Adsorption And Diffusion Of Guest Molecules In Zeolitic Imidazolate Framework 90 By Computer Simulations
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Adsorption And Diffusion Of Guest Molecules In Zeolitic Imidazolate Framework 90 By Computer Simulations
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Author : Phuong Thuy Vo
language : en
Publisher:
Release Date : 2015
Adsorption And Diffusion Of Guest Molecules In Zeolitic Imidazolate Framework 90 By Computer Simulations written by Phuong Thuy Vo and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2015 with Computer simulation categories.
Zeolitic imidazolate framework (ZIF)-90 has interested great consideration in gas separation such as CH4/H2, CH4/CO2, CH4/N2 due to its window size that is a factor for separation process. However, there is experimental evidence from adsorption and permeation studies that CH4 can enter the ZIF-90 framework despite the fact that the critical diameter of CH4 (3.8 Å) is larger than the window size of ZIF-90 (3.5 Å) assuming a rigid framework. Therefore, adsorption and diffusion of CH4 and H2 in the ZIF-90 were investigated by Molecular Dynamics (MD) and Gibbs Ensemble Monte Carlo. Various interaction force fields have been tested and a suitable one has been studied. Results of structural and dynamical properties of CH4 and H2 in ZIF-90 are presented in this work. The flexibility has the big influence to the self-diffusion coefficient (Ds) while the good adsorption isotherm can be produced in rigid model. The preferential adsorption site found in RDFs is the organic linker in both guest molecules CH4 and H2. Furthermore, gate opening effect in ZIF-90 was not found in this work when loading CH4 and H2 molecules up to a pressure of 260 bar. The results from the mixture CH4/H2 (1:1) show a promising potential of ZIF-90 for gas separation with 4.1 separation factor.
Adsorption And Diffusion
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Author : Hellmut G. Karge
language : en
Publisher: Springer Science & Business Media
Release Date : 2008-06-17
Adsorption And Diffusion written by Hellmut G. Karge and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2008-06-17 with Science categories.
"Molecular Sieves - Science and Technology" covers, in a comprehensive manner, the science and technology of zeolites and all related microporous and mesoporous materials. The contributions are grouped together topically in such a way that each volume deals with a specific sub-field. Volume 7 treats fundamentals and analyses of adsorption and diffusion in zeolites including single-file diffusion. Various methods of measuring adsorption and diffusion are described and discussed.
Molecular Simulation Of Multicomponent Adsorption And Diffusion In Zeolites
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Author : Shaji Chempath
language : en
Publisher:
Release Date : 2004
Molecular Simulation Of Multicomponent Adsorption And Diffusion In Zeolites written by Shaji Chempath and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2004 with categories.
Adsorption and diffusion of guest molecules in zeolite channels was studied with molecular simulations. Using improved algorithms we have calculated adsorption equilibria and diffusion coefficients at conditions that could not be studied previously.
Computer Simulation Of Adsorption And Diffusion Of Hydrocarbons In Zeolites
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Author : David Dubbeldam
language : en
Publisher:
Release Date : 2005
Computer Simulation Of Adsorption And Diffusion Of Hydrocarbons In Zeolites written by David Dubbeldam and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2005 with categories.
An Experimental Study Of Structural Deformation And Gate Opening Of Zeolitic Imidazolate Framework 8 Upon Gas Sorption
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Author : G. M. Dinuka Harshana Gallaba
language : en
Publisher:
Release Date : 2020
An Experimental Study Of Structural Deformation And Gate Opening Of Zeolitic Imidazolate Framework 8 Upon Gas Sorption written by G. M. Dinuka Harshana Gallaba and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2020 with Deformations (Mechanics) categories.
Volumetric adsorption experiments were conducted over three sorbates in Zeolitic Imidazolate Framework-8 (ZIF-8). The sorption isotherms were measured at low temperatures. The study included carbon monoxide sorption in ZIF-8, xenon in ZIF-8, and methane sorption in ZIF-8. As a metal-organic framework that has been investigated thoroughly for its remarkable characteristics, ZIF-8 interactions with the above three sorbates has revealed some new features. Each of these systems offered a unique opportunity to study the physical properties of the sorbate and ZIF-8 and the thermodynamic responses of the system for its unique characteristics. The fundamental understating of sorbents-sorbate not only reveals some of the remarkable properties but also opens up new frontiers for researches in practical applications such as gas storage separation and other sorption-based fields of interest. The investigation into CO-ZIF-8 system has confirmed some of the predictions made on a similar system and analysis on the ZIF-8 structure. The measured adsorption isotherms have confirmed the existence of three pre-saturation subs steps, which were explained in terms of effects from the structural transition and polarity of the sorbate. The behavior of isosteric heat of adsorption and the equilibration time revealed a strong connection between steps in the isotherm and the structural changes of ZIF-8 due to organic linker rotation and volume expansion, also known as "Gate-Opening" in some cases. In both Xe-ZIF-8 and CH4 -ZIF-8 systems, the sorption isotherms revealed two substeps before the saturation. This is the first time such a feature was resolved experimentally in these systems although many previous studies have predicted the feature. The experimental observations on characteristics of the Xe -ZIF-8 system are also verified by computer simulations. Unlike the CO-ZIF-8 system, Xe-ZIF-8 interactions do not trigger the organic linker rotation of ZIF-8 structure, but it influenced the expansion of the ZIF-8 structure. In CH4-ZIF-8 system the isotherms' substeps were not as steep as Xe system but the loading dependence of isosteric heat of adsorption and equilibration time revealed features that are similar to CO. The lack of sorption-combined structural analysis of CH4-ZIF-8 prevent us from concluding the actual nature of the changes occurring which are related to the substeps and other thermodynamic and kinetic features. In all three systems, our measurements of the adsorption kinetics, we observed a non-monotonic behavior of the equilibration time as a function of sorbent loading. For CO the loading dependence of equilibration time exhibit peaks at loadings that correspond to the intermediate and higher loading sub-steps, and CH4 showed similar behavior at the loading corresponds to its intermediate substep region. The sharp peaks can be interpreted as packing rearrangement of adsorbed phase molecule in both cases and for CO there may be some contributions from the linker flipping and structural transition. The structural effect of kinetics is yet to be confirmed by a structural analysis for the CH4 system.
Metal Organic Framework Materials
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Author : Leonard R. MacGillivray
language : en
Publisher: John Wiley & Sons
Release Date : 2014-09-19
Metal Organic Framework Materials written by Leonard R. MacGillivray and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2014-09-19 with Science categories.
Metal-Organic Frameworks (MOFs) are crystalline compounds consisting of rigid organic molecules held together and organized by metal ions or clusters. Special interests in these materials arise from the fact that many are highly porous and can be used for storage of small molecules, for example H2 or CO2. Consequently, the materials are ideal candidates for a wide range of applications including gas storage, separation technologies and catalysis. Potential applications include the storage of hydrogen for fuel-cell cars, and the removal and storage of carbon dioxide in sustainable technical processes. MOFs offer the inorganic chemist and materials scientist a wide range of new synthetic possibilities and open the doors to new and exciting basic research. Metal-Organic Frameworks Materials provides a solid basis for the understanding of MOFs and insights into new inorganic materials structures and properties. The volume also reflects progress that has been made in recent years, presenting a wide range of new applications including state-of-the art developments in the promising technology for alternative fuels. The comprehensive volume investigates structures, symmetry, supramolecular chemistry, surface engineering, recognition, properties, and reactions. The content from this book will be added online to the Encyclopedia of Inorganic and Bioinorganic Chemistry: http://www.wileyonlinelibrary.com/ref/eibc
Adsorption And Phase Behaviour In Nanochannels And Nanotubes
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Author : Lawrence J. Dunne
language : en
Publisher: Springer Science & Business Media
Release Date : 2009-09-24
Adsorption And Phase Behaviour In Nanochannels And Nanotubes written by Lawrence J. Dunne and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2009-09-24 with Technology & Engineering categories.
Channels of nanotubular dimensions exist in a variety of materials (examples are carbon nanotubes and the nanotubular channels of zeolites and zeotypes) and show promise for numerous applications due to their unique properties. One of their most important properties is their capacity to adsorb molecules and these may exist in a variety of phases. "Adsorption and Phase Behaviour in Nanochannels and Nanotubes" provides an excellent review of recent and current work on adsorption on nanometerials. It is an impressive collection of papers dealing with the adsorption and phase behaviour in nanoporous materials from both experimental and theoretical perspectives. "Adsorption and Phase Behaviour in Nanochannels and Nanotubes" focuses on carbon nanotubes as well as zeolites and related materials.
Fabrication Of Metal Organic Framework Derived Nanomaterials And Their Electrochemical Applications
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Author : Wei Xia
language : en
Publisher: Springer
Release Date : 2018-04-03
Fabrication Of Metal Organic Framework Derived Nanomaterials And Their Electrochemical Applications written by Wei Xia and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2018-04-03 with Technology & Engineering categories.
This thesis systematically introduces readers to a new metal-organic framework approach to fabricating nanostructured materials for electrochemical applications. Based on the metal-organic framework (MOF) approach, it also demonstrates the latest ideas on how to create optimal MOF and MOF-derived nanomaterials for electrochemical reactions under controlled conditions. The thesis offers a valuable resource for researchers who want to understand electrochemical reactions at nanoscale and optimize materials from rational design to achieve enhanced electrochemical performance. It also serves as a useful reference guide to fundamental research on advanced electrochemical energy storage materials and the synthesis of nanostructured materials.
Springer Handbook Of Glass
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Author : J. David Musgraves
language : en
Publisher: Springer
Release Date : 2019-08-14
Springer Handbook Of Glass written by J. David Musgraves and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2019-08-14 with Technology & Engineering categories.
This handbook provides comprehensive treatment of the current state of glass science from the leading experts in the field. Opening with an enlightening contribution on the history of glass, the volume is then divided into eight parts. The first part covers fundamental properties, from the current understanding of the thermodynamics of the amorphous state, kinetics, and linear and nonlinear optical properties through colors, photosensitivity, and chemical durability. The second part provides dedicated chapters on each individual glass type, covering traditional systems like silicates and other oxide systems, as well as novel hybrid amorphous materials and spin glasses. The third part features detailed descriptions of modern characterization techniques for understanding this complex state of matter. The fourth part covers modeling, from first-principles calculations through molecular dynamics simulations, and statistical modeling. The fifth part presents a range of laboratory and industrial glass processing methods. The remaining parts cover a wide and representative range of applications areas from optics and photonics through environment, energy, architecture, and sensing. Written by the leading international experts in the field, the Springer Handbook of Glass represents an invaluable resource for graduate students through academic and industry researchers working in photonics, optoelectronics, materials science, energy, architecture, and more.
Chemical Thermodynamics For Industry
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Author : Trevor M Letcher
language : en
Publisher: Royal Society of Chemistry
Release Date : 2007-10-31
Chemical Thermodynamics For Industry written by Trevor M Letcher and has been published by Royal Society of Chemistry this book supported file pdf, txt, epub, kindle and other format this book has been release on 2007-10-31 with Science categories.
Chemical Thermodynamics for Industry presents the latest developments in applied thermodynamics and highlights the role of thermodynamics in the chemical industry. Written by leading experts in the field, Chemical Thermodynamics for Industry covers the latest developments in traditional areas such as calorimetry, microcalorimetry, transport properties, crystallization, adsorption, electrolyte systems and transport fuels, It highlights newly established areas such as multiphase modeling, reactive distillation, non-equilibrium thermodynamics and spectro-calorimetry. It also explores new ways of treating old technologies as well as new and potentially important areas such as ionic liquids, new materials, ab-initia quantum chemistry, nano-particles, polymer recycling, clathrates and the economic value of applied thermodynamics. This book is aimed not only at those working in a specific area of chemical thermodynamics but also at the general chemist, the prospective researcher and those involved in funding chemical research.