Desulphurization and Denitrification of Diesel Oil Using Ionic Liquids
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Desulphurization and Denitrification of Diesel Oil Using Ionic Liquids

Experiments and Quantum Chemical Predictions

1st Edition - April 11, 2015

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  • Authors: Tamal Banerjee, Anantharaj Ramalingam
  • eBook ISBN: 9780128014905
  • Hardcover ISBN: 9780128013472

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Description

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.

Key Features

  • 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

Readership

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

Table of Contents

    • 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

Product details

  • No. of pages: 342
  • Language: English
  • Copyright: © Elsevier 2015
  • Published: April 11, 2015
  • Imprint: Elsevier
  • eBook ISBN: 9780128014905
  • Hardcover ISBN: 9780128013472

About the Authors

Tamal Banerjee

Affiliations and Expertise

Department of Chemical Engineering, Indian Institute of Technology Guwahati, Guwahati, India

Anantharaj Ramalingam

Affiliations and Expertise

Senior Lecturer Department of Chemical Engineering Faculty of Engineering Building University of Malaya Kuala Lumpur Malaysia

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