Deep Eutectic Solvents in Liquid-Liquid Extraction: Correlation and Molecular Dynamics Simulation

Description

Deep eutectic solvents (DESs) are a new class of green solvents that open a whole new world of opportunities for separation challenges. This book comprehensively provides a detailed discussion of their application as an extractive solvent in separation processes, adopting molecular dynamics (MD) simulations for atomistic insight into the solute transfer across bi-phasic systems. Furthermore, it explains ternary and quaternary mixtures, including MD simulation of relevant DES systems. Features in this volume include the following Applications of DESs in the extraction of aromatics and polyaromatics from fuel oil by liquid–liquid extraction Eutectic behavior with respect to hydrocarbon and aqueous solutions MD insights on extraction using DESs Possible industrial applicability of potential DESs Results from Gaussian, NAMD, and PACKMOL software packages This book is aimed at researchers and graduate students working in the field of fuels and petrochemicals, separation science, chromatography, and chemical processing and design. Cover Half Title Title Copyright Contents About the Authors Preface Acknowledgments Chapter 1 Deep Eutectic Solvents 1.1 Introduction 1.2 Hydrophobic and Hydrophilic DESs 1.3 An Overview of Eutectics 1.4 Eutectic Behavior of DESs 1.5 Entropy Change 1.6 ILs versus DESs 1.7 DES Preparation 1.8 Properties of DESs 1.8.1 Density 1.8.2 Viscosity 1.8.3 Solubility of DESs in Water 1.8.4 Thermal Stability 1.9 Environmental Aspects of DESs 1.10 Summary References Chapter 2 Thermodynamic Insights and Phase Equilibria Measurements on Aromatic Systems 2.1 Aromatic and Polyaromatic Hydrocarbons 2.2 Formulation of Eutectic Solvents 2.2.1 Preparation 2.2.2 Extraction Studies 2.2.3 Measurement of Extract and Raffinate Phase 2.3 Extraction of Aromatics and Polyaromatic Hydrocarbon from Fuel 2.3.1 Ternary Systems of DES–Aromatic–Aliphatic 2.3.2 Quaternary Mixtures Involving DES–Aromatic (1)–Aromatic (2)–Aliphatic 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 3.1 Introduction 3.2 MD Simulation Details 3.3 Extraction of Quinoline and Benzene from the Aliphatic Phase 3.3.1 Noncovalent Interaction Energy 3.3.2 Structural Information 3.3.3 SDFs 3.3.4 Hydrogen Bond Properties 3.3.5 Transport and Diffusive Properties 3.3.6 2D NMR Analysis 3.4 Extraction of Nitenpyram from an Aqueous Environment 3.4.1 Nonbonded Energies 3.4.2 Local Structural Ordering 3.4.3 Density Distribution 3.4.4 Hydrogen Bonding Associated with Nitenpyram 3.4.5 Diffusive Property Analysis of Nitenpyram 3.5 Summary References Chapter 4 Water Stability Studies on Hydrophobic Deep Eutectic Solvents and Extractive Desulfurization of Fuel 4.1 Introduction 4.2 Simulation Methodologies 4.3 Insights into Water Stability of DES from MD Simulations 4.3.1 Nonbonded Interaction Energy 4.3.2 RDF and CDF 4.3.3 Hydrogen Bond Properties 4.3.4 Relative Stability Factor 4.3.5 MSD 4.4 Density Functional Theory and Natural Bonding Orbital Analysis on ED of Fuel 4.4.1 Optimized Geometries of DESs and Their Complexes with ASCs 4.4.2 Gas Phase Thermodynamics 4.4.3 Continuum Solvation Study 4.5 Summary References Chapter 5 Industrial and Environmental Applications with Limitations of Deep Eutectic Solvents 5.1 Introduction 5.2 Industrial Uses of DESs 5.3 Scaling Up Studies 5.3.1 Electroplating Studies 5.3.2 Desulphurization of Fuel Oil 5.3.3 Pilot Plant Studies 5.3.4 DESs and Biocatalysis 5.3.5 Recovery of Drugs and Recycle of DESs 5.4 Recent Advancements in the Application of DESs 5.5 DESs for Ionothermal Synthesis 5.6 DESs for Gas Solubilization 5.7 DESs 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 Nuclear Magnetic Resonance Spectra 2. COSMO-SAC Model and Solubility Thermodynamics of DESs 3. Description of AMBER Force Field 4. A Sample NAMD Configuration File References Index