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Solubility of Carbon Dioxide, Hydrogen Sulfide, Methane, and Nitrogen in Monoethylene Glycol; Experiments and Molecular Simulation

[Image: see text] Knowledge on the solubility of gases, especially carbon dioxide (CO(2)), in monoethylene glycol (MEG) is relevant for a number of industrial applications such as separation processes and gas hydrate prevention. In this study, the solubility of CO(2) in MEG was measured experimental...

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Autores principales: Dawass, Noura, Wanderley, Ricardo R., Ramdin, Mahinder, Moultos, Othonas A., Knuutila, Hanna K., Vlugt, Thijs J. H.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2020
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7818648/
https://www.ncbi.nlm.nih.gov/pubmed/33487733
http://dx.doi.org/10.1021/acs.jced.0c00771
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author Dawass, Noura
Wanderley, Ricardo R.
Ramdin, Mahinder
Moultos, Othonas A.
Knuutila, Hanna K.
Vlugt, Thijs J. H.
author_facet Dawass, Noura
Wanderley, Ricardo R.
Ramdin, Mahinder
Moultos, Othonas A.
Knuutila, Hanna K.
Vlugt, Thijs J. H.
author_sort Dawass, Noura
collection PubMed
description [Image: see text] Knowledge on the solubility of gases, especially carbon dioxide (CO(2)), in monoethylene glycol (MEG) is relevant for a number of industrial applications such as separation processes and gas hydrate prevention. In this study, the solubility of CO(2) in MEG was measured experimentally at temperatures of 333.15, 353.15, and 373.15 K. Experimental data were used to validate Monte Carlo (MC) simulations. Continuous fractional component MC simulations in the osmotic ensemble were performed to compute the solubility of CO(2) in MEG at the same temperatures and at pressures up to 10 bar. MC simulations were also used to study the solubility of methane (CH(4)), hydrogen sulfide (H(2)S), and nitrogen (N(2)) in MEG at 373.15 K. Solubilities from experiments and simulations are in good agreement at low pressures, but deviations were observed at high pressures. Henry coefficients were also computed using MC simulations and compared to experimental values. The order of solubilities of the gases in MEG at 373.15 K was computed as H(2)S > CO(2) > CH(4) > N(2). Force field modifications may be required to improve the prediction of solubilities of gases in MEG at high pressures and low temperatures.
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spelling pubmed-78186482021-01-22 Solubility of Carbon Dioxide, Hydrogen Sulfide, Methane, and Nitrogen in Monoethylene Glycol; Experiments and Molecular Simulation Dawass, Noura Wanderley, Ricardo R. Ramdin, Mahinder Moultos, Othonas A. Knuutila, Hanna K. Vlugt, Thijs J. H. J Chem Eng Data [Image: see text] Knowledge on the solubility of gases, especially carbon dioxide (CO(2)), in monoethylene glycol (MEG) is relevant for a number of industrial applications such as separation processes and gas hydrate prevention. In this study, the solubility of CO(2) in MEG was measured experimentally at temperatures of 333.15, 353.15, and 373.15 K. Experimental data were used to validate Monte Carlo (MC) simulations. Continuous fractional component MC simulations in the osmotic ensemble were performed to compute the solubility of CO(2) in MEG at the same temperatures and at pressures up to 10 bar. MC simulations were also used to study the solubility of methane (CH(4)), hydrogen sulfide (H(2)S), and nitrogen (N(2)) in MEG at 373.15 K. Solubilities from experiments and simulations are in good agreement at low pressures, but deviations were observed at high pressures. Henry coefficients were also computed using MC simulations and compared to experimental values. The order of solubilities of the gases in MEG at 373.15 K was computed as H(2)S > CO(2) > CH(4) > N(2). Force field modifications may be required to improve the prediction of solubilities of gases in MEG at high pressures and low temperatures. American Chemical Society 2020-12-03 2021-01-14 /pmc/articles/PMC7818648/ /pubmed/33487733 http://dx.doi.org/10.1021/acs.jced.0c00771 Text en © 2020 American Chemical Society This is an open access article published under a Creative Commons Non-Commercial No Derivative Works (CC-BY-NC-ND) Attribution License (http://pubs.acs.org/page/policy/authorchoice_ccbyncnd_termsofuse.html) , which permits copying and redistribution of the article, and creation of adaptations, all for non-commercial purposes.
spellingShingle Dawass, Noura
Wanderley, Ricardo R.
Ramdin, Mahinder
Moultos, Othonas A.
Knuutila, Hanna K.
Vlugt, Thijs J. H.
Solubility of Carbon Dioxide, Hydrogen Sulfide, Methane, and Nitrogen in Monoethylene Glycol; Experiments and Molecular Simulation
title Solubility of Carbon Dioxide, Hydrogen Sulfide, Methane, and Nitrogen in Monoethylene Glycol; Experiments and Molecular Simulation
title_full Solubility of Carbon Dioxide, Hydrogen Sulfide, Methane, and Nitrogen in Monoethylene Glycol; Experiments and Molecular Simulation
title_fullStr Solubility of Carbon Dioxide, Hydrogen Sulfide, Methane, and Nitrogen in Monoethylene Glycol; Experiments and Molecular Simulation
title_full_unstemmed Solubility of Carbon Dioxide, Hydrogen Sulfide, Methane, and Nitrogen in Monoethylene Glycol; Experiments and Molecular Simulation
title_short Solubility of Carbon Dioxide, Hydrogen Sulfide, Methane, and Nitrogen in Monoethylene Glycol; Experiments and Molecular Simulation
title_sort solubility of carbon dioxide, hydrogen sulfide, methane, and nitrogen in monoethylene glycol; experiments and molecular simulation
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7818648/
https://www.ncbi.nlm.nih.gov/pubmed/33487733
http://dx.doi.org/10.1021/acs.jced.0c00771
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