andreas; Zimmermann, Patrick; Köhler, Amelie; Kissing, Katrin; Enders, Sabine; Zeiner, Tim.

in: Industrial and Engineering Chemistry Research, Jahrgang 56, Nr. 34, 30.08.2017, S. 9743-9752.

Publikation: Beitrag in einer FachzeitschriftArtikelForschungBegutachtung

Goetsch, Thomas ; Danzer, Andreas ; Zimmermann, Patrick ; Köhler, Amelie ; Kissing, Katrin ; Enders, Sabine ; Zeiner, Tim. / Liquid-Liquid Equilibrium and Interfacial Tension of Hexane Isomers-Methanol Systems. in: Industrial and Engineering Chemistry Research. 2017 ; Jahrgang 56, Nr. 34. S. 9743-9752.
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AU - Kissing, Katrin

AU - Enders, Sabine

AU - Zeiner, Tim

PY - 2017/8/30

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AB - (Graph Presented) Liquid-liquid equilibrium (LLE) and therefore interfacial tension are highly dependent on molecular architecture. In processes, where branched molecules are involved, these properties often cannot be measured; therefore, there is a need for thermodynamic modeling to make these properties accessible. A methodology, which allows for the prediction of liquid-liquid equilibria of systems containing branched molecules, was developed recently, where the lattice cluster theory is combined with the chemical association lattice model. In this contribution, it was proved whether the methodology can consider small changes in molecular architecture. Therefore, binary LLE of methanol and four hexane isomers were estimated and predicted. All predicted LLE showed a very good agreement with the experimental data. Additionally, the interfacial tension and interfacial concentration profiles were estimated for the investigated systems and calculated by the density gradient theory. For that, its influence parameter was adjusted to a single data point.

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