Download or read book Molecular Dynamics and Simulations Studies of Metal Surfaces written by Akie M. Raphuthi and published by . This book was released on 1994 with total page 146 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Molecular Dynamics written by Lichang Wang and published by BoD – Books on Demand. This book was released on 2012-04-05 with total page 440 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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
Download or read book Molecular Dynamics Simulation of Nanostructured Materials written by Snehanshu Pal and published by CRC Press. This book was released on 2020-04-28 with total page 334 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular dynamics simulation is a significant technique to gain insight into the mechanical behavior of nanostructured (NS) materials and associated underlying deformation mechanisms at the atomic scale. The purpose of this book is to detect and correlate critically current achievements and properly assess the state of the art in the mechanical behavior study of NS material in the perspective of the atomic scale simulation of the deformation process. More precisely, the book aims to provide representative examples of mechanical behavior studies carried out using molecular dynamics simulations, which provide contributory research findings toward progress in the field of NS material technology.
Download or read book Simulation of Nonadiabatic Molecular Dynamics at Metal Surfaces written by James John Gardner and published by . This book was released on 2023 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Molecular Dynamics Simulations of Multiple layer Thin Film Growth on Fcc 001 Metal Surfaces written by Cynthia Lynne Kelchner and published by . This book was released on 1996 with total page 246 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Ab Initio Molecular Dynamics Studies of Liquid Metal Surfaces written by Brent Graham Walker and published by . This book was released on 2004 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Molecular Dynamics Studies of Low energy Atom Impact Phenomena on Metal Surfaces During Crystal Growth written by Dragan Adamović and published by . This book was released on 2006 with total page 94 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book First Principles Modelling of Shape Memory Alloys written by Oliver Kastner and published by Springer Science & Business Media. This book was released on 2012-07-31 with total page 183 pages. Available in PDF, EPUB and Kindle. Book excerpt: Materials sciences relate the macroscopic properties of materials to their microscopic structure and postulate the need for holistic multiscale research. The investigation of shape memory alloys is a prime example in this regard. This particular class of materials exhibits strong coupling of temperature, strain and stress, determined by solid state phase transformations of their metallic lattices. The present book presents a collection of simulation studies of this behaviour. Employing conceptually simple but comprehensive models, the fundamental material properties of shape memory alloys are qualitatively explained from first principles. Using contemporary methods of molecular dynamics simulation experiments, it is shown how microscale dynamics may produce characteristic macroscopic material properties. The work is rooted in the materials sciences of shape memory alloys and covers thermodynamical, micro-mechanical and crystallographical aspects. It addresses scientists in these research fields and their students.
Download or read book Molecular Modeling of Corrosion Processes written by Christopher D. Taylor and published by John Wiley & Sons. This book was released on 2015-05-26 with total page 276 pages. Available in PDF, EPUB and Kindle. Book excerpt: Presents opportunities for making significant improvements in preventing harmful effects that can be caused by corrosion Describes concepts of molecular modeling in the context of materials corrosion Includes recent examples of applications of molecular modeling to corrosion phenomena throughout the text Details how molecular modeling can give insights into the multitude of interconnected and complex processes that comprise the corrosion of metals Covered applications include diffusion and electron transfer at metal/electrolyte interfaces, Monte Carlo simulations of corrosion, corrosion inhibition, interrogating surface chemistry, and properties of passive films Presents current challenges and likely developments in this field for the future
Download or read book Nanoscale Modeling of Materials written by and published by . This book was released on 2006 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: This dissertation is an extensive study of several issues related to post deposition morphological evolution of fcc metal surfaces. These studies were carried out by probing the energetics and the dynamics of underlying atomistic mechanisms responsible for surface diffusion. An important aspect is the determination of relative probability of competing atomistic mechanisms and their contribution to controlling shapes and step edge patterns of nano structures on surfaces. In this scenario, the descent of adatoms from Ag islands on Ag(111) surface is examined. It shows an exchange mechanism to dominate over hopping and the process to favor the formation of (100)-microfacetted steps (A-type) over the (111)-microfacetted ones (B-type). Molecular dynamics simulations support these results at low temperature while at high temperature B-type step formation dominates. This change in the trend could happen if these processes leading to the formation of the A and B type steps have different values of their diffusion prefactors. This difference is confirmed on the basis of our calculations of the diffusion coefficients. Further, to understand the macroscopic properties of a system on the basis of its atomic scale information, spatial and temporal fluctuations of step edges on vicinal Cu(1 1 13) and Cu(1 1 19) surfaces is studied using kinetic Monte Carlo (KMC) simulations. These results show excellent agreement with experimental data, highlighting the role of mass transport along step edges, and also showing the validity of tools like KMC which aims at bridging the gap in length and time scales at which a range of interesting phenomena take place. To facilitate unbiased modeling of material properties, a novel way of performing KMC simulations is presented. In this approach the lists of diffusion processes are automatically collected during the simulation using a saddle-point search method in the potential energy landscape. The speed of the simulations is thus enhanced along with a substantial gain in reliability. Using this method the diffusion and coalescence of two-dimensional Cu and Ag adatom-island on Cu(111) and Ag(111) is studied. Together with input from molecular dynamics simulations, new processes involving the concerted motion of smaller islands are revealed. A significant difference in the scaling of the effective diffusion barriers with island size is observed for the sets of smaller (less than 10 atoms) and larger islands. In particular, the presence of concerted island motion leads to an almost linear increase in the effective diffusion barrier with size, while its absence accounts for strong size-dependent oscillations and anomalous behavior for trimers and heptamers. A crossover from diffusion due to the collective motion of the smaller island to a regime in which the island diffuses through the periphery dominated mass transport (large islands, 19 to 100 atoms) is predicted. For islands containing 19 to 100 atoms the scaling exponent is found to be in good agreement with that found in previous studies.
Download or read book Molecular Dynamics for Materials Modeling written by Snehanshu Pal and published by CRC Press. This book was released on 2024-03-27 with total page 168 pages. Available in PDF, EPUB and Kindle. Book excerpt: The book focuses on the correlation of mechanical behavior with structural evaluation and the underlying mechanisms through molecular dynamics (MD) techniques using the Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) platform. It provides representative examples of deformation behavior studies carried out using MD simulations through the LAMMPS platform, which provide contributory research findings toward the field of material technology. It also gives a general idea about the architecture of the coding used in LAMMPS and basic information about the syntax. Features: Provides a fundamental understanding of molecular dynamics simulation through LAMMPS Includes training on how to write LAMMPS input file scripts Discusses basics of molecular dynamics and fundamentals of nanoscale deformation behavior Explores molecular statics and Monte Carlo simulation technique Reviews key syntax implemented during simulation runs in LAMMPS, along with their functions This book is focused on researchers and graduate students in materials science, metallurgy, and mechanical engineering.
Download or read book Chemical Bonding at Surfaces and Interfaces written by Anders Nilsson and published by Elsevier. This book was released on 2011-08-11 with total page 533 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular surface science has made enormous progress in the past 30 years. The development can be characterized by a revolution in fundamental knowledge obtained from simple model systems and by an explosion in the number of experimental techniques. The last 10 years has seen an equally rapid development of quantum mechanical modeling of surface processes using Density Functional Theory (DFT). Chemical Bonding at Surfaces and Interfaces focuses on phenomena and concepts rather than on experimental or theoretical techniques. The aim is to provide the common basis for describing the interaction of atoms and molecules with surfaces and this to be used very broadly in science and technology. The book begins with an overview of structural information on surface adsorbates and discusses the structure of a number of important chemisorption systems. Chapter 2 describes in detail the chemical bond between atoms or molecules and a metal surface in the observed surface structures. A detailed description of experimental information on the dynamics of bond-formation and bond-breaking at surfaces make up Chapter 3. Followed by an in-depth analysis of aspects of heterogeneous catalysis based on the d-band model. In Chapter 5 adsorption and chemistry on the enormously important Si and Ge semiconductor surfaces are covered. In the remaining two Chapters the book moves on from solid-gas interfaces and looks at solid-liquid interface processes. In the final chapter an overview is given of the environmentally important chemical processes occurring on mineral and oxide surfaces in contact with water and electrolytes. Gives examples of how modern theoretical DFT techniques can be used to design heterogeneous catalysts This book suits the rapid introduction of methods and concepts from surface science into a broad range of scientific disciplines where the interaction between a solid and the surrounding gas or liquid phase is an essential component Shows how insight into chemical bonding at surfaces can be applied to a range of scientific problems in heterogeneous catalysis, electrochemistry, environmental science and semiconductor processing Provides both the fundamental perspective and an overview of chemical bonding in terms of structure, electronic structure and dynamics of bond rearrangements at surfaces
Download or read book Molecular Simulations of Metal Nanoparticles written by Yu-Hang Chui and published by . This book was released on 2017-01-27 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: This dissertation, "Molecular Simulations of Metal Nanoparticles" by Yu-hang, Chui, 崔宇恒, was obtained from The University of Hong Kong (Pokfulam, Hong Kong) and is being sold pursuant to Creative Commons: Attribution 3.0 Hong Kong License. The content of this dissertation has not been altered in any way. We have altered the formatting in order to facilitate the ease of printing and reading of the dissertation. All rights not granted by the above license are retained by the author. Abstract: Abstract of thesis entitled MOLECULAR SIMULATIONS OF METAL NANOPARTICLES Submitted by CHUI Yu Hang for the degree of Master of Philosophy at The University of Hong Kong in August 2003 Molecular simulations of platinum and platinum-cobalt bimetallic nanoparticles have been performed. A many-body and semi-empirical Sutton-Chen (SC) potential was used to model the interatomic interaction in the metallic system. Molecular dynamics simulations of a platinum nanoparticle consisting of 250 atoms were performed at different temperatures between 70K and 298K. Regions of core atoms and surface atoms were identified from the analyses of structures, atomic coordination, and local density functions of atoms as defined in the SC potential. The core atoms in the nanoparticle were found to behave as bulk-like metal atoms with a predominant face - centered cubic (fcc) packing. A layer of near - surface atoms exist between surface atoms and core atoms and can be marked by the peak in the local density function. The near - surface atoms and surface atoms prefer a hexagonal closed packing (hcp). The effects of temperature and size on structures of the nanoparticle and the dynamics of the surface region and the core region are discussed. A basin-hopping algorithm and Monte Carlo energy minimization have been applied to determine the structures with the global minimum energy for the platinum- cobalt bimetallic clusters containing 11 to 20 atoms. The structures of smaller Pt-Co clusters (N=11-15) are based on icosahedral packing, while decahedral packing dominates in larger clusters (N=16-20). Energy difference analyses were performed to investigate the relative stability of a cluster with respect to a change in size or atomic composition. Finally, basin-hopping and molecular dynamics simulations were applied to study platinum - cobalt bimetallic nanoparticles containing 250 atoms. The ground state structures of bimetallic nanoparticles were first searched by basin-hopping simulation with Monte Carlo minimization. Then the nanoparticles were thermodynamically equilibrated in molecular dynamics simulations at a finite temperature. Nanoparticles with two atomic ratios (1:3 and 3:1) were studied. The relationship between the distribution of platinum and cobalt and the structure was investigated. A high amount of platinum or cobalt atoms in the core causes fcc or polytetrahedral structures respectively. Where possible, comparisons with experimental studies of platinum-cobalt nanoparticles have been made. DOI: 10.5353/th_b2928873 Subjects: Nanoparticles Metal clusters Molecular dynamics - Simulation methods
Download or read book Metallic Glass Based Nanocomposites written by Sumit Sharma and published by CRC Press. This book was released on 2019-09-23 with total page 167 pages. Available in PDF, EPUB and Kindle. Book excerpt: Metallic Glass-Based Nanocomposites: Molecular Dynamics Study of Properties provides readers with an overview of the most commonly used tools for MD simulation of metallic glass composites and provides all the basic steps necessary for simulating any material on Materials Studio. After reading this book, readers will be able to model their own problems on this tool for predicting the properties of metallic glass composites. This book provides an introduction to metallic glasses with definitions and classifications, provides detailed explanations of various types of composites, reinforcements and matrices, and explores the basic mechanisms of reinforcement-MG interaction during mechanical loading. It explains various models for calculating the thermal conductivity of metallic glass composites and provides examples of molecular dynamics simulations. Aimed at students and researchers, this book caters to the needs of those working in the field of molecular dynamics (MD) simulation of metallic glass composites.
Download or read book Computational Modelling and Simulations for Designing of Corrosion Inhibitors written by Dakeshwar Kumar Verma and published by Elsevier. This book was released on 2023-04-19 with total page 566 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computational Modeling and Simulations for Designing of Corrosion Inhibitors: Fundamentals and Realistic Applications offers a collection of major advancements in the field of computational modeling for the design and testing of corrosion inhibition effectiveness of organic corrosion inhibitors. This guide presents the latest developments in molecular modeling of organic compounds using computational software, which has emerged as a powerful approach for theoretical determination of corrosion inhibition potentials of organic compounds. The book covers common techniques involved in theoretical studies of corrosion inhibition potentials, and mechanisms such as density functional theory, molecular dynamics, Monte Carlo simulations, artificial neural networks, and quantitative structure-activity relationship. Covers basic, fundamental principles, advantages, parameters, and applications of computational and molecular modeling for designing potential corrosion inhibitors for metals and alloys Describes advancements of computational modeling for the design of organic corrosion inhibitors and applications in electrochemical engineering and materials science Focuses on the most advanced applications in industry-oriented fields, including current challenges Includes websites of interest and information about the latest research
Download or read book Molecular Dynamics Simulation Studies of Surface stress Effects in Metallic Nanostructures written by Jijun Lao and published by . This book was released on 2011 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Metallic Systems written by Thomas C. Allison and published by CRC Press. This book was released on 2011-05-09 with total page 432 pages. Available in PDF, EPUB and Kindle. Book excerpt: Metallic systems are ubiquitous in daily life. They play key roles, for example, in the chemistry of many biomolecules, ionic solutions, nanoparticles, and catalytic processes. They may be in solid, liquid, or gaseous form. The interactions of other molecules with metal surfaces are of considerable importance. Each of these topics is addressed in M
