Deep eutectic solvents in liquid-liquid extraction : correlation and molecular dynamics simulation /: correlation and molecular dynamics simulation. (2022)

• Record Type: Book
• Further Information: Note: Papu Kumar Naik, Nikhil Kumar, Nabendu Paul, Tamal Banerjee.
• Authors: Naik, Papu Kumar; (Researcher in chemical engineering), Kumar, Nikhil; Paul, Nabendu; Banerjee, Tamal
• Contents: Chapter 1. Deep Eutectic Solvents (DES); Abstract; 1.1. Introduction; 1.2. Hydrophobic and Hydrophilic DES; 1.3. An overview of eutectics; 1.4. Eutectic Behaviour of DES; 1.5 Entropy Change 1.6 ILs vs DESs; 1.7 DES Preparation; 1.8 Properties of DES; 1.9 Environmental Aspect of DES; 1.10 Summary; References Chapter 2. Thermodynamic Insights and Phase Equilibria Measurements on Aromatic Systems; Abstract; 2.1. Aromatic and Polyaromatic Hydrocarbons; 2.2. Formulation of Eutectic Solvents; 2.3. Extraction of Aromatics and Polyaromatic Hydrocarbons from Fuel; 2.4. Thermodynamics Modeling; 2.5. Continuum Solvation Models for Solutes in Phases; 2.6. Summary; References Chapter 3. Molecular Dynamics Simulations for the Extraction of Aromatics and Pesticide; Abstract; 3.1. Introduction; 3.2. Molecular Dynamics Simulation Details; 3.3. Extraction of Quinoline and Benzene from Aliphatic Phase; 3.4. Extraction of Nitenpyram from Aqueous Environment; 3.5. Summary; References Chapter 4. Water Stability Studies on Hydrophobic Deep Eutectic Solvents and Extractive Desulfurization of Fuel; Abstract; 4.1. Introduction; 4.2. Simulation Methodologies; 4.3. Insights on Water Stability of DES from MD Simulations; 4.4. DFT and NBO Analysis on Extractive Desulfurization of Fuel; 4.5. Summary; References Chapter 5. Industrial and Environmental Applications with Limitations of DES; Abstract; 5.1. Introduction; 5.2. Industrial uses of DES; 5.3. Scaling up Studies; 5.4. Recent Advancements in the Application of DES; 5.5. DES for Ionothermal Synthesis; 5.6. DES for Gas Solubilization; 5.7. DES in Medicine; 5.8. DESs as Solvent and Catalyst; 5.9 DESs in Innovative Nano-Sorbents; 5.10 Summary; References; Appendix; 1. Sample Calculation for Mole Fraction from NMR Spectra; 2. COSMO-SAC Model and Solubility Thermodynamics of DES; 3. Description of AMBER Force Field; 4. A sample NAMD Configuration File
• Edition: 1st
• Publisher Details: Boca Raton : CRC Press
• Publication Date: 2022
• Extent: 1 online resource, illustrations (black and white)
• Subjects: 660.29482; Solvents; Eutectics; Extraction (Chemistry); Liquid-liquid equilibrium; Green chemistry
• Languages: English
• ISBNs: 9781000709889; 9781000708608; 9781003231158
• Related ISBNs: 9781032138565
• Notes: Note: Includes bibliographical references and index.; Note: Description based on CIP data; resource not viewed.
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