Solubility of syngas components in water acetic acid and alcohol using new standard fugacity methodology

Mauro Torli, Luydmila Geer, Georgios M. Kontogeorgis, Philip L. Fosbøl*

*Corresponding author for this work

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Abstract

The UNIQUAC model in combination with the Peng–Robinson and the Hayden–O’Connell Virial equation of state was used for correlating vapor–liquid equilibrium for a gas–solvent system containing the following: CO2–water, CO2–ethanol, CO2–acetic acid, CO–water, CO–ethanol, CO–acetic acid, CH4–water, CH4–ethanol, CH4–acetic acid, N2–water, N2–ethanol, N2–acetic acid, H2–water, and H2–ethanol. Prausnitz and Shair correlation, for the fugacity of the hypothetical liquid solute at a pressure of 1 atm, was implemented in the parametrization procedure as additional objective function so as to reduce the uncertainty on the constants of the model. The results show that the UNIQUAC equation, coupled with an appropriate equation of state to model the vapor phase nonideality, is able to represent the binaries in the range of temperatures and pressures considered in the study, i.e., from 0 to 310 °C and from 1 to 400 bar, respectively. In addition to model parameter estimation, a new generic method to evaluate gas solubility in mixed solvents based on the thermodynamic relation of Henry’s law constant with the activity coefficient at infinite dilution, has been derived. Given the binary parameters of a generic excess Gibbs energy model, the gas solubility in the multicomponent system can be readily estimated.
Original languageEnglish
JournalIndustrial and Engineering Chemistry Research
Volume57
Pages (from-to)16958–16977
ISSN0888-5885
DOIs
Publication statusPublished - 2018

Cite this

@article{e9f6ed4d00694e4494ec2f1cc64a9de5,
title = "Solubility of syngas components in water acetic acid and alcohol using new standard fugacity methodology",
abstract = "The UNIQUAC model in combination with the Peng–Robinson and the Hayden–O’Connell Virial equation of state was used for correlating vapor–liquid equilibrium for a gas–solvent system containing the following: CO2–water, CO2–ethanol, CO2–acetic acid, CO–water, CO–ethanol, CO–acetic acid, CH4–water, CH4–ethanol, CH4–acetic acid, N2–water, N2–ethanol, N2–acetic acid, H2–water, and H2–ethanol. Prausnitz and Shair correlation, for the fugacity of the hypothetical liquid solute at a pressure of 1 atm, was implemented in the parametrization procedure as additional objective function so as to reduce the uncertainty on the constants of the model. The results show that the UNIQUAC equation, coupled with an appropriate equation of state to model the vapor phase nonideality, is able to represent the binaries in the range of temperatures and pressures considered in the study, i.e., from 0 to 310 °C and from 1 to 400 bar, respectively. In addition to model parameter estimation, a new generic method to evaluate gas solubility in mixed solvents based on the thermodynamic relation of Henry’s law constant with the activity coefficient at infinite dilution, has been derived. Given the binary parameters of a generic excess Gibbs energy model, the gas solubility in the multicomponent system can be readily estimated.",
author = "Mauro Torli and Luydmila Geer and Kontogeorgis, {Georgios M.} and Fosb{\o}l, {Philip L.}",
year = "2018",
doi = "10.1021/acs.iecr.8b03954",
language = "English",
volume = "57",
pages = "16958–16977",
journal = "Industrial & Engineering Chemistry Research",
issn = "0888-5885",
publisher = "American Chemical Society",

}

Solubility of syngas components in water acetic acid and alcohol using new standard fugacity methodology. / Torli, Mauro; Geer, Luydmila; Kontogeorgis, Georgios M.; Fosbøl, Philip L.

In: Industrial and Engineering Chemistry Research, Vol. 57, 2018, p. 16958–16977.

Research output: Contribution to journalJournal articleResearchpeer-review

TY - JOUR

T1 - Solubility of syngas components in water acetic acid and alcohol using new standard fugacity methodology

AU - Torli, Mauro

AU - Geer, Luydmila

AU - Kontogeorgis, Georgios M.

AU - Fosbøl, Philip L.

PY - 2018

Y1 - 2018

N2 - The UNIQUAC model in combination with the Peng–Robinson and the Hayden–O’Connell Virial equation of state was used for correlating vapor–liquid equilibrium for a gas–solvent system containing the following: CO2–water, CO2–ethanol, CO2–acetic acid, CO–water, CO–ethanol, CO–acetic acid, CH4–water, CH4–ethanol, CH4–acetic acid, N2–water, N2–ethanol, N2–acetic acid, H2–water, and H2–ethanol. Prausnitz and Shair correlation, for the fugacity of the hypothetical liquid solute at a pressure of 1 atm, was implemented in the parametrization procedure as additional objective function so as to reduce the uncertainty on the constants of the model. The results show that the UNIQUAC equation, coupled with an appropriate equation of state to model the vapor phase nonideality, is able to represent the binaries in the range of temperatures and pressures considered in the study, i.e., from 0 to 310 °C and from 1 to 400 bar, respectively. In addition to model parameter estimation, a new generic method to evaluate gas solubility in mixed solvents based on the thermodynamic relation of Henry’s law constant with the activity coefficient at infinite dilution, has been derived. Given the binary parameters of a generic excess Gibbs energy model, the gas solubility in the multicomponent system can be readily estimated.

AB - The UNIQUAC model in combination with the Peng–Robinson and the Hayden–O’Connell Virial equation of state was used for correlating vapor–liquid equilibrium for a gas–solvent system containing the following: CO2–water, CO2–ethanol, CO2–acetic acid, CO–water, CO–ethanol, CO–acetic acid, CH4–water, CH4–ethanol, CH4–acetic acid, N2–water, N2–ethanol, N2–acetic acid, H2–water, and H2–ethanol. Prausnitz and Shair correlation, for the fugacity of the hypothetical liquid solute at a pressure of 1 atm, was implemented in the parametrization procedure as additional objective function so as to reduce the uncertainty on the constants of the model. The results show that the UNIQUAC equation, coupled with an appropriate equation of state to model the vapor phase nonideality, is able to represent the binaries in the range of temperatures and pressures considered in the study, i.e., from 0 to 310 °C and from 1 to 400 bar, respectively. In addition to model parameter estimation, a new generic method to evaluate gas solubility in mixed solvents based on the thermodynamic relation of Henry’s law constant with the activity coefficient at infinite dilution, has been derived. Given the binary parameters of a generic excess Gibbs energy model, the gas solubility in the multicomponent system can be readily estimated.

U2 - 10.1021/acs.iecr.8b03954

DO - 10.1021/acs.iecr.8b03954

M3 - Journal article

VL - 57

SP - 16958

EP - 16977

JO - Industrial & Engineering Chemistry Research

JF - Industrial & Engineering Chemistry Research

SN - 0888-5885

ER -