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Author : Filipa M. Maia
Publisher :
ISBN 13 : 9789535109372
Total Pages : pages
Book Rating : 4.1/5 (93 download)
Download or read book Modeling of Ionic Liquid Systems: Phase Equilibria and Physical Properties written by Filipa M. Maia and published by . This book was released on 2013 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : Jun-ichi Kadokawa
Publisher : IntechOpen
ISBN 13 : 9789535109372
Total Pages : 708 pages
Book Rating : 4.1/5 (93 download)
Download or read book Ionic Liquids written by Jun-ichi Kadokawa and published by IntechOpen. This book was released on 2013-01-23 with total page 708 pages. Available in PDF, EPUB and Kindle. Book excerpt: Concerns with ionic liquids are one of the most interesting and rapidly developing areas in modern physical chemistry, materials science, technologies, and engineering. Increasing attention has also been paid to the use of ionic liquids in the research fields of biological aspects and natural resources. This book provides the forum for dissemination and exchange of up-to-date scientific information on theoretical, generic, and applied areas of ionic liquids. It, therefore, tends to review recent progresses in ionic liquid research on fundamental properties, solvents and catalysts in organic reactions, biological applications, providing energies and fuels, biomass conversions, functional materials, and other applications. I trust that this book will provide an active source of information for research in ionic liquid science and engineering.
Author : Anand Bharti
Publisher : CRC Press
ISBN 13 : 1498769497
Total Pages : 222 pages
Book Rating : 4.4/5 (987 download)
Download or read book Phase Equilibria in Ionic Liquid Facilitated Liquid-Liquid Extractions written by Anand Bharti and published by CRC Press. This book was released on 2017-03-31 with total page 222 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book provides a comprehensive overview of ionic liquid based separation techniques. The glimpse of thermodynamic predictive models along with global optimization techniques will help readers understand the separation techniques at molecular and macroscopic levels. Experimental and characterization techniques are coupled with model based predictions so as to provide multicomponent data for the scientific community. The models will focus more on the a-priori based predictions which gives higher emphasis on hydrogen-bonded systems. Particle Swarm Optimization (PSO) technique will also eventually help the readers to apply optimization technique to an extraction process. The overriding goal of this work is to provide pathways for leading engineers and researchers toward a clear understanding and firm grasp of the phase equilibria of Ionic Liquid systems.
Author : Esteban Brignole
Publisher : Elsevier Inc. Chapters
ISBN 13 : 0128082585
Total Pages : 50 pages
Book Rating : 4.1/5 (28 download)
Download or read book Phase Equilibrium Engineering written by Esteban Brignole and published by Elsevier Inc. Chapters. This book was released on 2013-04-02 with total page 50 pages. Available in PDF, EPUB and Kindle. Book excerpt: In previous chapters, we have seen the fundamental criteria for phase equilibria and how the phenomenological phase behavior and separation technology of real mixtures are determined by their constituent molecular interactions. Our purpose in this chapter is to present the properties of fluids and the models for the prediction of thermodynamic properties and phase equilibria. These models are classified as predictive models using only pure component properties and semiempirical models based on a molecular thermodynamic approach. Finally, the chapter highlights the importance of the class of mixture and molecular interactions of its components in the selection of thermodynamic models for phase equilibrium calculations.
Author : Jun-ichi Kadokawa
Publisher : BoD – Books on Demand
ISBN 13 : 9535109375
Total Pages : 710 pages
Book Rating : 4.5/5 (351 download)
Download or read book Ionic Liquids written by Jun-ichi Kadokawa and published by BoD – Books on Demand. This book was released on 2013-01-23 with total page 710 pages. Available in PDF, EPUB and Kindle. Book excerpt: Concerns with ionic liquids are one of the most interesting and rapidly developing areas in modern physical chemistry, materials science, technologies, and engineering. Increasing attention has also been paid to the use of ionic liquids in the research fields of biological aspects and natural resources. This book provides the forum for dissemination and exchange of up-to-date scientific information on theoretical, generic, and applied areas of ionic liquids. It, therefore, tends to review recent progresses in ionic liquid research on fundamental properties, solvents and catalysts in organic reactions, biological applications, providing energies and fuels, biomass conversions, functional materials, and other applications. I trust that this book will provide an active source of information for research in ionic liquid science and engineering.
Author : Himanshu Goel
Publisher :
ISBN 13 :
Total Pages : 177 pages
Book Rating : 4.:/5 (15 download)
Download or read book Modeling Phase and Sorption Equilibria Using First Principles Simulations written by Himanshu Goel and published by . This book was released on 2018 with total page 177 pages. Available in PDF, EPUB and Kindle. Book excerpt: To capture the underlying chemistry and physics of a system on electronic structure platform, it is necessary to accurately describe the intermolecular interactions such as repulsion, polarization, hydrogen bonding, and van der Waals interactions. Among these interactions, van der Waals (dispersion) interactions are weak in nature as compare to covalent bonds and hydrogen bonding, but it is physically and chemically very important in accurately predicting condensed phase properties such as vapor liquid equilibria(VLE). This presents a significant challenge in modeling VLE using a first principles approach. However, recent developments in dispersion corrected (DFT-D3) and nonlocal density functionals can model dispersion interactions with reasonable accuracy. Here, we will present some of the results that quantify the efficacy of recent density functionals in predicting phase equilibria of molecular systems via first principle Monte Carlo (FPMC) simulations. Our aim is to assess the performance of several density functional by determining VLE, critical properties, dimer potential energy curves, vibrational spectra, and structural properties. The functional used in our study includes PBE-D3, BLYP-D3, rVV10, PBE0-D3, and M062X-D3. In addition, we have used the second order Møller-Plesset perturbation theory (MP2) method for computing the density of argon at a single temperature. The organic compounds considered for this study involves argon, CO2, SO2, and various hydroflurocarbons (R14, R134a, CF3H, CF2H2, CFH3) molecules. Additionally, the development of new materials, ionic liquids, and modification of industrial processes are an ongoing effort by researchers to efficiently capture acidic gases. Our ability to model these sorption processes using a first principles approach can have a significant impact in speeding up the discovery process. In our work, we have predicted CO2 solubility in triethyl(butyl)phosphonium ionic liquid via FPMC simulations. Our results reveal the infrared spectra, structural and transport properties for pure ionic liquid and its mixture with CO2 through ab initio molecular dynamics simulations.
Author : Arthur D. Pelton
Publisher : Academic Press
ISBN 13 : 0128016698
Total Pages : 404 pages
Book Rating : 4.1/5 (28 download)
Download or read book Phase Diagrams and Thermodynamic Modeling of Solutions written by Arthur D. Pelton and published by Academic Press. This book was released on 2018-09-19 with total page 404 pages. Available in PDF, EPUB and Kindle. Book excerpt: Phase Diagrams and Thermodynamic Modeling of Solutions provides readers with an understanding of thermodynamics and phase equilibria that is required to make full and efficient use of these tools. The book systematically discusses phase diagrams of all types, the thermodynamics behind them, their calculations from thermodynamic databases, and the structural models of solutions used in the development of these databases. Featuring examples from a wide range of systems including metals, salts, ceramics, refractories, and concentrated aqueous solutions, Phase Diagrams and Thermodynamic Modeling of Solutions is a vital resource for researchers and developers in materials science, metallurgy, combustion and energy, corrosion engineering, environmental engineering, geology, glass technology, nuclear engineering, and other fields of inorganic chemical and materials science and engineering. Additionally, experts involved in developing thermodynamic databases will find a comprehensive reference text of current solution models. Presents a rigorous and complete development of thermodynamics for readers who already have a basic understanding of chemical thermodynamics Provides an in-depth understanding of phase equilibria Includes information that can be used as a text for graduate courses on thermodynamics and phase diagrams, or on solution modeling Covers several types of phase diagrams (paraequilibrium, solidus projections, first-melting projections, Scheil diagrams, enthalpy diagrams), and more
Author :
Publisher :
ISBN 13 :
Total Pages : 37 pages
Book Rating : 4.:/5 (227 download)
Download or read book Determination of Physical Properties of Energetic Ionic Liquids Using Molecular Simulations written by and published by . This book was released on 2006 with total page 37 pages. Available in PDF, EPUB and Kindle. Book excerpt: Research results for AFOSR grant F49620-03-1-0212 for the period 1 April, 2003 to 31 December, 2006 is described. The objectives of this research were to develop and validate classical force fields for different model compounds representative of a range of ionic liquids; compute a wide range of physical properties for these model compounds; obtain molecular-insight into how property variations are related to structure; and develop new simulation tools to accurately compute melting points and gas solubilities in ionic liquids. All of these objectives were achieved. Force fields for a range of imidazolium- pyridinium- and triazolium-based ionic liquids were developed and published. Properties including densities, heat capacities, cohesive energy densities, enthalpies of vaporization, and diffusion coefficients and gas solubilities were computed. Liquid structure and these properties were relates to molecular interactions identified in the simulations. A new rigorous melting point prediction simulation method was developed and applied to teat systems including NaCI, benzene and triazole. It is currently being applied to ionic liquid systems.- A new semi-grand ensemble simulation method for predicting liquid-liquid equilibrium and vapor-liquid equilibrium was developed and published.
Author : Suojiang Zhang
Publisher : Springer Nature
ISBN 13 : 9813342218
Total Pages : 1391 pages
Book Rating : 4.8/5 (133 download)
Download or read book Encyclopedia of Ionic Liquids written by Suojiang Zhang and published by Springer Nature. This book was released on 2023-02-03 with total page 1391 pages. Available in PDF, EPUB and Kindle. Book excerpt: The encyclopedia consists 13 subareas as follows: 1: Synthesis and Characterisation of Ionic Liquids (Section Editors: Prof. Fu-Wei Li and Prof. Zhen Li) 2: Physicochemical Properties of Ionic Liquids (Section Editors: Asso. Prof. Qing Zhou, Prof. Xingmei Lu and Prof. Xiaoyan Ji) 3: Computational and Theoretical Modeling of Ionic Liquids (Section Editors: Prof. Guang Feng and Prof. Peter T. Cummings) 4: Toxicology and Biodegradation of Ionic Liquids (Section Editors: Prof. Chunxi Li and Prof. Stefan Stolte) 5: Ionic Liquids in Electrochemistry (Section Editors: Prof. Yingying Lu, Prof. Houlong Zhuang and Prof. Chuan Zhao) 6. Ionic Liquids in Organic Reaction (Section Editors: Prof. Liang-Nian He and Prof. Bhalchandra M. Bhanage) 7. Ionic Liquids in Separation (Section Editors: Prof. Huabin Xing) 8. Ionic Liquids in Biomass and Biomolecules (Section Editors: Prof. Toshiyuki Itoh and Prof. Jian Sun) 9. Ionic Liquids in Materials Science (Section Editors: Prof. Sheng Dai and Prof. Tao Wang) 10. Ionic Liquids in Polymer Science (Section Editors: Asso. Prof. Jinming Zhang and Prof. Jun Zhang) 11. Ionic Liquids in Environmental Science (Section Editors: Prof. Tiancheng Mu, Prof. Arunprakash T. Karunanithi and Prof. Yingxiong Wang) 12. Ionic Liquids in Green Chemistry (Section Editors: Prof. Buxing Han and Prof. Peter Licence) 13. Emerging Applications of Ionic Liquids (Pharmacology, Food Science, Agriculture, Nuclear Science Technology, Optics) (Section Editors: Prof. Zhonghao Li and Prof. Maya Guncheva) This encyclopedia is systematic and comprehensive, with detailed descriptions about theory, technology, and industrial applications. This encyclopedia is valuable for students, researchers and industrial players, giving them a quick understanding and overview of ionic liquids in various aspects.
Download or read book Modeling Phase and Sorption Equilibria Using First Principles Simulations written by and published by . This book was released on 2018 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: To capture the underlying chemistry and physics of a system on electronic structure platform, it is necessary to accurately describe the intermolecular interactions such as repulsion, polarization, hydrogen bonding, and van der Waals interactions. Among these interactions, van der Waals (dispersion) interactions are weak in nature as compare to covalent bonds and hydrogen bonding, but it is physically and chemically very important in accurately predicting condensed phase properties such as Vapor liquid equilibria. This presents a significant challenge in modeling VLE using a first principles approach. However, recent developments in dispersion corrected (DFT-D3) and nonlocal density functionals can model dispersion interactions with reasonable accuracy. Here, we will present some of results that quantify efficacy of recent density functionals in predicting phase equilibria of molecular systems via first principle Monte Carlo (FPMC) simulations. Our aim is to assess the performance of several density functional by determining VLE, critical properties, dimer potential energy curves, vibrational spectra, and structural properties. The functional used in our study includes PBE-D3, BLYP-D3, rVV10, PBE0- D3, and M062X-D3. In addition, we have used the second order Møller-Plesset perturbation theory (MP2) method for computing density of argon at single temperature. The organic compounds considered for this study involves argon, CO2, SO2, and various hydroflurocarbons (R14, R134a, CF3H, CF2H2, CFH3) molecules. Additionally, the development of new materials, ionic liquids, and modification of industrial processes are an ongoing effort by researchers to efficiently capture acidic gases. Our ability to model these sorption processes using a first principles approach can have significant impact in speeding up the discovery process. In our work, we have predicted CO2 solubility in triethyl(but
Author : Marcelle Gaune-Escard
Publisher : John Wiley & Sons
ISBN 13 : 0470947764
Total Pages : 466 pages
Book Rating : 4.4/5 (79 download)
Download or read book Molten Salts and Ionic Liquids written by Marcelle Gaune-Escard and published by John Wiley & Sons. This book was released on 2012-07-06 with total page 466 pages. Available in PDF, EPUB and Kindle. Book excerpt: For many years, the related fields of molten salts and ionic liquids have drifted apart, to their mutual detriment. Both molten salts and ionic liquids are liquid salts containing only ions - all that is different is the temperature! Both fields involve the study of Coulombic fluids for academic and industrial purposes; both employ the same principles; both require skilled practitioners; both speak the same language; all then that is truly different is their semantics, and how superficial is that? The editors of this book, recognising that there was so much knowledge, both empirical and theoretical, which can be passed from the molten salt community to the ionic liquid community, and vice versa, organised a landmark meeting in Tunisia, designed to bridge the gap and heal the rift. Leaders from both communities met for a week for a mutual exchange, with a high tutorial content intermixed with cutting edge findings. This volume is a condensate of the principal offerings of that week, and emphasises the success which was achieved. Indeed, four future biannual meetings, under the title of “EUCHEM Conferences on Molten Salts and Ionic Liquids”, have now been planned as a direct result of this meeting of minds. Topics discussed in this volume include structure, dynamics, electrochemistry, interfacial and thermodynamic properties, spectroscopy, synthesis, and theoretical studies. Experimental and theoretical methods for investigating these data are elaborated, as are techniques for data collection and analysis. This book represents the first serious discussion on the transfer of these methods and techniques between the differing temperature regimes, and is a major contribution to the future of both fields.
Author : Ulrich K Deiters
Publisher : Elsevier
ISBN 13 : 044313281X
Total Pages : 476 pages
Book Rating : 4.4/5 (431 download)
Download or read book High-Pressure Fluid Phase Equilibria written by Ulrich K Deiters and published by Elsevier. This book was released on 2023-12-01 with total page 476 pages. Available in PDF, EPUB and Kindle. Book excerpt: High pressures play a more and more important role in modern technology. Examples are the supercritical fluid extraction of medical drugs and dyes from biological material, the handling of compressed or liquefied gases (including natural gas or hydrogen), the operation of modern thermal power plants, or various technical processes for controlled particle formation. High-Pressure Fluid Phase Equilibria, Second Edition enables understanding of the complicated phase behaviour that fluid or fluid mixtures (liquids, gases, or supercritical phases) can exhibit at elevated pressures. The underlying thermodynamic equations are explained, and robust algorithms for the computation of such equilibria (including solid–fluid equilibria) are proposed. Since the publication of the first edition of this book there have been many new developments, for instance differential equation methods for the computation of phase equilibria, accurate numerical differentiation, high-precision equations of state (e.g., the GERG model). Moreover, more detail and explanation has been added on important topics that were only briefly examined in the original book to better assist the reader, such as expansion processes and chemical reactions). The book remains invaluable as a single resource for grasping the intricacies of fluid phase behaviour. It enables readers to write or improve their own computer programs for the calculation of phase equilibria. It will appeal to graduate students of chemical engineering and university research staff involved in chemical engineering of supercritical fluids or the physical chemistry of fluids; the book can also serve as the basis of lectures or advanced students' seminars. - Comprehensively presents the complex world of phase equilibria (binary and ternary) and the various methods for computing phase equilibria, whilst carefully considering the relevant pressure and temperature ranges - Introduces phase diagram classes, how to recognize them, and how to identify their characteristic features - Presents rational nomenclature of binary fluid phase diagrams - Includes problems and solutions for self-testing, exercises, or seminarsNew to this Edition: - Presentation of the phase equilibria models is extended and expanded - There are now more descriptions on more equations of state, especially the PCSAFT EoS - Features new chapter on nonisothermal applications and chemically reactive systems and extensive updates and additions to all existing chapters
Author : Mark Allen Bogard
Publisher :
ISBN 13 :
Total Pages : 358 pages
Book Rating : 4.:/5 (159 download)
Download or read book Thermodynamic Modeling of Phase Equilibria in Ionic Surfactant-water Systems written by Mark Allen Bogard and published by . This book was released on 1986 with total page 358 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : Suojiang Zhang
Publisher : Springer
ISBN 13 : 3642386199
Total Pages : 201 pages
Book Rating : 4.6/5 (423 download)
Download or read book Structures and Interactions of Ionic Liquids written by Suojiang Zhang and published by Springer. This book was released on 2013-12-20 with total page 201 pages. Available in PDF, EPUB and Kindle. Book excerpt: Structures, Bonding and Hydrogen Bonds, by Kun Dong, Qian Wang, Xingmei Lu, Suojiang Zhang Aggregation in System of Ionic Liquids, by Jianji Wang, Huiyong Wang Dissolution of Biomass Using Ionic Liquids, by Hui Wang, Gabriela Gurau, Robin D. Rogers Effect of the Structures of Ionic Liquids on Their Physical-Chemical Properties, by Yu-Feng Hu, Xiao-Ming Peng Microstructure study of Ionic liquids by spectroscopy, by Haoran Li Structures and Thermodynamic Properties of Ionic Liquids, by Tiancheng Mu, Buxing Han
Author : Till Cremer
Publisher : Springer Science & Business Media
ISBN 13 : 3319003801
Total Pages : 179 pages
Book Rating : 4.3/5 (19 download)
Download or read book Ionic Liquid Bulk and Interface Properties written by Till Cremer and published by Springer Science & Business Media. This book was released on 2013-06-17 with total page 179 pages. Available in PDF, EPUB and Kindle. Book excerpt: In this thesis, Till Cremer investigates the bulk properties of ionic liquids (IL), the IL/vacuum interface and the IL/solid interface. For these studies the author primarily uses angle-resolved X-ray photoelectron spectroscopy under ultrahigh vacuum conditions. ILs represent a class of materials with unique physico-chemical properties. Many applications take advantage of the extremely low vapor pressure of aprotic ILs to fabricate permanent, non-volatile liquid coatings on solid materials. The author focuses on issues related to thin IL coatings, in particular concerning new catalytic concepts such as the supported ionic liquid phase (SILP) and solid catalyst with ionic liquid layer (SCILL) systems. Till Cremer presents a number of fundamental contributions to the new field of "Ionic Liquid Surface and Interface Science". Highlights are his results concerning anion/cation-interactions and the growth of ultrathin layers of ionic liquids on various substrates in the context of supported ionic liquid catalysis. His results have significantly contributed to the present level of understanding in the field and accordingly he is author and coauthor of ten publications on the topic in high-ranked journals.
Author : Esteban Alberto Brignole
Publisher : Newnes
ISBN 13 : 044459471X
Total Pages : 347 pages
Book Rating : 4.4/5 (445 download)
Download or read book Phase Equilibrium Engineering written by Esteban Alberto Brignole and published by Newnes. This book was released on 2013-04-02 with total page 347 pages. Available in PDF, EPUB and Kindle. Book excerpt: Traditionally, the teaching of phase equilibria emphasizes the relationships between the thermodynamic variables of each phase in equilibrium rather than its engineering applications. This book changes the focus from the use of thermodynamics relationships to compute phase equilibria to the design and control of the phase conditions that a process needs. Phase Equilibrium Engineering presents a systematic study and application of phase equilibrium tools to the development of chemical processes. The thermodynamic modeling of mixtures for process development, synthesis, simulation, design and optimization is analyzed. The relation between the mixture molecular properties, the selection of the thermodynamic model and the process technology that could be applied are discussed. A classification of mixtures, separation process, thermodynamic models and technologies is presented to guide the engineer in the world of separation processes. The phase condition required for a given reacting system is studied at subcritical and supercritical conditions. The four cardinal points of phase equilibrium engineering are: the chemical plant or process, the laboratory, the modeling of phase equilibria and the simulator. The harmonization of all these components to obtain a better design or operation is the ultimate goal of phase equilibrium engineering. - Methodologies are discussed using relevant industrial examples - The molecular nature and composition of the process mixture is given a key role in process decisions - Phase equilibrium diagrams are used as a drawing board for process implementation
Author : Suojiang Zhang
Publisher : Springer
ISBN 13 : 9401775737
Total Pages : 1122 pages
Book Rating : 4.4/5 (17 download)
Download or read book Physicochemical Properties of Ionic Liquid Mixtures written by Suojiang Zhang and published by Springer. This book was released on 2017-10-09 with total page 1122 pages. Available in PDF, EPUB and Kindle. Book excerpt: This handbook is a valuable resource for scientists, engineers, graduate students, managers, decision makers, and those who are interested in ionic liquids. Many industrial applications rely on the use of Ionic Liquid Mixtures, as in solar energy storage, waste recycling or batteries.Physicochemical Properties of Ionic Liquid Mixtures is a useful handbook that contains the following features: - the physicochemical properties and property models of mixtures containing ionic liquids - supplemented by a comprehensive database of properties listing ionic liquid systems collected from more than 800 dependable literature sources - over 60,000 data entries on 39 types of physicochemical properties for 1388 mixtures, including binary, ternary, quaternary and other mixtures.
