Thermodynamic modelling using e-UNIQUAC model for CO2 absorption by novel amine solutions: 1-Dimethylamino- 2-propanol (1DMA2P), 3-dimethylamino-1-propanol (3DMA1P) and 4-diethylamino-2-butanol (DEAB)

Morteza Afkhamipour; Masoud Mofarahi; Chang Ha Lee

doi:10.1016/j.fluid.2018.05.026

Thermodynamic modelling using e-UNIQUAC model for CO₂ absorption by novel amine solutions: 1-Dimethylamino- 2-propanol (1DMA2P), 3-dimethylamino-1-propanol (3DMA1P) and 4-diethylamino-2-butanol (DEAB)

Morteza Afkhamipour, Masoud Mofarahi, Chang Ha Lee

Department of Chemical and Biomolecular Engineering

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

11 Citations (Scopus)

Abstract

The proper selection of thermodynamic models is an important step in the design and simulation of CO₂ removal processes using amine solutions. In this study, we aim to study the thermodynamic behaviour of the CO₂ removal process by employing the extended-universal quasichemical (e-UNIQUAC) model for three novel amine systems, namely CO₂+1DMA2P + H₂O, CO₂+3DMA1P + H₂O, and CO₂+DEAB + H₂O. The thermodynamic behaviour was studied in terms of the CO₂ loading of amines, the ion speciation profiles, the isothermal pressure-composition (Pxy) profiles, and the pH of the amine solutions. Adjustable parameters of the model include binary interaction parameters, and the volume and surface area parameters of the amine and protonated amine were determined using different objective functions based on the experimental data available in the literature. The ion and molecular speciation profiles are obtained and compared with nuclear magnetic resonance (NMR) data for CO₂+1DMA2P + H₂O and CO₂+DEAB + H₂O systems. The model predicted the experimental data with average absolute relative deviations (AARDs) of 8.06%, 13.39% and 16.50% for CO₂ loading values of DEAB, 1DMA2P, and 3DMA1P, respectively. In addition, the results of Pxy profiles at different temperatures show that the azeotrope does not form in the 3DMA1P + H₂O system. The adjustable parameters and predicted data of the applied e-UNIQUAC model may contribute to the rate-based simulation of CO₂ absorption processes using novel amine systems.

Original language	English
Pages (from-to)	50-69
Number of pages	20
Journal	Fluid Phase Equilibria
Volume	473
DOIs	https://doi.org/10.1016/j.fluid.2018.05.026
Publication status	Published - 2018 Oct 15

Bibliographical note

Funding Information:
We thank the Persian Gulf University and the Converged Energy Materials Research Center, Yonsei University , for the financial support, and for granting the required approval for this study.

Publisher Copyright:
© 2018 Elsevier B.V.

All Science Journal Classification (ASJC) codes

Chemical Engineering(all)
Physics and Astronomy(all)
Physical and Theoretical Chemistry

Access to Document

10.1016/j.fluid.2018.05.026

Cite this

@article{cd164834786947d9978896f2def8dc23,

title = "Thermodynamic modelling using e-UNIQUAC model for CO2 absorption by novel amine solutions: 1-Dimethylamino- 2-propanol (1DMA2P), 3-dimethylamino-1-propanol (3DMA1P) and 4-diethylamino-2-butanol (DEAB)",

abstract = "The proper selection of thermodynamic models is an important step in the design and simulation of CO2 removal processes using amine solutions. In this study, we aim to study the thermodynamic behaviour of the CO2 removal process by employing the extended-universal quasichemical (e-UNIQUAC) model for three novel amine systems, namely CO2+1DMA2P + H2O, CO2+3DMA1P + H2O, and CO2+DEAB + H2O. The thermodynamic behaviour was studied in terms of the CO2 loading of amines, the ion speciation profiles, the isothermal pressure-composition (Pxy) profiles, and the pH of the amine solutions. Adjustable parameters of the model include binary interaction parameters, and the volume and surface area parameters of the amine and protonated amine were determined using different objective functions based on the experimental data available in the literature. The ion and molecular speciation profiles are obtained and compared with nuclear magnetic resonance (NMR) data for CO2+1DMA2P + H2O and CO2+DEAB + H2O systems. The model predicted the experimental data with average absolute relative deviations (AARDs) of 8.06%, 13.39% and 16.50% for CO2 loading values of DEAB, 1DMA2P, and 3DMA1P, respectively. In addition, the results of Pxy profiles at different temperatures show that the azeotrope does not form in the 3DMA1P + H2O system. The adjustable parameters and predicted data of the applied e-UNIQUAC model may contribute to the rate-based simulation of CO2 absorption processes using novel amine systems.",

author = "Morteza Afkhamipour and Masoud Mofarahi and Lee, {Chang Ha}",

note = "Funding Information: We thank the Persian Gulf University and the Converged Energy Materials Research Center, Yonsei University , for the financial support, and for granting the required approval for this study. Publisher Copyright: {\textcopyright} 2018 Elsevier B.V.",

year = "2018",

month = oct,

day = "15",

doi = "10.1016/j.fluid.2018.05.026",

language = "English",

volume = "473",

pages = "50--69",

journal = "Fluid Phase Equilibria",

issn = "0378-3812",

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Thermodynamic modelling using e-UNIQUAC model for CO₂ absorption by novel amine solutions: 1-Dimethylamino- 2-propanol (1DMA2P), 3-dimethylamino-1-propanol (3DMA1P) and 4-diethylamino-2-butanol (DEAB). / Afkhamipour, Morteza; Mofarahi, Masoud; Lee, Chang Ha.
In: Fluid Phase Equilibria, Vol. 473, 15.10.2018, p. 50-69.

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

TY - JOUR

T1 - Thermodynamic modelling using e-UNIQUAC model for CO2 absorption by novel amine solutions

T2 - 1-Dimethylamino- 2-propanol (1DMA2P), 3-dimethylamino-1-propanol (3DMA1P) and 4-diethylamino-2-butanol (DEAB)

AU - Afkhamipour, Morteza

AU - Mofarahi, Masoud

AU - Lee, Chang Ha

N1 - Funding Information: We thank the Persian Gulf University and the Converged Energy Materials Research Center, Yonsei University , for the financial support, and for granting the required approval for this study. Publisher Copyright: © 2018 Elsevier B.V.

PY - 2018/10/15

Y1 - 2018/10/15

N2 - The proper selection of thermodynamic models is an important step in the design and simulation of CO2 removal processes using amine solutions. In this study, we aim to study the thermodynamic behaviour of the CO2 removal process by employing the extended-universal quasichemical (e-UNIQUAC) model for three novel amine systems, namely CO2+1DMA2P + H2O, CO2+3DMA1P + H2O, and CO2+DEAB + H2O. The thermodynamic behaviour was studied in terms of the CO2 loading of amines, the ion speciation profiles, the isothermal pressure-composition (Pxy) profiles, and the pH of the amine solutions. Adjustable parameters of the model include binary interaction parameters, and the volume and surface area parameters of the amine and protonated amine were determined using different objective functions based on the experimental data available in the literature. The ion and molecular speciation profiles are obtained and compared with nuclear magnetic resonance (NMR) data for CO2+1DMA2P + H2O and CO2+DEAB + H2O systems. The model predicted the experimental data with average absolute relative deviations (AARDs) of 8.06%, 13.39% and 16.50% for CO2 loading values of DEAB, 1DMA2P, and 3DMA1P, respectively. In addition, the results of Pxy profiles at different temperatures show that the azeotrope does not form in the 3DMA1P + H2O system. The adjustable parameters and predicted data of the applied e-UNIQUAC model may contribute to the rate-based simulation of CO2 absorption processes using novel amine systems.

AB - The proper selection of thermodynamic models is an important step in the design and simulation of CO2 removal processes using amine solutions. In this study, we aim to study the thermodynamic behaviour of the CO2 removal process by employing the extended-universal quasichemical (e-UNIQUAC) model for three novel amine systems, namely CO2+1DMA2P + H2O, CO2+3DMA1P + H2O, and CO2+DEAB + H2O. The thermodynamic behaviour was studied in terms of the CO2 loading of amines, the ion speciation profiles, the isothermal pressure-composition (Pxy) profiles, and the pH of the amine solutions. Adjustable parameters of the model include binary interaction parameters, and the volume and surface area parameters of the amine and protonated amine were determined using different objective functions based on the experimental data available in the literature. The ion and molecular speciation profiles are obtained and compared with nuclear magnetic resonance (NMR) data for CO2+1DMA2P + H2O and CO2+DEAB + H2O systems. The model predicted the experimental data with average absolute relative deviations (AARDs) of 8.06%, 13.39% and 16.50% for CO2 loading values of DEAB, 1DMA2P, and 3DMA1P, respectively. In addition, the results of Pxy profiles at different temperatures show that the azeotrope does not form in the 3DMA1P + H2O system. The adjustable parameters and predicted data of the applied e-UNIQUAC model may contribute to the rate-based simulation of CO2 absorption processes using novel amine systems.

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