Modeling of CO2 solubility of an aqueous polyamine solvent for CO2 capture

Na, Sujin; Hwang, Sung June; Kim, Hoonsik; Baek, Il-Hyun; Lee, Kwang Soon

doi:10.1016/j.ces.2019.04.021

Cited by 15 publications

(3 citation statements)

References 25 publications

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“…When the system is not taken as an ideal solution, activity coefficients that account for solution nonideality are needed. For the purpose, the E-NRTL model and the extended UNIQUAC in this case are applied to obtain an accurate prediction. ,, Austgen et al , proposed a thermodynamic model to correlate the equilibrium constant to the solubility of acid gas. Similar to the K-E model, the Austgen model only varies the equilibrium constant with temperature.…”

Section: Summary and Outlooksmentioning

confidence: 99%

NMR Techniques and Prediction Models for the Analysis of Species Formed in CO₂ Capture Processes with Amine-Based Sorbents: A Critical Review

Barzagli

et al. 2020

ACS Sustainable Chem. Eng.

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Section: Summary and Outlooksmentioning

confidence: 99%

NMR Techniques and Prediction Models for the Analysis of Species Formed in CO₂ Capture Processes with Amine-Based Sorbents: A Critical Review

Barzagli

et al. 2020

ACS Sustainable Chem. Eng.

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“…The CO 2 loading (α CO2 ) was further estimated as a function of temperature and P CO2 . A similar method has been used in the literature for the measurement of CO 2 equilibrium capacity. − Other approaches such as the wetted wall column method , and the Rubotherm magnetic suspension balance method , have been reported in the literature for CO 2 solubility. The wetted wall column method is primarily used for establishing the kinetics of the CO 2 absorption process.…”

Section: Methodsmentioning

confidence: 99%

Enrichment in CO₂ Absorption by 2-Methyl Piperazine-Activated Tertiary Amines, Physical Solvents, and Ionic Liquid Systems

2022

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One of the ever-demanding research fields is the development of new solvents with better properties for mitigation of CO 2 compared to existing solvents. This work reports the measurement and modeling of CO 2 solubility in newly proposed aqueous solvent blends of 2-methyl piperazine with N -methyldiethanolamine (MDEA), sulfolane (TMSO 2 ), and 1-butyl-3-methyl-imidazolium acetate ([bmim] [Ac]). The operating temperature and CO 2 partial pressure conditions chosen were 303.2–323.2 K and 2–370 kPa, respectively. Along with this, qualitative 13 C NMR and FTIR analysis were also performed to consider the proposed reaction scheme. The experimental vapor–liquid equilibrium data were modeled by a modified Kent–Eisenberg equilibrium model. The equilibrium constants associated with 2-methyl piperazine (2-MPZ) and [bmim] [Ac] deprotonation and carbamate formation reactions were regressed to fit the experimental CO 2 solubility data. In addition, the CO 2 cyclic capacity and heat of absorption were evaluated for the aq (MDEA + 2-MPZ) blend.

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“…p K values have been determined in this way by fitting to potentiometric titration measurements for the carbamate reversion reaction , and for the amine protonation reaction, − which is the linear combination + – . p K values have also been obtained by fitting thermodynamic models to experimental spectroscopically obtained speciation data of CO 2 -loaded solutions. − In such experimental studies, the presence of the fast proton-exchanging species ( i.e , the / or ( /RNH 2 ) pairs) complicates the data analysis, and usually only the total concentration of the carbonate/bicarbonate pair is available and can be used in the parameter fitting. Finally, parameters of chemical potential models and/or equations of state have been fitted to reaction models of CO 2 solubility data .…”

Section: Introductionmentioning

confidence: 99%

Accurately Predicting CO₂ Reactive Absorption Properties in Aqueous Alkanolamine Solutions by Molecular Simulation Requiring No Solvent Experimental Data

Noroozi

Smith

2020

Ind. Eng. Chem. Res.

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We present a general atomistic simulation framework for efficient reactive equilibrium calculations in dilute solutions, and its application to CO 2 reactive absorption in aqueous alkanolamine solutions. No experimental data of any kind are required for the solvents, and no empirical adjustments are required for its implementation. This hybrid methodology calculates reaction equilibrium constants by combining high-level quantum chemical calculations of ideal-gas standard reaction Gibbs energies (ΔG 0 ) with conventional solvation free energy calculations obtained from classical force field methodology. For these quantities we use explicit solvent molecular dynamics simulations with the General AMBER Force Field (GAFF). The resulting equilibrium constants are then coupled with a macroscopic Henry Law based ideal solution model to calculate the solution speciation and the CO 2 partial pressure, P CO 2 . We show results for seven primary amines: monoethanolamine (MEA), 2-amino-2-methylpropanol (AMP), 1-amino-2propanol (1-AP), 2-amino-2-methyl-1,3-propanediol (AMPD), 2-aminopropane-1,3-diol (SAPD), 2-(2-aminoethoxy)ethanol or diglycolamine (2-AEE or DGA, respectively), and 2-amino-1-propanol (2-AP). Experimental speciation and P CO 2 data for some of these are available, with which we validate our methodology. We predict new results for others in cases when such data are unavailable, and provide explanations for the experimental inability to detect carbamate solution species in relevant cases. Our results for the pK value of the carbamate reversion reaction are within the chemical accuracy limit of 218.546/T units (corresponding to 1 kcal•mol −1 in the corresponding free energy change) in comparison with experimental results when such data exist, which at 298.15 K corresponds to 0.73 pK units. The precision of our pK predictions is comparable to that which can be obtained from conventional experimental methodologies for these quantities. Our results suggest that the presented molecular simulation methodology may provide a robust and cost-efficient tool for solvent screening in the design of post-combustion CO 2 capture processes.

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Modeling of CO2 solubility of an aqueous polyamine solvent for CO2 capture

Cited by 15 publications

References 25 publications

NMR Techniques and Prediction Models for the Analysis of Species Formed in CO₂ Capture Processes with Amine-Based Sorbents: A Critical Review

NMR Techniques and Prediction Models for the Analysis of Species Formed in CO₂ Capture Processes with Amine-Based Sorbents: A Critical Review

Enrichment in CO₂ Absorption by 2-Methyl Piperazine-Activated Tertiary Amines, Physical Solvents, and Ionic Liquid Systems

Accurately Predicting CO₂ Reactive Absorption Properties in Aqueous Alkanolamine Solutions by Molecular Simulation Requiring No Solvent Experimental Data

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Modeling of CO2 solubility of an aqueous polyamine solvent for CO2 capture

Cited by 15 publications

References 25 publications

NMR Techniques and Prediction Models for the Analysis of Species Formed in CO2 Capture Processes with Amine-Based Sorbents: A Critical Review

NMR Techniques and Prediction Models for the Analysis of Species Formed in CO2 Capture Processes with Amine-Based Sorbents: A Critical Review

Enrichment in CO2 Absorption by 2-Methyl Piperazine-Activated Tertiary Amines, Physical Solvents, and Ionic Liquid Systems

Accurately Predicting CO2 Reactive Absorption Properties in Aqueous Alkanolamine Solutions by Molecular Simulation Requiring No Solvent Experimental Data

Contact Info

Product

Resources

About

NMR Techniques and Prediction Models for the Analysis of Species Formed in CO₂ Capture Processes with Amine-Based Sorbents: A Critical Review

NMR Techniques and Prediction Models for the Analysis of Species Formed in CO₂ Capture Processes with Amine-Based Sorbents: A Critical Review

Enrichment in CO₂ Absorption by 2-Methyl Piperazine-Activated Tertiary Amines, Physical Solvents, and Ionic Liquid Systems

Accurately Predicting CO₂ Reactive Absorption Properties in Aqueous Alkanolamine Solutions by Molecular Simulation Requiring No Solvent Experimental Data