Nabendu Paul

This book provides an in-depth exploration of the dynamic field of computational chemistry. Spanning seven meticulously crafted chapters, it begins by laying a solid foundation in quantum chemistry and electronic structure theory, introducing essential tools and software that underpin computational chemistry calculations. The journey continues with a comprehensive examination of transition state analysis for interpreting reaction mechanisms, followed by an insightful discussion on modern solvation studies using QM/MM techniques and the practical implementation of hybrid models. This book concludes with an engaging dive into molecular dynamics simulations, enriched by real-world case studies utilizing NAMD and VMD to illustrate the complex behavior of molecular systems. Key features: Focuses on quantum chemical calculations performed for beginners Reviews the use of atomistic molecular dynamic simulations for various systems Presents detailed analysis of calculations and result analysis on real systems Includes usage of widely accepted software packages such as Gaussian and NAMD Explores basic parameters associated with designing a chemical system This book is aimed at researchers and senior undergraduate students in chemical engineering, chemistry, and materials sciences.

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 extractionEutectic behavior with respect to hydrocarbon and aqueous solutionsMD insights on extraction using DESsPossible industrial applicability of potential DESsResults from Gaussian, NAMD, and PACKMOL software packagesThis book is aimed at researchers and graduate students working in the field of fuels and petrochemicals, separation science, chromatography, and chemical processing and design.

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 extractionEutectic behavior with respect to hydrocarbon and aqueous solutionsMD insights on extraction using DESsPossible industrial applicability of potential DESsResults from Gaussian, NAMD, and PACKMOL software packagesThis book is aimed at researchers and graduate students working in the field of fuels and petrochemicals, separation science, chromatography, and chemical processing and design.