Prediction of liquid-liquid equilibria of (ionic liquid + hydrocarbon) systems by COSMO-RS

Ana R. Ferreira, Mara G. Freire, João G. Crespo, João A. P. Coutinho

Research output: Contribution to journalMeeting Abstract

Abstract

The extraction of sulphur containing compounds from hydrocarbon matrixes plays an important role in refinery processes. A number of studies have been reported aiming at using ionic liquids (ILs) for this purpose. The endless combination of ILs ions allows the fine tune of their properties and the building of task-specific ILs with enhanced performance for specific operations. COSMO-RS is a predictive method based on unimolecular quantum calculations that is here evaluated for the prediction of the liquid-liquid equilibria between ILs and hydrocarbons aiming at understand the influence of the ILs structure on the phase behavior. It is shown that COSMO-RS provides a good qualitative description of the data available and can be used for screening ILs for use in extraction processes.

Original languageEnglish
Number of pages1
JournalACS National Meeting Book of Abstracts
Publication statusPublished - 2010
Event240th ACS National Meeting and Exposition - Boston, United States
Duration: 22 Aug 201026 Aug 2010
Conference number: 240th

Fingerprint

Ionic Liquids
Hydrocarbons
Ionic liquids
Liquids
Phase behavior
Sulfur
Screening
Ions

Keywords

  • Ionic liquids
  • Phase equilibria
  • Liquid-liquid equilibria

Cite this

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title = "Prediction of liquid-liquid equilibria of (ionic liquid + hydrocarbon) systems by COSMO-RS",
abstract = "The extraction of sulphur containing compounds from hydrocarbon matrixes plays an important role in refinery processes. A number of studies have been reported aiming at using ionic liquids (ILs) for this purpose. The endless combination of ILs ions allows the fine tune of their properties and the building of task-specific ILs with enhanced performance for specific operations. COSMO-RS is a predictive method based on unimolecular quantum calculations that is here evaluated for the prediction of the liquid-liquid equilibria between ILs and hydrocarbons aiming at understand the influence of the ILs structure on the phase behavior. It is shown that COSMO-RS provides a good qualitative description of the data available and can be used for screening ILs for use in extraction processes.",
keywords = "Ionic liquids, Phase equilibria, Liquid-liquid equilibria",
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year = "2010",
language = "English",
journal = "ACS National Meeting Book of Abstracts",
issn = "0065-7727",
publisher = "American Chemical Society (ACS)",

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Prediction of liquid-liquid equilibria of (ionic liquid + hydrocarbon) systems by COSMO-RS. / Ferreira, Ana R.; Freire, Mara G.; Crespo, João G.; Coutinho, João A. P.

In: ACS National Meeting Book of Abstracts, 2010.

Research output: Contribution to journalMeeting Abstract

TY - JOUR

T1 - Prediction of liquid-liquid equilibria of (ionic liquid + hydrocarbon) systems by COSMO-RS

AU - Ferreira, Ana R.

AU - Freire, Mara G.

AU - Crespo, João G.

AU - Coutinho, João A. P.

PY - 2010

Y1 - 2010

N2 - The extraction of sulphur containing compounds from hydrocarbon matrixes plays an important role in refinery processes. A number of studies have been reported aiming at using ionic liquids (ILs) for this purpose. The endless combination of ILs ions allows the fine tune of their properties and the building of task-specific ILs with enhanced performance for specific operations. COSMO-RS is a predictive method based on unimolecular quantum calculations that is here evaluated for the prediction of the liquid-liquid equilibria between ILs and hydrocarbons aiming at understand the influence of the ILs structure on the phase behavior. It is shown that COSMO-RS provides a good qualitative description of the data available and can be used for screening ILs for use in extraction processes.

AB - The extraction of sulphur containing compounds from hydrocarbon matrixes plays an important role in refinery processes. A number of studies have been reported aiming at using ionic liquids (ILs) for this purpose. The endless combination of ILs ions allows the fine tune of their properties and the building of task-specific ILs with enhanced performance for specific operations. COSMO-RS is a predictive method based on unimolecular quantum calculations that is here evaluated for the prediction of the liquid-liquid equilibria between ILs and hydrocarbons aiming at understand the influence of the ILs structure on the phase behavior. It is shown that COSMO-RS provides a good qualitative description of the data available and can be used for screening ILs for use in extraction processes.

KW - Ionic liquids

KW - Phase equilibria

KW - Liquid-liquid equilibria

UR - http://www.scopus.com/inward/record.url?scp=79951489110&partnerID=8YFLogxK

M3 - Meeting Abstract

JO - ACS National Meeting Book of Abstracts

JF - ACS National Meeting Book of Abstracts

SN - 0065-7727

ER -