Publication Date:
2011-11-15
Description:
The physical as well as the chemical solubility of carbon dioxide in several ionic liquids were predicted with quantum chemical a priori methods. The physical solubility was described with the model COSMO-RS. The results were compared to experimental data. Both a qualitative and – based on the concept of relative solubility – quantitative benchmark for the solvents were possible. For the part of chemical absorption, the free reaction enthalpy, Δ R g , and reaction enthalpy, Δ R h , were determined with DFT calculations on the B3LYP/def2-TZVPP level. By combining reaction and phase equilibrium, the CO 2 loading of the reactive solvents were predicted. The results were validated with literature data. An approach was developed for a quantitative a priori description of both physical and chemical solvation of CO 2 . A new approach is presented for the a priori screening of physical and reacting absorbents for CO 2 . Predictions of physical solubility are made using COSMO-RS. For the description of the chemical reaction, the chemical and phase equilibrium are simultaneously solved by combining quantum chemical calculations on the DFT level with a model for the phase equilibrium.
Print ISSN:
0930-7516
Electronic ISSN:
1521-4125
Topics:
Chemistry and Pharmacology
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Process Engineering, Biotechnology, Nutrition Technology
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