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Author: Mithun Ramdas Kamat Publisher: ISBN: Category : Languages : en Pages :
Book Description
Statistical mechanical analytical theories are developed to model adsorption and diffusion of single component and binary fluids in crystalline nanoporous materials. The theory provides insight into the molecular level mechanisms governing the behavior of adsorbed molecules. The theory predicts diffusivities, adsorption isotherms, and heats of adsorption as functions of temperature, pressure, and composition. Molecular dynamics simulations have identified localized adsorption sites within the adsorbent lattice. In this work, a lattice model of adsorption is developed using an extension of the Quasi-Chemical Approximation Theory. The theory demonstrates that competing entropic and energetic effects dictate the placement of molecules within the lattice sites. The lattice theory is completely general and predictive in nature, and requires very few parameters to characterize the system. A lattice model of diffusion is developed. The theory yields a self-diffusion coefficient, which is a function of (i) temperature, (ii) adsorbate density, (iii) adsorbate size, (iv) the adsorbate-adsorbate energetic interaction, and (v) the adsorbate-pore energetic interaction. The theory incorporates no fitting parameters and is generalizable to nanoporous materials with three-dimensional porous networks (e.g. Zeolite Y) and one-dimensional porous networks (e.g. AlPO4-5). The analytical theory is tested with molecular dynamics simulations. Comparisons are presented between the results predicted by the theory and simulations. The agreements and discrepancies between the two approaches are discussed. The theory requires only a minute on a desktop PC to generate the results as against hours of parallel supercomputer time required by the simulations. This thesis presents an analytical molecular level theory that can be integrated into macroscopic process level simulators to (i) investigate new adsorbents, (ii) generate thermodynamic properties and transport properties in the adsorbed phase, and (iii) establish the principles of adsorption and diffusion in the macroscopic level using fundamentals of molecular physics and statistical mechanics.
Author: Mithun Ramdas Kamat Publisher: ISBN: Category : Languages : en Pages :
Book Description
Statistical mechanical analytical theories are developed to model adsorption and diffusion of single component and binary fluids in crystalline nanoporous materials. The theory provides insight into the molecular level mechanisms governing the behavior of adsorbed molecules. The theory predicts diffusivities, adsorption isotherms, and heats of adsorption as functions of temperature, pressure, and composition. Molecular dynamics simulations have identified localized adsorption sites within the adsorbent lattice. In this work, a lattice model of adsorption is developed using an extension of the Quasi-Chemical Approximation Theory. The theory demonstrates that competing entropic and energetic effects dictate the placement of molecules within the lattice sites. The lattice theory is completely general and predictive in nature, and requires very few parameters to characterize the system. A lattice model of diffusion is developed. The theory yields a self-diffusion coefficient, which is a function of (i) temperature, (ii) adsorbate density, (iii) adsorbate size, (iv) the adsorbate-adsorbate energetic interaction, and (v) the adsorbate-pore energetic interaction. The theory incorporates no fitting parameters and is generalizable to nanoporous materials with three-dimensional porous networks (e.g. Zeolite Y) and one-dimensional porous networks (e.g. AlPO4-5). The analytical theory is tested with molecular dynamics simulations. Comparisons are presented between the results predicted by the theory and simulations. The agreements and discrepancies between the two approaches are discussed. The theory requires only a minute on a desktop PC to generate the results as against hours of parallel supercomputer time required by the simulations. This thesis presents an analytical molecular level theory that can be integrated into macroscopic process level simulators to (i) investigate new adsorbents, (ii) generate thermodynamic properties and transport properties in the adsorbed phase, and (iii) establish the principles of adsorption and diffusion in the macroscopic level using fundamentals of molecular physics and statistical mechanics.
Author: Publisher: ISBN: Category : Languages : en Pages :
Book Description
Kamat et al. has developed an analytical statistical mechanical theory that can be used to model pure component and binary liquid mixtures confined within crystalline nanoporous materials [1, 2]. The theory can be used to predict diffusivities, adsorption isotherms, and heats of adsorption as functions of temperature, pressure, and composition. The predictions obtained from this theory can then be used in macroscopic process level simulations to investigate the use of new adsorbents without conducting expensive experiments. Kamat et al. has verified that the analytical adsorption theory can be used to model methane confined within zeolite Na-Y [3]. However, the diffusion theory failed to quantitatively model the self-diffusion coefficients for methane confined within Na-Y. Thus, an attempt has been made to improve the fit of the self-diffusion coefficients by incorporating the effects of percolation into the diffusion model. Incorporating the effects of percolation into the diffusion model did not improve the quantitative fit of the self-diffusion coefficients. The analytical theory is generalizable and can be used for a variety of liquids confined within a variety of nanoporous materials. In this work, the theory is used to model pure component methane and pure component ethane confined within AlPO4-5. The lattice parameters required for the theory are obtained by comparing the theoretical results to results obtained from molecular dynamics simulations. In this work, it has been proven that the theory is generalizable and can be used for different liquids confined within a nanoporous material. The adsorption theory can also be used to model binary mixtures confined within nanoporous materials. The lattice parameters obtained from the pure component parameter optimizations are used to verify the analytical theory with binary mixtures. Results have been presented which indicate the binary theory does not accurately model a binary mixture confined within nanoporous materials. Problems arise both due to approximations within the theory as well as deviations of the real system from the lattice model.
Author: Rolando M.A. Roque-Malherbe Publisher: CRC Press ISBN: 1420046764 Category : Science Languages : en Pages : 290
Book Description
As nanomaterials get smaller, their properties increasingly diverge from their bulk material counterparts. Written from a materials science perspective, Adsorption and Diffusion in Nanoporous Materials describes the methodology for using single-component gas adsorption and diffusion measurements to characterize nanoporous solids. Concise, yet comprehensive, the book covers both equilibrium adsorption and adsorption kinetics in dynamic systems in a single source. It presents the theoretical and mathematical tools for analyzing microporosity, kinetics, thermodynamics, and transport processes of the adsorbent surface. Then it examines how these measurements elucidate structural and morphological characteristics of the materials. Detailed descriptions of the phenomena include diagrams, essential equations, and fully derived, concrete examples based on the author's own research experiences and insight. The book contains chapters on statistical physics, dynamic adsorption in plug flow bed reactors, and the synthesis and modification of important nanoporous materials. The final chapter covers the principles and applications of adsorption for multicomponent systems in the liquid phase. Connecting recent advances in adsorption characterization with developments in the transport and diffusion of nanoporous materials, this book is ideal for scientists involved in the research, development, and applications of new nanoporous materials.
Author: Hellmut G. Karge Publisher: Springer Science & Business Media ISBN: 3540739661 Category : Science Languages : en Pages : 411
Book Description
"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.
Author: Suresh K. Bhatia Publisher: ISBN: 9783038975304 Category : Electronic books Languages : en Pages : 1
Book Description
Fluid transport in narrow pores is central to the design and optimization of nanoporous materials in industrial applications, such as catalysis, nanofluids, electrochemical batteries, and membrane separation. However, due to the strong potential field in nanopores, conventional models and methods have become inadequate for predicting the transport behavior of molecules confined in the pore space. In addition, the inherent complexity of the pore structure in nanomaterials requires consideration of local or nanoscale transport at the single pore level, and averaging over the macroscale, which further impedes the application and validation of the formulated mechanical models. To solve the problem of fluid transport in narrow nanopores beyond Knudsen limits, experimental characterizations should be combined to molecular simulations in order to probe the fluid movement under realistic conditions. This book provides comprehensive perspectives on the current research in the investigation of fluid transport processes in nanomaterials. The articles from leading scholars in this field are conveniently arranged according to three categories based on the approaches used in the papers: modeling and simulation, nanomaterial manipulation and characterization, and practical application. The 14 contributions not only demonstrate the importance of fluid behavior in different applications but also address the main theories and simulations to model the fluid transport behavior in nanoporous materials. This collection shows that "fluid transport in nanomaterials" remains a versatile and vibrant topic in terms of both theories and applications.
Author: Lawrence J. Dunne Publisher: Springer Science & Business Media ISBN: 9048124816 Category : Technology & Engineering Languages : en Pages : 301
Book Description
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.
Author: Rolando M.A. Roque-Malherbe Publisher: CRC Press ISBN: 1351395750 Category : Science Languages : en Pages : 300
Book Description
Offering a materials science point of view, the author covers the theory and practice of adsorption and diffusion applied to gases in microporous crystalline, mesoporous ordered, and micro/mesoporous amorphous materials. Examples used include microporous and mesoporous molecular sieves, amorphous silica, and alumina and active carbons, akaganeites, prussian blue analogues, metal organic frameworks and covalent organic frameworks. The use of single component adsorption, diffusion in the characterization of the adsorbent surface, pore volume, pore size distribution, and the study of the parameters characterizing single component transport processes in porous materials are detailed.
Author: Jörg Kärger Publisher: John Wiley & Sons ISBN: 352731024X Category : Science Languages : en Pages : 932
Book Description
Atoms and molecules in all states of matter are subject to continuous irregular movement. This process, referred to as diffusion, is among the most general and basic phenomena in nature and determines the performance of many technological processes. This book provides an introduction to the fascinating world of diffusion in microporous solids. Jointly written by three well-known researchers in this field, it presents a coherent treatise, rather than a compilation of separate review articles, covering the theoretical fundamentals, molecular modeling, experimental observation and technical applications. Based on the book Diffusion in Zeolites and other Microporous Solids, originally published in 1992, it illustrates the remarkable speed with which this field has developed since that time. Specific topics include: new families of nanoporous materials, micro-imaging and single-particle tracking, direct monitoring of transient profiles by interference microscopy, single-file diffusion and new approaches to molecular modeling.
Author: Mithun Ramdas Kamat
Author: Mithun Ramdas Kamat
Author: 
Author: Rolando M.A. Roque-Malherbe
Author: David Joseph Keffer
Author: Suresh K. Bhatia
Author: Hellmut G. Karge
Author: Suresh K. Bhatia
Author: Lawrence J. Dunne
Author: Rolando M.A. Roque-Malherbe
Author: Jörg Kärger