Simultaneous Desulphurization and Denitrification of Diesel Oil Using Ionic Liquids: Quantum Chemical Predictions and Experiments
| dc.contributor.author | Anantharaj, R | |
| dc.date.accessioned | 2015-09-16T07:24:13Z | |
| dc.date.accessioned | 2023-10-19T10:34:56Z | |
| dc.date.available | 2015-09-16T07:24:13Z | |
| dc.date.available | 2023-10-19T10:34:56Z | |
| dc.date.issued | 2011 | |
| dc.description | Supervisor: Tamal Banarjee | en_US |
| dc.description.abstract | Ab-inito studies were carried out with mixtures containing ionic liquid with thiophene and pyridine for studying the simultaneous interaction. Global scalar properties such as HOMO/LUMO energies, HOMO-LUMO energy gap, chemical hardness, chemical potential, electronegativity, global hardness, global softness and electrophilicity index were determined for clusters containing ionic liquids with thiophene and pyridine. Ionic liquids containing: 1-butyl-3-methylpyrrolidinium [BUMPYR], 1-benzyl-3-methyimidazolioum [ BeMIM] and 1-butyl-3-methylpyridinium [BUMPY] cations combined with inorganic anions containing fluorine ([BF4] and [PF6]) were studied in this work. [BeMIM][BF4] (1-benzyl-3-methyimidazolioum tetrafluoroborate) with a HOMO-LUMO energy gap of 0.1882 eV was found to be the most effective IL. Further a ranking based on all the mentioned scalar parameters also pointed out [BeMIM][BF4] to be the most desirable IL. The overall ranking after taking into considerations all factors followed: [BeMIM][BF4] > [BUMPYR][BF4] > [BUMPY][PF6]> [BUMPY][BF4] > [BUMPYR][PF6]. To validate the findings, infinite dilution activity coefficients were predicted using the quantum chemical based COSMO-RS methodology which gave the same trend as observed using scalar properties. ...... | en_US |
| dc.identifier.other | ROLL NO. 08610702 | |
| dc.identifier.uri | https://gyan.iitg.ac.in/handle/123456789/155 | |
| dc.language.iso | en | en_US |
| dc.relation.ispartofseries | TH-1028; | |
| dc.subject | CHEMICAL ENGINEERING | en_US |
| dc.title | Simultaneous Desulphurization and Denitrification of Diesel Oil Using Ionic Liquids: Quantum Chemical Predictions and Experiments | en_US |
| dc.type | Thesis | en_US |