Numerical Simulation in Molecular Dynamics
Numerical Simulation in Molecular Dynamics

Author: Michael Griebel

Publisher: Springer Science & Business Media

Published: 2007-08-16

Total Pages: 472

ISBN-13: 3540680950

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This book details the necessary numerical methods, the theoretical background and foundations and the techniques involved in creating computer particle models, including linked-cell method, SPME-method, tree codes, amd multipol technique. It illustrates modeling, discretization, algorithms and their parallel implementation with MPI on computer systems with distributed memory. The text offers step-by-step explanations of numerical simulation, providing illustrative code examples. With the description of the algorithms and the presentation of the results of various simulations from fields such as material science, nanotechnology, biochemistry and astrophysics, the reader of this book will learn how to write programs capable of running successful experiments for molecular dynamics.

The Art of Molecular Dynamics Simulation
The Art of Molecular Dynamics Simulation

Author: D. C. Rapaport

Publisher: Cambridge University Press

Published: 2004-04

Total Pages: 568

ISBN-13: 9780521825689

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First time paperback of successful physics monograph. Copyright © Libri GmbH. All rights reserved.

Special Purpose Computers
Special Purpose Computers

Author: Berni J. Alder

Publisher: Academic Press

Published: 2014-05-10

Total Pages: 294

ISBN-13: 1483266982

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Special Purpose Computers describes special-purpose computers and compares them to general-purpose computers in terms of speed and cost. Examples of computers that were designed for the efficient solution of long established algorithms are given, including Navier-Stokes hydrodynamic solvers, classical molecular dynamic machines, and Ising model computers. Comprised of seven chapters, this volume begins by documenting the progress of the CalTech Concurrent Computation Program and its evolution from computational high-energy physics to a supercomputer initiative, with emphasis on the lessons learned including computer architecture issues and the trade-offs between in-house and commercial development. The reader is then introduced to the QCD Machine, a special-purpose parallel supercomputer that was designed and built to solve the lattice quantum chromodynamics problem. Subsequent chapters focus on the Geometry-Defining Processors and their application to the solution of partial differential equations; the Navier-Stokes computer; parallel processing using the Loosely Coupled Array of Processors (LCAP) system; and the Delft Ising system processor. The design and implementation of the Delft molecular-dynamics processor are also described. This book will be of interest to computer engineers and designers.

Molecular Dynamics Simulation of Nanostructured Materials
Molecular Dynamics Simulation of Nanostructured Materials

Author: Snehanshu Pal

Publisher: CRC Press

Published: 2020-04-28

Total Pages: 334

ISBN-13: 0429672454

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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.

C,H,N and O in Si and Characterization and Simulation of Materials and Processes
C,H,N and O in Si and Characterization and Simulation of Materials and Processes

Author: A. Borghesi

Publisher: North Holland

Published: 1996

Total Pages: 624

ISBN-13:

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Containing over 200 papers, this volume contains the proceedings of two symposia in the E-MRS series. Part I presents a state of the art review of the topic - Carbon, Hydrogen, Nitrogen and Oxygen in Silicon and in Other Elemental Semiconductors. There was strong representation from the industrial laboratories, illustrating that the topic is highly relevant for the semiconductor industry.The second part of the volume deals with a topic which is undergoing a process of convergence with two concerns that are more particularly application oriented. Firstly, the advanced instrumentation which, through the use of atomic force and tunnel microscopies, high resolution electron microscopy and other high precision analysis instruments, now allows for direct access to atomic mechanisms. Secondly, the technological development which in all areas of applications, particularly in the field of microelectronics and microsystems, requires as a result of the miniaturisation race, a precise mastery of the microscopic mechanisms.

The Mechanics of Solder Alloy Wetting and Spreading
The Mechanics of Solder Alloy Wetting and Spreading

Author: Michael Hosking

Publisher: Springer Science & Business Media

Published: 2012-12-06

Total Pages: 367

ISBN-13: 1468414402

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In 1992 Congress passed the Defense Manufacturing Engineering Education Act with the intent of encouraging academic institutions to increase their emphasis on manufacturing curricula. The need for this incentive to integrate the academic and industrial communities was clear: gaps in manufacturing science were inhibiting the evolution of new manufacturing technologies that are required for the U.S. to maintain a competitive posture in the world marketplace. The Army Research Laboratory and Sandia National Laboratories sought to contribute to the congressional intent by initiating a new series of graduate level college textbooks. The goal was to focus next-generation scientists onto issues that were common to the needs of the commercial market, the affordability of DoD weapons systems, and the mobilization readiness of the U.S. Armed Forces. The textbook The Mechanics of Solder Wetting and Spreading was written in this spirit by nationally renowned scientists for academe and industry. Research ers using the book are encouraged to formulate programs that will establish scien tific correlations between manufacturing process controls and product reliability. Such correlations are essential to the building of a new electronics industry which is based upon the futuristic concepts of Virtual Factories, Prototyping, and Testing.

Molecular Dynamics Simulation of Nanocomposites using BIOVIA Materials Studio, Lammps and Gromacs
Molecular Dynamics Simulation of Nanocomposites using BIOVIA Materials Studio, Lammps and Gromacs

Author: Sumit Sharma

Publisher: Elsevier

Published: 2019-08-09

Total Pages: 368

ISBN-13: 0128169559

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Molecular Dynamics Simulation of Nanocomposites using BIOVIA Materials Studio, Lammps and Gromacs presents the three major software packages used for the molecular dynamics simulation of nanocomposites. The book explains, in detail, how to use each of these packages, also providing real-world examples that show when each should be used. The latter two of these are open-source codes which can be used for modeling at no cost. Several case studies how each software package is used to predict various properties of nanocomposites, including metal-matrix, polymer-matrix and ceramic-matrix based nanocomposites. Properties explored include mechanical, thermal, optical and electrical properties. This is the first book that explores methodologies for using Materials Studio, Lammps and Gromacs in the same place. It will be beneficial for students, researchers and scientists working in the field of molecular dynamics simulation. - Gives a detailed explanation of basic commands and modules of Materials Studio, Lammps and Gromacs - Shows how Materials Studio, Lammps and Gromacs predict mechanical, thermal, electrical and optical properties of nanocomposites - Uses case studies to show which software should be used to solve a variety of nanoscale modeling problems

Numerical Modelling and Simulation of Metal Processing
Numerical Modelling and Simulation of Metal Processing

Author: Christof Sommitsch

Publisher: MDPI

Published: 2021-08-16

Total Pages: 374

ISBN-13: 303651080X

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This book deals with metal processing and its numerical modelling and simulation. In total, 21 papers from different distinguished authors have been compiled in this area. Various processes are addressed, including solidification, TIG welding, additive manufacturing, hot and cold rolling, deep drawing, pipe deformation, and galvanizing. Material models are developed at different length scales from atomistic simulation to finite element analysis in order to describe the evolution and behavior of materials during thermal and thermomechanical treatment. Materials under consideration are carbon, Q&T, DP, and stainless steels; ductile iron; and aluminum, nickel-based, and titanium alloys. The developed models and simulations shall help to predict structure evolution, damage, and service behavior of advanced materials.

Rapidly Quenched Materials
Rapidly Quenched Materials

Author: H. Fredriksson

Publisher: Elsevier

Published: 2012-12-02

Total Pages: 600

ISBN-13: 0080984606

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The 327 papers in this two-volume set cover a wide range of topics concerning the production, processing and properties of rapidly quenched melts. Various techniques for the production of non-equilibrium materials are also discussed, including solid state amorphization by rapid interdiffusion and thermobaric quenching.

Integrated Computational Materials Engineering (ICME) for Metals
Integrated Computational Materials Engineering (ICME) for Metals

Author: Mark F. Horstemeyer

Publisher: John Wiley & Sons

Published: 2018-03-01

Total Pages: 654

ISBN-13: 1119018382

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Focuses entirely on demystifying the field and subject of ICME and provides step-by-step guidance on its industrial application via case studies This highly-anticipated follow-up to Mark F. Horstemeyer’s pedagogical book on Integrated Computational Materials Engineering (ICME) concepts includes engineering practice case studies related to the analysis, design, and use of structural metal alloys. A welcome supplement to the first book—which includes the theory and methods required for teaching the subject in the classroom—Integrated Computational Materials Engineering (ICME) For Metals: Concepts and Case Studies focuses on engineering applications that have occurred in industries demonstrating the ICME methodologies, and aims to catalyze industrial diffusion of ICME technologies throughout the world. The recent confluence of smaller desktop computers with enhanced computing power coupled with the emergence of physically-based material models has created the clear trend for modeling and simulation in product design, which helped create a need to integrate more knowledge into materials processing and product performance. Integrated Computational Materials Engineering (ICME) For Metals: Case Studies educates those seeking that knowledge with chapters covering: Body Centered Cubic Materials; Designing An Interatomic Potential For Fe-C Alloys; Phase-Field Crystal Modeling; Simulating Dislocation Plasticity in BCC Metals by Integrating Fundamental Concepts with Macroscale Models; Steel Powder Metal Modeling; Hexagonal Close Packed Materials; Multiscale Modeling of Pure Nickel; Predicting Constitutive Equations for Materials Design; and more. Presents case studies that connect modeling and simulation for different materials' processing methods for metal alloys Demonstrates several practical engineering problems to encourage industry to employ ICME ideas Introduces a new simulation-based design paradigm Provides web access to microstructure-sensitive models and experimental database Integrated Computational Materials Engineering (ICME) For Metals: Case Studies is a must-have book for researchers and industry professionals aiming to comprehend and employ ICME in the design and development of new materials.