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Umfang: 1 online resource (343 p.)

ISBN: 9780128014905 (electronic book)

Anmerkung: Description based upon print version of record. , 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 , ReferencesChapter 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; References , Chapter 5 - Physiochemical Properties of Aromatic Sulfur and Nitrogen Compounds with Imidazolium-Based Ionic Liquids5.1 Introduction; 5.2 Experimental Section; 5.3 Results and Discussion; Nomenclature; Permission; References; Chapter 6 - Liquid-Liquid Equilibria for Multicomponent Systems of Imidazolium-Based Ionic Liquid + Thiophene or Pyridine + ...; 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 SystemsNomenclature; Permissions; References; 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) , English

Weitere Ausg.: ISBN 0-12-801490-3

Weitere Ausg.: ISBN 0-12-801347-8

Sprache: Englisch