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Prediction and Validation of Carbon Dioxide Gas Solubility in Ionic Liquids at T=298K and Atmospheric Pressure using Quantum Chemical Approach
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Anantharaj Ramalingam
Veröffentlicht/Copyright:
7. Juli 2011
Carbon dioxide (CO2) gas solubilities are predicted via quantum chemical calculations, which only requires molecular structure as initial information. The quantum chemical based Conductor like Screening Model for Real Solvents (COSMO-RS) has been adopted for this purpose. Predictions of gas solubility at temperatures ranging from (283.15 to 323.15 K) at 0.1 MPa were done for the IL:[EMIM][TFI]. The relative absolute deviation of around 30% shows that the quality of predictions is highly dependent on the infinite dilution activity coefficient of CO2 in [EMIM][TFI].Additionally thermodynamic parameters such as Gibb’s Energy of solvation, enthalpies and entropies have also been predicted and compared for the IL:[BMIM][BF4]. In addition, the carbon dioxide solubility in 16 ionic liquids comprising of imidazolium and pyridinium based cations was validated with reported values. The Root Mean Square Deviation (RMSD) obtained was: 3.09% [TFI], 6.5% [TFO] and 12% [PF6], respectively. Finally, the Henry’s constants of CO2 in 286 ionic liquids comprising of newer cations such as pyrrolidinium, piperidinium and morpholium were predicted at T=298.15 K. The saturated aromatic ring structure of pyrrolidinium, morpholinium and piperidinium based ionic liquids possessed low Henry’s constant values which indicates high solubility of CO2 in ionic liquids.
Keywords: COSMO-RS; ionic liquids; infinite dilution activity coefficient; carbon dioxide solubility
Published Online: 2011-7-7
©2011 Walter de Gruyter GmbH & Co. KG, Berlin/Boston
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Schlagwörter für diesen Artikel
COSMO-RS;
ionic liquids;
infinite dilution activity coefficient;
carbon dioxide solubility
Artikel in diesem Heft
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- Controllability of Distillation Sequences for the Separation of Ternary Mixture
- Model Order Reduction and the Heat Transfer Modelling of a Heat Exchanger by Using Artificial Neural Approach
- Polyhedral Particles Hopper Flowrate Predictions using Discrete Element Method
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- Modified Solution Approach in Modeling of Separation of Gaseous Hydrocarbons using Nanostructure MFI Zeolite Membranes with M-S Formulation and DSL and IAST Assumptions
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