Theoretical and Computational Approaches to Predicting Ionic Liquid Properties Book

Theoretical and Computational Approaches to Predicting Ionic Liquid Properties


  • Author : Aswathy Joseph
  • Publisher : Elsevier
  • Release Date : 2020-11-18
  • Genre: Science
  • Pages : 290
  • ISBN 10 : 9780128202814

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Theoretical and Computational Approaches to Predicting Ionic Liquid Properties Excerpt :

Theoretical and Computational Approaches to Predicting Ionic Liquid Properties highlights new approaches to predicting and understanding ionic liquid behavior and selecting ionic liquids based on theoretical knowledge corroborated by experimental studies. Supported throughout with case studies, the book provides a comparison of the accuracy and efficiency of different theoretical approaches. Sections cover the need for integrating theoretical research with experimental data, conformations, electronic structure and non-covalent interactions, microstructures and template effects, thermodynamics and transport properties, and spectro-chemical characteristics. Catalytic and electrochemical properties are then explored, followed by interfacial properties and solvation dynamics. Structured for ease of use, and combining the research knowledge of a global team of experts in the field, this book is an indispensable tool for those involved with the research, development and application of ionic liquids across a vast range of fields. Highlights new approaches for selecting ionic liquids by combining theoretical knowledge with experimental and simulation-based observations Discusses how theoretical simulation can help in selecting specific anion-cation combinations to show enhanced properties of interest Compares the accuracy and efficiency of different theoretical approaches for predicting ionic and liquid characteristics

Sustainable Carbon Capture Book

Sustainable Carbon Capture


  • Author : Humbul Suleman
  • Publisher : CRC Press
  • Release Date : 2022-02-17
  • Genre: Science
  • Pages : 382
  • ISBN 10 : 9781000537444

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Sustainable Carbon Capture Excerpt :

A comprehensive resource on different aspects of sustainable carbon capture technologies including recent process developments, environmentally friendly methods, and roadmaps for implementations. It discusses also the socio-economic and policy aspects of carbon capture and the challenges, opportunities, and incentives for change with a focus on industry, policy, and governmental sector. Through applications in various fields of environmental health, and four selected case studies from four different practical regimes of carbon capture, the book provides guidelines for sustainable and responsible carbon capture and addresses current and future global energy, environment, and climate concerns.

Polymers and Additives in Extreme Environments Book

Polymers and Additives in Extreme Environments


  • Author : Johannes Karl Fink
  • Publisher : John Wiley & Sons
  • Release Date : 2021-09-08
  • Genre: Technology & Engineering
  • Pages : 530
  • ISBN 10 : 9781119851370

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Polymers and Additives in Extreme Environments Excerpt :

POLYMERS AND ADDITVES IN EXTREME ENVIRONMENTS Uniquely catalogs polymers and additives for uses in extreme applications such as in high or low pressure, high or low temperature, deep water and other special applications. The book includes chapters on aqueous environments including polymeric membranes for water purification and wastewater treatment; extreme pressure environments such as oils and lubricants for combustion engines as well as materials used for deep drilling such as surfactants, scale inhibitors, foaming agents, defoamers, propellants, fracturing fluids; extreme temperatures is subdivided in high and low temperature applications including gasketing materials, fuel tank sealants, expulsion bladders, fuel cell materials, and on the other hand, cold weather articles and thermoregulatory textiles; electrical applications include solar cell devices, triboelectric generators, fuel cell applications, electrochromic materials and batteries; medical applications include polymers for contact lenses, materials for tissue engineering, sophisticated drug delivery systems; aerospace applications include outer space applications such as low temperature and pressure, also cosmic rays, outgassing, and atomic erosion, as well as materials for electrostactic dissipative coatings and space suits; a final chapter detailing materials that are used in other extreme environments, such as adhesives, and polymeric concrete materials. Audience Materials and polymer scientists working in manufacturing and plastics, civil and mechanical engineers in various industries such as automotive, aircraft, space, marine and shipping, electronics, construction, electrical, etc. will find this book essential. The book will also serve the needs of engineers and specialists who have only a passing contact with polymers and additives in industrial setting need to know more.

Molecular Basics of Liquids and Liquid Based Materials Book

Molecular Basics of Liquids and Liquid Based Materials


  • Author : Katsura Nishiyama
  • Publisher : Springer Nature
  • Release Date : 2022-01-03
  • Genre: Science
  • Pages : 473
  • ISBN 10 : 9789811653957

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Molecular Basics of Liquids and Liquid Based Materials Excerpt :

This book sheds light on the molecular aspects of liquids and liquid-based materials such as organic or inorganic liquids, ionic liquids, proteins, biomaterials, and soft materials including gels. The reader discovers how the molecular basics of such systems are connected with their properties, dynamics, and functions. Once the use and application of liquids and liquid-based materials are understood, the book becomes a source of the latest, detailed knowledge of their structures, dynamics, and functions emerging from molecularity. The systems discussed in the book have structural dimensions varying from nanometers to millimeters, thus the precise estimation of structures and dynamics from experimental, theoretical, and simulation methods is of crucial importance. Outlines of the practical knowledge needed in research and development are helpfully included in the book.

The Properties of Energetic Materials Book

The Properties of Energetic Materials


  • Author : Mohammad Hossein Keshavarz
  • Publisher : Walter de Gruyter GmbH & Co KG
  • Release Date : 2021-10-25
  • Genre: Science
  • Pages : 284
  • ISBN 10 : 9783110740240

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The Properties of Energetic Materials Excerpt :

For a chemist who is concerned with the synthesis of new energetic compounds, it is essential to be able to assess physical and thermodynamic properties, as well as the sensitivity, of possible new energetic compounds before synthesis is attempted. Various approaches have been developed to predict important aspects of the physical and thermodynamic properties of energetic materials including (but not limited to): crystal density, heat of formation, melting point, enthalpy of fusion and enthalpy of sublimation of an organic energetic compound. Since an organic energetic material consists of metastable molecules capable of undergoing very rapid and highly exothermic reactions, many methods have been developed to estimate the sensitivity of an energetic compound with respect to detonationcausing external stimuli such as heat, friction, impact, shock and electrostatic discharge. This book introduces these methods and demonstrates those methods which can be easily applied.

Nanotechnology Based Industrial Applications of Ionic Liquids Book

Nanotechnology Based Industrial Applications of Ionic Liquids


  • Author : Inamuddin
  • Publisher : Springer Nature
  • Release Date : 2020-09-03
  • Genre: Science
  • Pages : 400
  • ISBN 10 : 9783030449957

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Nanotechnology Based Industrial Applications of Ionic Liquids Excerpt :

Numerous solvents used in chemical processes have poisonous and unsafe properties that pose significant ecological concerns ranging from atmospheric emissions to the contamination of water effluents. To combat these ecological threats, over the course of the past two decades, the field of green chemistry has grown to develop more natural reaction processes and techniques involving the use of nonconventional solvents to diminish waste solvent production and thus decrease negative impact on the environment. Ionic liquids in particular are more environmentally friendly substitutes to conventional solvents, and as such, have seen more widespread use in the past decade. They have been used in such processes as extraction, separation, purification of organic, inorganic, and bioinorganic compounds, reaction media in biochemical and chemical catalysis, green organic and drug synthesis, among other industrial applications. Thus, in proving themselves a suitable greener media for economic viability in chemical processes, ionic liquids are leading to more sustainable development. This edition explores the application of ionic liquids as a green solvent. It contains a state-of-the-art overview on ionic liquids as green solvents for chemical processes and techniques, as well as some of their useful industrial applications.

Fundamentals of Ionic Liquids Book

Fundamentals of Ionic Liquids


  • Author : Douglas R. MacFarlane
  • Publisher : John Wiley & Sons
  • Release Date : 2017-12-04
  • Genre: Science
  • Pages : 275
  • ISBN 10 : 9783527339990

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Fundamentals of Ionic Liquids Excerpt :

Written by experts who have been part of this field since its beginnings in both research and academia, this textbook introduces readers to this evolving topic and the broad range of applications that are being explored. The book begins by examining what it is that defines ionic liquids and what sets them apart from other materials. Chapters describe the various types of ionic liquids and the different techniques used to synthesize them, as well as their properties and some of the methods used in their measurement. Further chapters delve into synthetic and electrochemical applications and their broad use as "Green" solvents. Final chapters examine important applications in a wide variety of contexts, including such devices as solar cells and batteries, electrochemistry, and biotechnology. The result is a must-have resource for any researcher beginning to work in this growing field, including senior undergraduates and postgraduates.

Annual Reports in Computational Chemistry Book

Annual Reports in Computational Chemistry


  • Author : David A. Dixon
  • Publisher : Elsevier
  • Release Date : 2018-10-04
  • Genre: Science
  • Pages : 134
  • ISBN 10 : 9780444641458

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Annual Reports in Computational Chemistry Excerpt :

Annual Reports in Computational Chemistry, Volume 14, provides timely and critical reviews of important topics in computational chemistry. Topics covered in this series include quantum chemistry, molecular mechanics, force fields, chemical education, and applications in academic and industrial settings. Focusing on the most recent literature and advances in the field, each article covers a specific topic of importance to computational chemists. Includes timely discussions on quantum chemistry and molecular mechanics Covers force fields, chemical education, and more Presents the latest in chemical education and applications in both academic and industrial settings

Ionic Liquids Book

Ionic Liquids


  • Author : Alexander Kokorin
  • Publisher : BoD – Books on Demand
  • Release Date : 2011-02-28
  • Genre: Science
  • Pages : 752
  • ISBN 10 : 9789533073491

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Ionic Liquids Excerpt :

Ionic Liquids (ILs) are one of the most interesting and rapidly developing areas of modern physical chemistry, technologies and engineering. This book, consisting of 29 chapters gathered in 4 sections, reviews in detail and compiles information about some important physical-chemical properties of ILs and new practical approaches. This is the first book of a series of forthcoming publications on this field by this publisher. The first volume covers some aspects of synthesis, isolation, production, modification, the analysis methods and modeling to reveal the structures and properties of some room temperature ILs, as well as their new possible applications. The book will be of help to chemists, physicists, biologists, technologists and other experts in a variety of disciplines, both academic and industrial, as well as to students and PhD students. It may help to promote the progress in ILs development also.

Advanced Applications of Ionic Liquids Book

Advanced Applications of Ionic Liquids


  • Author : Jamal Akhter Siddique
  • Publisher : Elsevier
  • Release Date : 2022-11-15
  • Genre: Science
  • Pages : 569
  • ISBN 10 : 9780323984003

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Advanced Applications of Ionic Liquids Excerpt :

Advanced Applications of Ionic Liquids discusses the intersection of nanotechnology with ionic liquids (ILs) and materials, along with opportunities for advanced engineering applications in various research fields. Novel materials at nano scales with ILs creates an upsurge in the thermal and electrochemical constancy of the nano scale particles, making them ideal for industrial applications. The implementation of ILs at nano scale includes an interaction of constituents, which is beneficial for electron transfer reactions. These new composites can be implemented as sensors, electronics, catalysts and photonics. Including ILs in polymer composites enhance electrochemical consistency, govern particle size, upsurge conductivity, reduce toxicity, and more. This book is a comprehensive reference for researchers working with IL based technologies for environmental and energy applications. Covers all industrial aspects and advanced applications of ionic liquids (ILs) Discusses the advanced applications of ILs across multiple fields, including industrial chemistry and chemical engineering Includes a discussion of the use of ionic liquids in functional polymers, with applications for catalysis, energy conservation, sensors, and more

Ionic Liquids Book

Ionic Liquids


  • Author : Scott Handy
  • Publisher : BoD – Books on Demand
  • Release Date : 2017-02-22
  • Genre: Science
  • Pages : 608
  • ISBN 10 : 9789535129011

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Ionic Liquids Excerpt :

Ionic liquids, including the newer subcategory of deep eutectic solvents, continue to attract a great deal of research attention in an even increasing number of areas, including traditional areas such as synthesis (organic and materials), electrochemistry, and physical property studies and predictions, as well as less obvious areas such as lubrication and enzymatic transformations. In this volume, recent advances in a number of these different areas are reported and reviewed, thus granting some appreciation for the future that ionic liquid research holds and affording inspiration for those who have not previously considered the application of ionic liquids in their area of interest.

Ionic Liquids Book

Ionic Liquids


  • Author : Alexander Kokorin
  • Publisher : IntechOpen
  • Release Date : 2011-02-28
  • Genre: Science
  • Pages : 750
  • ISBN 10 : 9533073497

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Ionic Liquids Excerpt :

Ionic Liquids (ILs) are one of the most interesting and rapidly developing areas of modern physical chemistry, technologies and engineering. This book, consisting of 29 chapters gathered in 4 sections, reviews in detail and compiles information about some important physical-chemical properties of ILs and new practical approaches. This is the first book of a series of forthcoming publications on this field by this publisher. The first volume covers some aspects of synthesis, isolation, production, modification, the analysis methods and modeling to reveal the structures and properties of some room temperature ILs, as well as their new possible applications. The book will be of help to chemists, physicists, biologists, technologists and other experts in a variety of disciplines, both academic and industrial, as well as to students and PhD students. It may help to promote the progress in ILs development also.

Structural Analysis using Computational Chemistry Book

Structural Analysis using Computational Chemistry


  • Author : Norma Aurea Rangel-Vázquez
  • Publisher : River Publishers
  • Release Date : 2016-09-30
  • Genre: Science
  • Pages : 184
  • ISBN 10 : 9788793379855

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Structural Analysis using Computational Chemistry Excerpt :

Computational chemistry is a science that allows researchers to study, characterize and predict the structure and stability of chemical systems. In other words: studying energy differences between different states to explain spectroscopic properties and reaction mechanisms at the atomic level. This field is gaining in relevance and strength due to field applications from chemical engineering, electrical engineering, electronics, biomedicine, biology, materials science, to name but a few. Structural Analysis using Computational Chemistry arises from the need to present the progress of computational chemistry in various application areas. Technical topics discussed in the book include: Quantum mechanics and structural molecular study (AM1)Application of quantum models in molecular analysisMolecular analysis of insulin through controlled adsorption in hydrogels based on chitosanAnalysis and molecular characterization of organic materials for application in solar cellsDetermination of thermodynamic properties of ionic liquids through molecular simulation

Ionic Liquids UnCOILed Book

Ionic Liquids UnCOILed


  • Author : Kenneth R. Seddon
  • Publisher : John Wiley & Sons
  • Release Date : 2012-10-26
  • Genre: Science
  • Pages : 438
  • ISBN 10 : 9781118435007

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Ionic Liquids UnCOILed Excerpt :

Ionic Liquids UnCOILed presents decisively important reviews on new processes and recent developments in ionic liquid technology with an emphasis on commercial applications in which ionic liquids are replacing, or may replace, processes currently using conventional solvents. Ranging from applied to theoretical, synthetic to analytical, and biotechnological to electrochemical, the book features eleven chapters written by an international group of key academic and industrial chemists, exercising the judicious evaluation which they are uniquely qualified to do. This book is a must for R&D chemists in industrial, governmental and academic laboratories, and for commercial developers of environmentally-friendly, sustainable processes.

Molecular Modeling of the Sensitivities of Energetic Materials Book

Molecular Modeling of the Sensitivities of Energetic Materials


  • Author : Didier Mathieu
  • Publisher : Elsevier
  • Release Date : 2022-04-01
  • Genre: Science
  • Pages : 486
  • ISBN 10 : 9780128231104

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Molecular Modeling of the Sensitivities of Energetic Materials Excerpt :

The strict safety requirements associated with experimental studies of energetic materials warrant a computer-aided approach for the investigation and design of safe and powerful explosives or propellants. Models must therefore be developed to allow evaluation of significant properties from the structure of constitutive molecules. Much recent effort has been put into modeling sensitivities, with most work focusing on impact sensitivity, leading to a lot of experimental data in this area. Modern machine learning techniques, new physics-based models, and new reactive molecular dynamics and multiscale simulation methods have subsequently led to quantitative procedures applicable to large datasets and yielded valuable insight into the underlying initiation mechanisms. Molecular Modeling of the Sensitivities of Energetic Materials highlights these latest developments. Beginning with an introduction to experimental aspects in Part I, Parts II and III then explore relationships between sensitivity, molecular structure, and crystal structure, before going on to discuss insights from numerical simulations in Part IV. Part V then highlights applications of these approaches to the design of new materials. Providing practical guidelines for implementing predictive models and their application to the search for new compounds, Molecular Modeling of the Sensitivities of Energetic Materials is an authoritative guide to this exciting field of research. Highlights a range of approaches for computational simulation and the importance of combining these to accurately understand or estimate different parameters Provides an overview of experimental findings and knowledge in a quick, accessible format Presents guidelines to implement sensitivity models using open-source python-related software, supporting easy implementation of flexible models, and allowing fast assessment of hypotheses