Author: Bei LiuPublisher:
ISBN:
Category :
Languages : en
Pages : 0
Book Description
Molecular Simulation Studies of Adsorption and Diffusion
Author: Bei LiuAdsorption and Diffusion
Author: Hellmut G. KargePublisher: 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.
Experimental and Simulation Studies of Adsorption and Diffusion in Zeolites
Author: Vishwas GuptaMolecular Dynamics and Diffusion
Author: David J. FisherPublisher: Trans Tech Publications Ltd
ISBN: 303826119X
Category : Technology & Engineering
Languages : en
Pages : 368
Book Description
The molecular dynamics technique was developed in the 1960s as the outgrowth of attempts to model complicated systems by using either a) direct physical simulation or (following the great success of Monte Carlo methods) by b) using computer techniques. Computer simulation soon won out over clumsy physical simulation, and the ever-increasing speed and sophistication of computers has naturally made molecular dynamics simulation into a more and more successful technique. One of its most popular applications is the study of diffusion, and some experts now even claim that molecular dynamics simulation is, in the case of situations involving well-characterised elements and structures, more accurate than experimental measurement. The present double volume includes a compilation (over 600 items) of predicted solid-state diffusion data, for all of the major materials groups, dating back nearly four decades. The double volume also includes some original papers: Determination of the Activation Energy for Formation and Migration of Thermal Vacancies in 401.0 Casting Aluminum Alloy (N.A.Kamel et al.), A Study of the Effect of Natural Aging on Some Plastically Deformed Aluminum Alloys using Two Different Techniques (N.A.Kamel), Estimation of Crystalline Size of Deformed 5251 Al Alloy using PALT and XRD Techniques (M.A.Abdel-Rahman et al.), Determination of the Activation Energy for Formation and Migration of Thermal Vacancies in 2024 Aircraft Material using Different Techniques and Methods (N.A.Kamel), Annealing Study of Al-Mg Wrought Alloys using Two Different Techniques and Estimation of the Activation Enthalpy of Migrating Defects (G.Attallah et al.), Studying the Formation of Fe2SiO4 and Pearlite Phases in Iron-Silica Sand Nanoparticle Composites (T.Ahmad et al.), Studies of Knight Shifts and Hyperfine Structure Constants of Tl2Ba2CuO6+y (M.Q.Kuang et al.).
Aqueous Phase Adsorption
Author: Jayant K SinghPublisher: CRC Press
ISBN: 1351272519
Category : Science
Languages : en
Pages : 316
Book Description
This book covers theoretical aspects of adsorption, followed by an introduction to molecular simulations and other numerical techniques that have become extremely useful as an engineering tool in recent times to understand the interplay of different mechanistic steps of adsorption. Further, the book provides brief experimental methodologies to use, test, and evaluate different types of adsorbents for water pollutants. Through different chapters contributed by accomplished researchers working in the broad area of adsorption, this book provides the necessary fundamental background required for an academician, industrial scientist or engineer to initiate studies in this area. Key Features Explores fundamentals of adsorption-based separation Provides physical insight into aqueous phase adsorption Includes theory, molecular and mesoscopic level simulation techniques and experiments Describes molecular simulations and lattice-Boltzmann method based models for aqueous phase adsorption Presents state-of-art experimental works particularly addressing removal of "emerging pollutants" from aqueous phase
Molecular Simulation of Adsorption and Diffusion in a Microfibrous Carbon
Author: A. M. Vieira LinharesMolecular Simulations of Adsorption and Diffusion in Silicalite
Author: Randall Quentin SnurrPublisher:
ISBN:
Category :
Languages : en
Pages : 376
Book Description
A Study of the Adsorption and Diffusion Behavior of a Single Polydimethylsiloxane Chain on a Silicon Surface by Molecular Dynamics Simulation
Author: Dan MuMolecular Models of Adsorption and Diffusion in Nanoporous Materials
Author: David Joseph Keffer(Adsorption and Diffusion of Fluids in Well-characterized Adsorbent Materials).
Author: Publisher:
ISBN:
Category :
Languages : en
Pages : 8
Book Description
This grant covers theoretical and molecular simulation studies in two areas: the thermodynamic behavior of associating liquids and their mixtures in the bulk phase, and the behavior of fluids in narrow pores. Fluids of longer chains are being simulated to test the perturbation theory. The Helmholtz free energy equation with the first order theory for association was applied to a wide variety of pure and mixed fluids; good agreement with experiment was found. In the second area, the nonlocal form of density functional theory was used together with molecular simulation (grand canonical Monte Carlo and molecular dynamics methods) to study pure and mixed fluids in pores. The fluids were organic compounds and argon; the porous materials were graphite, aluminophosphates, molecular sieves, and clays. 16 refs, 6 figs. (DLC).