Investigating models for associating fluids using spectroscopy

Nicolas von Solms; Michael Locht Michelsen; Claudia Pereira Passos; Samer Derawi; Georgios Kontogeorgis

doi:10.1021/ie051341u

Investigating models for associating fluids using spectroscopy

Authors:

von Solms, Nicolas ;
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0000-0002-5007-8987
Department of Chemical and Biochemical Engineering, Technical University of Denmark
Michelsen, Michael Locht ;
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Center for Phase Equilibria and Separation Processes, Department of Chemical and Biochemical Engineering, Technical University of Denmark
Passos, Claudia Pereira ;
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unknown
Derawi, Samer ;
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Department of Chemical and Biochemical Engineering, Technical University of Denmark
Kontogeorgis, Georgios
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0000-0002-7128-1511
Department of Chemical and Biochemical Engineering, Technical University of Denmark

DOI:

10.1021/ie051341u

Abstract:

Two equations of state (PC-SAFT and CPA) are used to predict the monomer fraction of pure associating fluids. The models each require five pure-component parameters usually obtained by fitting to experimental liquid density and vapor pressure data. Here we also incorporate monomer fractions measured using spectroscopy, resulting in models that better predict the monomer fraction (fraction of molecules not participating in hydrogen bonding), without sacrificing the accuracy of the liquid density and vapor pressure correlations. Thus, it is clear that monomer fraction prediction depends on the way the parameters were obtained. The selection of appropriate association schemes is also investigated using spectroscopic data. For pure water a four-site scheme is shown to be the most appropriate scheme. In the case of pure alcohols, a three-site scheme is best for methanol; two- or three-site schemes perform about equally for ethanol; for higher alcohols a two-site scheme is preferred. This is in accordance with steric arguments. Some difficulties in the interpretation of spectroscopic data and their comparison with the predictions of association models are illustrated. Apparently anomalous data from different sources are shown to be consistent if interpreted correctly.

Type:

Journal article

Language:

English

Published in:

Industrial and Engineering Chemistry Research, 2005, Vol 45, Issue 15, p. 5368-5374

Keywords:

Main Research Area:

Science/technology

Publication Status:

Published

Review type:

Peer Review

Submission year:

2005

Scientific Level:

Scientific

ID:

108153452

Investigating models for associating fluids using spectroscopy

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