1st Edition

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

    204 Pages 92 B/W Illustrations
    by CRC Press

    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.

    Chapter 1. Deep Eutectic Solvents (DES)
    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

    Chapter 2. Thermodynamic Insights and Phase Equilibria Measurements on Aromatic Systems
    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

    Chapter 3. Molecular Dynamics Simulations for the Extraction of Aromatics and Pesticide
    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

    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 on Water Stability of DES from MD Simulations
    4.4. DFT and NBO Analysis on Extractive Desulfurization of Fuel
    4.5. Summary

    Chapter 5. Industrial and Environmental Applications with Limitations of DES
    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
    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


    Papu Kumar Naik is working as Research Associate at the Department of Chemical Engineering, Indian Institute of Technology Guwahati.He earned his PhD degree from Centre for the Environment, Indian Institute of Technology Guwahati, Assam in 2020. He completed his Master’s degree from Sambalpur University, Odisha in 2015. He was the 1st rank holder and awarded with the University Gold medal in Environmental Science. He received the prestigious INSPIRE Fellowship from the Department of Science and Technology, Government of India in 2015. His work focuses on the extraction study of polyaromatic hydrocarbon from fuel oil using deep eutectic solvent. His work also emphasizes on molecular modeling, thermodynamic study, and synthesis of deep eutectic solvent along with its application on liquid liquid extraction process. He is the author of twelve internationally acclaimed peer reviewed articles.

    Nikhil Kumar is currently pursuing his PhD (2017-present) in Chemical Engineering from the Indian Institute of Technology Guwahati. His research work is dedicated to the development of novel deep eutectic solvents for the extraction of aromatic compounds from petroleum fuels. He uses both quantum chemical and molecular dynamics simulation studies for the extraction of aromatics from hydrocarbon phase. He has published 3 peer-reviewed international publications in reputed journals and presented around 5 papers in international and national conferences.

    Nabendu Paul is pursuing his PhD (2017- present) from Department of Chemical Engineering at Indian Institute of Technology Guwahati. He completed both his Masters and Bachelor of Technology in Chemical Engineering from National Institute of Technology, Agartala in 2015 and 2013, respectively. His work of interest is in the experimental and molecular modeling studies on the extraction and recovery of pharmaceuticals and biomolecules from aqueous environment using deep eutectic solvents.

    Tamal Banerjee is currently a Professor at Department of Chemical Engineering, Indian Institiute of Technology Guwahati since 2017. His group uses both Quantum Chemical and Molecular Dynamics methods to predict thermodynamic and transport properties of IL and DES. His interests lie in the COSMO based methods and Molecular Modelling Techniques which includes both classical MD and Reactive Force Field simulations (ReaxFF).Application area includes both renewable (alcohols) and non-renewable (coal and chemical hydrides) energy sources. He has also authored two books (CRC and Elsevier) and over 130 publications. His group has till date contributed around 900 data points related to the thermodynamic Data Points for IL and DES mixture and is now available in NIST. Overall he has guided 15 PhD and 22 Masters students where most of them are involved in the application of green solvents to energy and environmental domain. He is currently the Fellow of both Royal Society of Chemistry and Indian Chemical Society. He also serves in the Editorial Board of Fluid Phase Equilibria.