Desulphurization and Denitrification of Diesel Oil Using Ionic Liquids
Experiments and Quantum Chemical Predictions
- 1st Edition - April 11, 2015
- Authors: Tamal Banerjee, Anantharaj Ramalingam
- Language: English
- Hardback ISBN:9 7 8 - 0 - 1 2 - 8 0 1 3 4 7 - 2
- eBook ISBN:9 7 8 - 0 - 1 2 - 8 0 1 4 9 0 - 5
Desulphurization and Denitrification of Diesel Oil using Ionic Liquids: Experiments and Quantum Chemical Predictions discusses how quantum chemical calculations are applied t… Read more

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Request a sales quoteDesulphurization and Denitrification of Diesel Oil using Ionic Liquids: Experiments and Quantum Chemical Predictions discusses how quantum chemical calculations are applied to investigate the fundamental nature of the IL-sulphur-nitrogen systems at atomic and molecular levels.
The book will help readers understand the nature of the structural relationship between molecules such as ionic liquid + aromatic sulphur + aromatic nitrogen system(s).
In addition, COSMO-RS (Conductor Like Screening Model for Real Solvents) predictions and subsequent experimentation are discussed to evaluate the performance of ionic liquids for desulphurization and denitrification of diesel oil.
- Provides current research on green solvents, such as ionic liquids, used in desulphurization and denitrification of fuels
- Discusses the COSMO-RS model in predicting the properties of ionic liquids to aid in the design of separation processes
- Includes real-world applications of desulphurization and denitrification using ionic liquids
Post-graduate students, researchers in academia and industry and chemical engineers working in the field of desulphurization and ionic liquids, using ab initio, quantum and COSMO techniques
- Chapter 1. Introduction
- 1.1. Introduction
- 1.2. Ionic Liquids
- 1.3. Desulfurization and Denitrification of Diesel Oil Using Ionic Liquids
- 1.4. Scope of the Current Book
- 1.5. Book Organization
- Chapter 2. Molecular Modeling and Optimization
- 2.1. Ab Initio Methods
- 2.2. Basis Sets
- 2.3. Calculation Methods
- 2.4. Interaction Energy
- 2.5. Partial Charges
- 2.6. Working of the Gaussian Program
- 2.7. Geometry Optimization
- 2.8. Geometry Optimization Using Gaussian03
- 2.9. Vibrational Analysis
- 2.10. Revised Z-Matrix
- 2.11. Locating and Identifying Error(s)
- 2.12. Benchmarking with Ionic Liquids
- 2.13. Results and Discussion
- Nomenclature
- Chapter 3. Global Scalar Properties for the Simultaneous Interaction of Ionic Liquids with Thiophene and Pyridine
- 3.1. Introduction
- 3.2. Theoretical Background
- 3.3. Global Scalar Properties
- 3.4. Result and Discussion
- 3.5. Effect of Molecular Interaction
- 3.6. Effect of Partial Charges
- 3.7. Effect of Interaction Energies
- Nomenclature
- Permission
- Chapter 4. COSMO-RS-Based Screening of Ionic Liquids for Desulfurization and Denitrification
- 4.1. Introduction
- 4.2. Conductor-Like Screening Model
- 4.3. Generation of COSMO File by Gaussian03
- 4.4. Screening Charge Distribution Profiles and Its Algorithm
- 4.5. COSMO-RS versus Excess Energy Models
- 4.6. COSMO-RS Predictions
- 4.7. IDAC Predictions
- 4.8. Effect of Sigma Profile
- 4.9. Solvent Selection Parameters
- 4.10. ILs for Desulfurization Studies
- 4.11. ILs for Denitrification Studies
- 4.12. Simultaneous Desulfurization and Denitrification
- Nomenclature
- Permissions
- Chapter 5. Physiochemical Properties of Aromatic Sulfur and Nitrogen Compounds with Imidazolium-Based Ionic Liquids
- 5.1. Introduction
- 5.2. Experimental Section
- 5.3. Results and Discussion
- Nomenclature
- Permission
- Chapter 6. Liquid-Liquid Equilibria for Multicomponent Systems of Imidazolium-Based Ionic Liquid + Thiophene or Pyridine + Hydrocarbon
- 6.1. Introduction
- 6.2. Experimental Details
- 6.3. LLE of [EMIM]based IL-Benzothiophene-Hexane at T = 298.15 K
- 6.4. LLE of [EMIM] Ionic Liquid with PIONA Component and Thiophene
- 6.5. LLE of [EMIM] Ionic Liquid with PIONA Component and Pyridine
- 6.6. UNIFAC Model for IL-Thiophene Systems
- Nomenclature
- Permissions
- Chapter 7. Simultaneous Removal of Sulphur and Nitrogen Heterocyclic Compound
- 7.1. Introduction
- 7.2. Experimental Section for Liquid Liquid Extraction
- 7.3. Experimental LLE for the Quaternary System: [EMIM]-Based ILs(1) + Thiophene(2) + Pyridine(3) + Pentane(4)
- 7.4. Experimental LLE for the Quaternary System: [EMIM]-Based ILs(1) + Thiophene(2) + Pyridine(3) + Isooctane(4)
- 7.5. Experimental LLE for the Quaternary System: [EMIM]-Based ILs(1) + Thiophene(2) + Pyridine(3) + Cyclohexane(4)
- 7.6. Experimental LLE for the Quaternary System: [EMIM]-Based ILs(1) + Thiophene(2) + Pyridine(3) + Toluene(4)
- Nomenclature
- Permissions
- Appendix 1. MATLAB Code for Generating the COSMO File as Derived from GAUSSIAN03 Package
- Index
- No. of pages: 342
- Language: English
- Edition: 1
- Published: April 11, 2015
- Imprint: Elsevier
- Hardback ISBN: 9780128013472
- eBook ISBN: 9780128014905
TB
Tamal Banerjee
AR