Desulphurization and Denitrification of Diesel Oil Using Ionic Liquids
Experiments and Quantum Chemical Predictions

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.

1. Introduction

2. Molecular modeling and optimization

3. Global scalar properties for the simultaneous interaction of ionic liquids with thiophene and pyridine

4. COSMO-RS based screening of ionic liquids for desulphurization and denitrification

5. Physiochemical properties of aromatic sulphur and nitrogen compounds with imidazolium based ionic liquids

6. Liquid-liquid equilibria for the multicomponent systems of imidazolium based ionic liquid + thiophene + pyridine

Post-graduate students, researchers in academia and industry and chemical engineers working in the field of desulphurization and ionic liquids, using of ab initio, quantum and COSMO techniques

• 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