Ionic Liquids as Green Solvents for the Extraction of Endosulfan from Aqueous Solution: A Quantum Chemical Approach
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Santhi Raju Pilli
Abstract
This work presents a judicious screening of 986 possible ionic liquid (IL) combinations for the removal of Endosulfan using COSMO-RS (Conductor-like Screening Model for Real Solvents) model. Initially, benchmarking studies have been carried out for α-Endosulfan, β-Endosulfan, Endosulfan sulfate, Endosulfan-alcohol, Endosulfan lactone, and Endosulfan ether by comparing COSMO-RS experimental and predicted octanol–water partition coefficients. Thereafter, COSMO-RS selectivity predictions were done on 986 ionic liquid combinations at infinite dilution. The order of selectivity for the five cation groups were found to be as follows: [TBP] > [TIBMP] > [TBMP] > [C2DMIM] > [BEPYR] > [DPPYR] > [C4DMIM] > [C8MPY] > [BTNH] > [BETNH]. Highest selectivity was obtained for phosphonium based IL namely: [TBP][TOS] (212.5). Anions such as [C8H17SO4], [Br], [Sal], [TOS], [MDEGSO4], and [DEC] contributed high selectivities because of the absence of sterical shielding effect around their charge centers. Further capacity and the performance index (PI) values were calculated and predicted along with selectivity. The increasing order of performance index values were found to follow: [TBP][Sal] (1.71+E5) > [DPPYR][Br] (1.07+E6) > [C2DMIM] (1.01+E6) > [C8MPY][Cl] (1.6+E5) > [BETNH][DEC] (1.2+E5).
Acknowledgement
This work was supported by the research grant from the Department of Science and Technology (DST), Government of India vide sanction No. SR/FTP/ETA-56/2010.
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©2013 by Walter de Gruyter Berlin / Boston
Articles in the same Issue
- Masthead
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- Ionic Liquids as Green Solvents for the Extraction of Endosulfan from Aqueous Solution: A Quantum Chemical Approach
- Neuro-Fuzzy-Based Control for Parallel Cascade Control
- Modelling the Heat and Mass Transfer during Hot Pressing of Medium Density Fibreboard
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Articles in the same Issue
- Masthead
- Masthead
- Ionic Liquids as Green Solvents for the Extraction of Endosulfan from Aqueous Solution: A Quantum Chemical Approach
- Neuro-Fuzzy-Based Control for Parallel Cascade Control
- Modelling the Heat and Mass Transfer during Hot Pressing of Medium Density Fibreboard
- Drying of Apple Slices in Combined Heat and Power (CHP) Dryer: Comparison of Mathematical Models and Neural Networks
- First Principle Modeling and Neural Network–Based Empirical Modeling with Experimental Validation of Binary Distillation Column
- The Correlation of Activity Coefficients of Ionic Species of Aqueous Electrolytes Using a New Model
