Nonrandom lattice fluid group contribution parameter for vapor-liquid equilibrium of esters and their mixtures

Alexander Breitholz; Jong Sung Lim; Jeong Won Kang; Ki Pung Yoo

doi:10.1007/s11814-009-0038-5

Nonrandom lattice fluid group contribution parameter for vapor-liquid equilibrium of esters and their mixtures

Alexander Breitholz, Jong Sung Lim, Jeong Won Kang, Ki Pung Yoo

Department of Chemical and Biological Engineering

Research output: Contribution to journal › Article › peer-review

2 Citations (Scopus)

Abstract

A group contribution version of the nonrandom lattice fluid equation of state (NLF-GC EOS) has been used to predict the vapor-liquid phase equilibria (VLE) of esters and their mixtures. The investigated esters were divided into groups according to the contribution scheme. Two different types of parameters were regressed from experimental datasets. Size parameters were fitted to pure component properties, and the group-group energy interaction parameters were simultaneously fitted to several binary mixture data sets. For systems containing propylene oxide, missing binary VLE data was predicted by using the COSMO-RS method. Parameters obtained by using the COSMO-RS method were later used to successfully predict experimentally measured binary propylene oxide+esters systems. The overall good prediction capability of the NLF-GC EOS could be proven for the investigated systems.

Original language	English
Pages (from-to)	230-234
Number of pages	5
Journal	Korean Journal of Chemical Engineering
Volume	26
Issue number	1
DOIs	https://doi.org/10.1007/s11814-009-0038-5
Publication status	Published - 2009 Jan

Keywords

COSMO-RS
Esters
Group contribution
Nonrandom lattice fluid equation of state

ASJC Scopus subject areas

Chemistry(all)
Chemical Engineering(all)

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10.1007/s11814-009-0038-5

Cite this

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title = "Nonrandom lattice fluid group contribution parameter for vapor-liquid equilibrium of esters and their mixtures",

abstract = "A group contribution version of the nonrandom lattice fluid equation of state (NLF-GC EOS) has been used to predict the vapor-liquid phase equilibria (VLE) of esters and their mixtures. The investigated esters were divided into groups according to the contribution scheme. Two different types of parameters were regressed from experimental datasets. Size parameters were fitted to pure component properties, and the group-group energy interaction parameters were simultaneously fitted to several binary mixture data sets. For systems containing propylene oxide, missing binary VLE data was predicted by using the COSMO-RS method. Parameters obtained by using the COSMO-RS method were later used to successfully predict experimentally measured binary propylene oxide+esters systems. The overall good prediction capability of the NLF-GC EOS could be proven for the investigated systems.",

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AU - Breitholz, Alexander

AU - Lim, Jong Sung

AU - Kang, Jeong Won

AU - Yoo, Ki Pung

PY - 2009/1

Y1 - 2009/1

N2 - A group contribution version of the nonrandom lattice fluid equation of state (NLF-GC EOS) has been used to predict the vapor-liquid phase equilibria (VLE) of esters and their mixtures. The investigated esters were divided into groups according to the contribution scheme. Two different types of parameters were regressed from experimental datasets. Size parameters were fitted to pure component properties, and the group-group energy interaction parameters were simultaneously fitted to several binary mixture data sets. For systems containing propylene oxide, missing binary VLE data was predicted by using the COSMO-RS method. Parameters obtained by using the COSMO-RS method were later used to successfully predict experimentally measured binary propylene oxide+esters systems. The overall good prediction capability of the NLF-GC EOS could be proven for the investigated systems.

AB - A group contribution version of the nonrandom lattice fluid equation of state (NLF-GC EOS) has been used to predict the vapor-liquid phase equilibria (VLE) of esters and their mixtures. The investigated esters were divided into groups according to the contribution scheme. Two different types of parameters were regressed from experimental datasets. Size parameters were fitted to pure component properties, and the group-group energy interaction parameters were simultaneously fitted to several binary mixture data sets. For systems containing propylene oxide, missing binary VLE data was predicted by using the COSMO-RS method. Parameters obtained by using the COSMO-RS method were later used to successfully predict experimentally measured binary propylene oxide+esters systems. The overall good prediction capability of the NLF-GC EOS could be proven for the investigated systems.

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KW - Group contribution

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Nonrandom lattice fluid group contribution parameter for vapor-liquid equilibrium of esters and their mixtures

Abstract

Keywords

ASJC Scopus subject areas

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