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.

Front Cover; Desulphurization and Denitrification of Diesel Oil using Ionic Liquids: Experiments and Quantum Chemical Predictions; Copyright; 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; Acknowledgments; References; 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 Gaussian032.9 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; Acknowledgments; References; 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 5…