Potassium carbonate-based ternary transition temperature mixture (deep eutectic analogues) for CO2 absorption: characterizations and DFT analysis

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dc.contributor.authorGhaedi, Hosein
dc.contributor.authorKalhor, Payam
dc.contributor.authorZhao, Ming
dc.contributor.authorClough, Peter T.
dc.contributor.authorAnthony, Edward J.
dc.contributor.authorFennell, Paul S.
dc.date.accessioned2021-12-31T10:53:32Z
dc.date.available2021-12-31T10:53:32Z
dc.date.issued2021-11-22
dc.description.abstractIs it possible to improve CO2 solubility in potassium carbonate (K2CO3)-based transition temperature mixtures (TTMs)? To assess this possibility, a ternary transition-temperature mixture (TTTM) was prepared by using a hindered amine, 2-amino-2-methyl-1,3-propanediol (AMPD). Fourier transform infrared spectroscopy (FT-IR) was employed to detect the functional groups including hydroxyl, amine, carbonate ion, and aliphatic functional groups in the prepared solvents. From thermogravimetric analysis (TGA), it was found that the addition of AMPD to the binary mixture can increase the thermal stability of TTTM. The viscosity findings showed that TTTM has a higher viscosity than TTM while their difference was decreased by increasing temperature. In addition, Eyring’s absolute rate theory was used to compute the activation parameters (∆G*, ∆H*, and ∆S*). The CO2 solubility in liquids was measured at a temperature of 303.15 K and pressures up to 1.8 MPa. The results disclosed that the CO2 solubility of TTTM was improved by the addition of AMPD. At the pressure of about 1.8 MPa, the CO2 mole fractions of TTM and TTTM were 0.1697 and 0.2022, respectively. To confirm the experimental data, density functional theory (DFT) was employed. From the DFT analysis, it was found that the TTTM + CO2 system has higher interaction energy (|∆E|) than the TTM + CO2 system indicating the higher CO2 affinity of the former system. This study might help scientists to better understand and to improve CO2 solubility in these types of solvents by choosing a suitable amine as HBD and finding the best combination of HBA and HBD.en_UK
dc.identifier.citationGhaedi H, Kalhor P, Zhao M, et al., (2022) Potassium carbonate-based ternary transition temperature mixture (deep eutectic analogues) for CO2 absorption: characterizations and DFT analysis, Frontiers of Environmental Science and Engineering, Volume 16, Issue 7,January 2022, Article number 92en_UK
dc.identifier.eissn2095-221X
dc.identifier.issn2095-2201
dc.identifier.urihttps://doi.org/10.1007/s11783-021-1500-9
dc.identifier.urihttp://dspace.lib.cranfield.ac.uk/handle/1826/17353
dc.language.isoenen_UK
dc.publisherSpringeren_UK
dc.rightsAttribution 4.0 International*
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/*
dc.subjectTernary transition-temperature mixtureen_UK
dc.subjectFT-IR and thermal stability analysisen_UK
dc.subjectViscosity and correlation studyen_UK
dc.subjectEyring’s absolute rate theoryen_UK
dc.subjectCO2 solubilityen_UK
dc.subjectDensity functional theory (DFT)en_UK
dc.titlePotassium carbonate-based ternary transition temperature mixture (deep eutectic analogues) for CO2 absorption: characterizations and DFT analysisen_UK
dc.typeArticleen_UK

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