Desulphurization and Denitrification of Diesel Oil Using Ionic Liquids

Desulphurization 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