Download or read book Handbook of Materials Modeling written by Sidney Yip and published by Springer Science & Business Media. This book was released on 2007-11-17 with total page 2903 pages. Available in PDF, EPUB and Kindle. Book excerpt: The first reference of its kind in the rapidly emerging field of computational approachs to materials research, this is a compendium of perspective-providing and topical articles written to inform students and non-specialists of the current status and capabilities of modelling and simulation. From the standpoint of methodology, the development follows a multiscale approach with emphasis on electronic-structure, atomistic, and mesoscale methods, as well as mathematical analysis and rate processes. Basic models are treated across traditional disciplines, not only in the discussion of methods but also in chapters on crystal defects, microstructure, fluids, polymers and soft matter. Written by authors who are actively participating in the current development, this collection of 150 articles has the breadth and depth to be a major contributor toward defining the field of computational materials. In addition, there are 40 commentaries by highly respected researchers, presenting various views that should interest the future generations of the community. Subject Editors: Martin Bazant, MIT; Bruce Boghosian, Tufts University; Richard Catlow, Royal Institution; Long-Qing Chen, Pennsylvania State University; William Curtin, Brown University; Tomas Diaz de la Rubia, Lawrence Livermore National Laboratory; Nicolas Hadjiconstantinou, MIT; Mark F. Horstemeyer, Mississippi State University; Efthimios Kaxiras, Harvard University; L. Mahadevan, Harvard University; Dimitrios Maroudas, University of Massachusetts; Nicola Marzari, MIT; Horia Metiu, University of California Santa Barbara; Gregory C. Rutledge, MIT; David J. Srolovitz, Princeton University; Bernhardt L. Trout, MIT; Dieter Wolf, Argonne National Laboratory.

Download or read book Simulation Methods for Polymers written by Michael Kotelyanskii and published by CRC Press. This book was released on 2004-03-01 with total page 572 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book Structure And Dynamics Of Materials In The Mesoscopic Domain Proceedings Of The Fourth Royal Society unilever Indo uk Forum In Materials Science And Engineering written by B D Kulkarni and published by World Scientific. This book was released on 1999-10-01 with total page 370 pages. Available in PDF, EPUB and Kindle. Book excerpt: The mesoscopic domain encompasses structures that are best described in terms of the time and length scales which lie between the two extremes of the molecular and the phenomenological description of materials. Important examples of such structures are self-assemblies, emulsions, gels, colloids aggregates and macromolecules networks. Discussing the key advances made in recent years in our understanding of both equilibrium and dynamic aspects of mesoscopic structures, most talks at the conference were given by world class researchers in the field, who included, among others, Prof J S Higgins, CBE, FRS (Imperial College, London), Prof D Frenkel (FOM, Amsterdam), Prof M E Cates (Edinburgh), Prof R C Ball (Warwick), Prof S Ramaswamy (Indian Institute of Science, Bangalore), Prof R Pandit (Bangalore), Dr J A Yeomans (Oxford), Prof S Puri (JNU, New Delhi), Dr D Langevin (CRPP, Bordeaux), and Prof W G M Agterof (Unilever Research, Vlaardingen).

Download or read book Particle Methods for Multi Scale and Multi physics written by Moubin E. T. Al LIU and published by World Scientific. This book was released on 2015-12-28 with total page 400 pages. Available in PDF, EPUB and Kindle. Book excerpt: Multi-scale and multi-physics modeling is useful and important for all areas in engineering and sciences. Particle Methods for Multi-Scale and Multi-Physics systematically addresses some major particle methods for modeling multi-scale and multi-physical problems in engineering and sciences. It contains different particle methods from atomistic scales to continuum scales, with emphasis on molecular dynamics (MD), dissipative particle dynamics (DPD) and smoothed particle hydrodynamics (SPH). This book covers the theoretical background, numerical techniques and many interesting applications of the particle methods discussed in this text, especially in: micro-fluidics and bio-fluidics (e.g., micro drop dynamics, movement and suspension of macro-molecules, cell deformation and migration); environmental and geophysical flows (e.g., saturated and unsaturated flows in porous media and fractures); and free surface flows with possible interacting solid objects (e.g., wave impact, liquid sloshing, water entry and exit, oil spill and boom movement). The presented methodologies, techniques and example applications will benefit students, researchers and professionals in computational engineering and sciences --

Download or read book Micromechanics and Nanoscale Effects written by Vasyl Michael Harik and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 251 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume consists of the state-of-the-art reports on new developments in micromechanics and the modeling of nanoscale effects, and is a companion book to the recent Kluwer volume on nanomechanics and mul- scale modeling (it is entitled Trends in Nanoscale Mechanics). The two volumes grew out of a series of discussions held at NASA Langley Research Center (LaRC), lectures and other events shared by many researchers from the national research laboratories and academia. The key events include the 2001 Summer Series of Round-Table Discussions on Nanotechnology at ICASE Institute (NASA LaRC) organized by Drs. V. M. Harik and M. D. Salas and the 2002 NASA LaRC Workshop on Multi-scale Modeling. The goal of these interactions was to foster collaborations between academic researchers and the ICASE Institute (NASA LaRC), a universi- based institute, which has pioneered world-class computational, theoretical and experimental research in the disciplines that are important to NASA. Editors gratefully acknowledge help of Ms. E. Todd (ICASE, NASA LaRC), the ICASE Director M. D. Salas and all reviewers, in particular, Dr. B. Diskin (ICASE/NIA, NASA LaRC), Prof. R. Haftka (University of Florida), Dr. V. M. Harik (ICASE/Swales Aerospace, NASA LaRC), Prof.

Download or read book Modeling and Simulation in Polymers written by Purushottam D. Gujrati and published by John Wiley & Sons. This book was released on 2010-03-30 with total page 564 pages. Available in PDF, EPUB and Kindle. Book excerpt: Filling a gap in the literature and all set to become the standard in this field, this monograph begins with a look at computational viscoelastic fluid mechanics and studies of turbulent flows of dilute polymer solutions. It then goes on discuss simulations of nanocomposites, polymerization kinetics, computational approaches for polymers and modeling polyelectrolytes. Further sections deal with tire optimization, irreversible phenomena in polymers, the hydrodynamics of artificial and bacterial flagella as well as modeling and simulation in liquid crystals. The result is invaluable reading for polymer and theoretical chemists, chemists in industry, materials scientists and plastics technologists.

Download or read book Foundations of Molecular Modeling and Simulation written by Edward J. Maginn and published by Springer Nature. This book was released on 2021-03-25 with total page 228 pages. Available in PDF, EPUB and Kindle. Book excerpt: This highly informative and carefully presented book comprises select proceedings of Foundation for Molecular Modelling and Simulation (FOMMS 2018). The contents are written by invited speakers centered on the theme Innovation for Complex Systems. It showcases new developments and applications of computational quantum chemistry, statistical mechanics, molecular simulation and theory, and continuum and engineering process simulation. This volume will serve as a useful reference to researchers, academicians and practitioners alike.

Download or read book The Physics of Block Copolymers written by Ian W. Hamley and published by . This book was released on 1998 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book Applying Molecular and Materials Modeling written by Phillip R. Westmoreland and published by Springer Science & Business Media. This book was released on 2013-04-17 with total page 596 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computational molecular and materials modeling has emerged to deliver solid technological impacts in the chemical, pharmaceutical, and materials industries. It is not the all-predictive science fiction that discouraged early adopters in the 1980s. Rather, it is proving a valuable aid to designing and developing new products and processes. People create, not computers, and these tools give them qualitative relations and quantitative properties that they need to make creative decisions. With detailed analysis and examples from around the world, Applying Molecular and Materials Modeling describes the science, applications, and infrastructures that have proven successful. Computational quantum chemistry, molecular simulations, informatics, desktop graphics, and high-performance computing all play important roles. At the same time, the best technology requires the right practitioners, the right organizational structures, and - most of all - a clearly understood blend of imagination and realism that propels technological advances. This book is itself a powerful tool to help scientists, engineers, and managers understand and take advantage of these advances.

Download or read book Reviews in Computational Chemistry Volume 27 written by Kenny B. Lipkowitz and published by John Wiley & Sons. This book was released on 2010-09-23 with total page 515 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume, like those prior to it, features chapters by experts in various fields of computational chemistry. Volume 27 covers brittle fracture, molecular detailed simulations of lipid bilayers, semiclassical bohmian dynamics, dissipative particle dynamics, trajectory-based rare event simulations, and understanding metal/metal electrical contact conductance from the atomic to continuum scales. Also included is a chapter on career opportunities in computational chemistry and an appendix listing the e-mail addresses of more than 2500 people in that discipline. FROM REVIEWS OF THE SERIES "Reviews in Computational Chemistry remains the most valuable reference to methods and techniques in computational chemistry." —JOURNAL OF MOLECULAR GRAPHICS AND MODELLING "One cannot generally do better than to try to find an appropriate article in the highly successful Reviews in Computational Chemistry. The basic philosophy of the editors seems to be to help the authors produce chapters that are complete, accurate, clear, and accessible to experimentalists (in particular) and other nonspecialists (in general)." —JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Download or read book Molecular Hydrodynamics written by Jean Pierre Boon and published by Courier Corporation. This book was released on 1991-01-01 with total page 452 pages. Available in PDF, EPUB and Kindle. Book excerpt: A graduate level introduction to the theory and applications of time correlation functions and the molecular theory of fluid dynamics. "Quite well organized . . . the literature coverage is impressive." — Physics Today. 110 illustrations.

Download or read book Stochastic Processes in Polymeric Fluids written by Hans C. Öttinger and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 384 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book consists of two strongly interweaved parts: the mathematical theory of stochastic processes and its applications to molecular theories of polymeric fluids. The comprehensive mathematical background provided in the first section will be equally useful in many other branches of engineering and the natural sciences. The second part provides readers with a more direct understanding of polymer dynamics, allowing them to identify exactly solvable models more easily, and to develop efficient computer simulation algorithms in a straightforward manner. In view of the examples and applications to problems taken from the front line of science, this volume may be used both as a basic textbook or as a reference book. Program examples written in FORTRAN are available via ftp from ftp.springer.de/pub/chemistry/polysim/.

Download or read book Smoothed Particle Hydrodynamics written by Gui-Rong Liu and published by World Scientific. This book was released on 2003 with total page 473 pages. Available in PDF, EPUB and Kindle. Book excerpt: This is the first-ever book on smoothed particle hydrodynamics (SPH) and its variations, covering the theoretical background, numerical techniques, code implementation issues, and many novel and interesting applications. It contains many appealing and practical examples, including free surface flows, high explosive detonation and explosion, underwater explosion and water mitigation of explosive shocks, high velocity impact and penetration, and multiple scale simulations coupled with the molecular dynamics method. An SPH source code is provided and coupling of SPH and molecular dynamics is discussed for multiscale simulation, making this a friendly book for readers and SPH users.

Download or read book Advances in Computational Toxicology written by Huixiao Hong and published by Springer. This book was released on 2019-05-21 with total page 416 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book provides a comprehensive review of both traditional and cutting-edge methodologies that are currently used in computational toxicology and specifically features its application in regulatory decision making. The authors from various government agencies such as FDA, NCATS and NIEHS industry, and academic institutes share their real-world experience and discuss most current practices in computational toxicology and potential applications in regulatory science. Among the topics covered are molecular modeling and molecular dynamics simulations, machine learning methods for toxicity analysis, network-based approaches for the assessment of drug toxicity and toxicogenomic analyses. Offering a valuable reference guide to computational toxicology and potential applications in regulatory science, this book will appeal to chemists, toxicologists, drug discovery and development researchers as well as to regulatory scientists, government reviewers and graduate students interested in this field.

Download or read book Theoretical and Computational Chemistry Aspects written by Ponnadurai Ramasami and published by Walter de Gruyter GmbH & Co KG. This book was released on 2021-10-25 with total page 210 pages. Available in PDF, EPUB and Kindle. Book excerpt: Based on "The Virtual Conference on Chemistry and its Applications (VCCA-2020) – Research and Innovations in Chemical Sciences: Paving the Way Forward" held in August 2020 and organized by the Computational Chemistry Group of the University of Mauritius. The chapters reflect a wide range of fundamental and applied research in the chemical sciences and interdisciplinary subjects.

Download or read book Models for Polymeric and Anisotropic Liquids written by Martin Kröger and published by Springer Science & Business Media. This book was released on 2005-09-15 with total page 256 pages. Available in PDF, EPUB and Kindle. Book excerpt: Models should be as simple as possible, but no simpler. For the physics of polymeric liquids, whose relevant lengths and time scales are out of reach for first principles calculations, this means that we have to choose a minimum set of sufficiently detailed descriptors such as architecture (linear, ring, branched), connectivity, semiflexibility, stretchability, excluded volume, and hydrodynamic interaction. These 'universal' fluids allow the prediction of material properties under external flow- or electrodynamic fields, the results being expressed in terms of reference units, specific for any particular chosen material. This book provides an introduction to the kinetic theory and computer simulation methods needed to handle these models and to interpret the results. Also included are a number of sample applications and computer codes.

Download or read book Transport Phenomena in Complex Fluids written by Teodor Burghelea and published by Springer Nature. This book was released on 2019-12-10 with total page 402 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book provides a thorough overview of transport phenomena in complex fluids, based on the latest research results and the newest methods for their analytical prediction and numerical simulation. The respective chapters cover several topics, including: a description of the structural features of the most common complex fluids (polymer and surfactant solutions, colloidal suspensions); an introduction to the most common non-Newtonian constitutive models and their relationship with the fluid microstructure; a detailed overview of the experimental methods used to characterise the thermophysical properties, bulk rheology, and surface properties of complex fluids; a comprehensive introduction to heat, mass, and momentum transport, and to hydrodynamic instabilities in complex fluids; and an introduction to state-of-the-art numerical methods used to simulate complex fluid flows, with a focus on the Smoothed Particle Hydrodynamics (SPH) and the Dissipative Particle Dynamics (DPD) techniques. Subsequent chapters provide in-depth descriptions of phenomena such as thermal convection, elastic turbulence, mixing of complex fluids, thermophoresis, sedimentation, and non-Newtonian drops and sprays. The book addresses research scientists and professionals, engineers, R&D managers and graduate students in the fields of engineering, chemistry, biology, medicine, and the applied and fundamental sciences.