Author: Liangzheng ZhaPublisher:
ISBN:
Category : Mathematics
Languages : en
Pages :
Book Description
A Study of the Adsorption and Diffusion Behavior of a Single Polydimethylsiloxane Chain on a Silicon Surface by Molecular Dynamics Simulation.
A Study of the Adsorption and Diffusion Behavior of a Single Polydimethylsiloxane Chain on a Silicon Surface by Molecular Dynamics Simulation
Author: Liangzheng ZhaPublisher:
ISBN:
Category : Mathematics
Languages : en
Pages :
Book Description
A Study of the Adsorption and Diffusion Behavior of a Single Polydimethylsiloxane Chain on a Silicon Surface by Molecular Dynamics Simulation.
A Study of the Adsorption and Diffusion Behavior of a Single Polydimethylsiloxane Chain on a Silicon Surface by Molecular Dynamics Simulation
Author: Dan MuMolecular Dynamics
Author: Lichang WangPublisher: BoD – Books on Demand
ISBN: 9535104438
Category : Mathematics
Languages : en
Pages : 440
Book Description
Molecular Dynamics is a two-volume compendium of the ever-growing applications of molecular dynamics simulations to solve a wider range of scientific and engineering challenges. The contents illustrate the rapid progress on molecular dynamics simulations in many fields of science and technology, such as nanotechnology, energy research, and biology, due to the advances of new dynamics theories and the extraordinary power of today's computers. This first book begins with a general description of underlying theories of molecular dynamics simulations and provides extensive coverage of molecular dynamics simulations in nanotechnology and energy. Coverage of this book includes: Recent advances of molecular dynamics theory Formation and evolution of nanoparticles of up to 106 atoms Diffusion and dissociation of gas and liquid molecules on silicon, metal, or metal organic frameworks Conductivity of ionic species in solid oxides Ion solvation in liquid mixtures Nuclear structures
Molecular Dynamics Simulation of Surface Diffusion of Silicon and Hydrogen on Single Crystal Silicon Surfaces
Author: Sweta GoelPublisher:
ISBN:
Category : Chemical engineering
Languages : en
Pages : 3
Book Description
Adsorption and Diffusion in Nanoporous Materials
Author: Rolando M.A. Roque-MalherbePublisher: CRC Press
ISBN: 1351395769
Category : Science
Languages : en
Pages : 298
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.
Characterization of Surface Diffusion and Adatom Hopping of Single Crystal Silicon Surfaces Using "density-functional" Inspired Molecular Dynamics Simulation
Author: Sweta GoelPublisher:
ISBN:
Category : Chemical engineering
Languages : en
Pages : 2
Book Description
Physics Briefs
Author: Molecular Dynamics Simulations of Si Binding and Diffusion on the Native and Thermal Silicon Oxide Surfaces
Author: Saketh BharadwajaPublisher:
ISBN:
Category : Amorphous substances
Languages : en
Pages : 103
Book Description
Amorphous silicon (a-Si) thin-film solar cells grown via plasma-enhanced chemical vapor deposition (PECVD) are of significant technological interest. As a result, there is significant interest in understanding the physical processes which control the a-Si thin-film structure and morphology. In particular, since the early stages of a-Si growth on the silicon oxide substrate play a key role in determining the subsequent evolution, it is important to obtain a better understanding of this stage of a-Si growth. The key objectives of the work presented in this thesis are to obtain a better understanding of the structure and morphology of the silicon-oxide substrate used in a-Si growth via PECVD as well as of the key processes of Si diffusion on the substrate which control the nucleation of a-Si islands. In particular, motivated by experimental and simulation results, we have carried out molecular dynamics simulations of the formation of a thermal silicon oxide substrate (corresponding to oxide formation at high-temperature) as well as of the room-temperature oxidation of "native" silicon oxide thin-films. In addition, for the case of a native silicon oxide surface, we have studied the binding energies, binding sites, and diffusion barriers for Si diffusion in order to gain insight into the critical length-scales for a-Si island formation. In the case of thermal silicon oxide formed at high temperature, our molecular dynamics simulations were carried out using an effective Munetoh potential which takes into account the "average" charge transfer as well as bond angles and energies. In this case, due to the relatively high temperature the surface was found to be extremely rough and highly disordered, while the thin-film structure was found to be amorphous. In contrast, in our simulations of the formation of native silicon oxide thin-films at room temperature, a more sophisticated ReaxFF potential was used which properly takes into account the effects of O2 molecular dissociation and rebinding at the surface, as well as the long-range Coulomb interaction and local charge-transfer. We have also studied the binding and diffusion of Si atoms for this case in order to try to explain recent experiments and simulations in which it was shown that 3D a-Si islands with a typical island diameter of approximately 30 A are formed in the early stages of growth. For the case of native silicon-oxide our results for the oxygen penetration profile and surface roughness were found to be in good qualitative agreement with experiments. Our results also indicate that while the typical binding energies for Si adatoms on the SiO2 surface are significantly lower than for Si/Si(100), due to the disordered structure of the surface the barriers for diffusion are typically significantly higher. As a result, at the deposition temperature of 200oC used in low-temperature PECVD, these sites may act like "trapping sites" for deposited Si atoms. We note that these results are consistent with recent experiments on the relaxation of SiO2 microstructures at high temperatures. However, they also imply that the characteristic length-scale for 3D islands in the early stages of a-Si growth via PECVD cannot be explained by a combination of homogenous diffusion and a critical island-size, as is typically found in epitaxial growth.
Diffusion in Silicon
Author: David J. FisherPublisher: Trans Tech Publications Ltd
ISBN: 3035706735
Category : Technology & Engineering
Languages : en
Pages : 560
Book Description
This volume presents a thorough treatment of the subject, covering a full decade of progress in the understanding of Diffusion in Silicon.
Multiscale Molecular Methods in Applied Chemistry
Author: Barbara KirchnerPublisher: Springer Science & Business Media
ISBN: 3642249671
Category : Science
Languages : en
Pages : 333
Book Description
First-Principles-Based Multiscale, Multiparadigm Molecular Mechanics and Dynamics Methods for Describing Complex Chemical Processes, by A. Jaramillo-Botero, R. Nielsen, R. Abrol, J. Su, T. Pascal, J. Mueller and W. A. Goddard.- Dynamic QM/MM: A Hybrid Approach to Simulating Gas–Liquid Interactions, by S. Yockel and G. C. Schatz.- Multiscale Modelling in Computational Heterogeneous Catalysis, by F. J. Keil.- Real-World Predictions from Ab Initio Molecular Dynamics Simulations, by B. Kirchner, P. J. di Dio and J. Hutter.- Nanoscale Wetting Under Electric Field from Molecular Simulations, by C. D. Daub, D. Bratko and A. Luzar.- Molecular Simulations of Retention in Chromatographic Systems: Use of Biased Monte Carlo Techniques to Access Multiple Time and Length Scales, by J. L. Rafferty, J. I. Siepmann, M. R. Schure.- Thermodynamic Properties for Applications in Chemical Industry via Classical Force Fields, by G. Guevara-Carrion, H. Hasse and J. Vrabec.- Multiscale Approaches and Perspectives to Modeling Aqueous Electrolytes and Polyelectrolytes, by L. Delle Site, C. Holm and N. F. A. van der Vegt.- Coarse-Grained Modeling for Macromolecular Chemistry, by H. A. Karimi-Varzaneh and F. Müller-Plathe.-