Molecular Modeling of Polymers PDF Download
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Author: Gregory C. Rutledge
Publisher: John Wiley & Sons
ISBN: 9783527298013
Category : Science
Languages : en
Pages : 134
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Book Description
Author: Gregory C. Rutledge
Publisher: John Wiley & Sons
ISBN: 9783527298013
Category : Science
Languages : en
Pages : 134
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Book Description
Author: Marc Meunier
Publisher: CRC Press
ISBN: 1439861021
Category : Science
Languages : en
Pages : 413
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Book Description
The field of quantum and molecular simulations has experienced strong growth since the time of the early software packages. A recent study, showed a large increase in the number of people publishing papers based on ab initio methods from about 3,000 in 1991 to roughly 20,000 in 2009, with particularly strong growth in East Asia. Looking to the futu
Author: Michael Kotelyanskii
Publisher: CRC Press
ISBN: 0824751310
Category : Technology & Engineering
Languages : en
Pages : 572
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Book Description
Author: Daan Frenkel
Publisher: Elsevier
ISBN: 0080519989
Category : Science
Languages : en
Pages : 661
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Book Description
Understanding Molecular Simulation: From Algorithms to Applications explains the physics behind the "recipes" of molecular simulation for materials science. Computer simulators are continuously confronted with questions concerning the choice of a particular technique for a given application. A wide variety of tools exist, so the choice of technique requires a good understanding of the basic principles. More importantly, such understanding may greatly improve the efficiency of a simulation program. The implementation of simulation methods is illustrated in pseudocodes and their practical use in the case studies used in the text. Since the first edition only five years ago, the simulation world has changed significantly -- current techniques have matured and new ones have appeared. This new edition deals with these new developments; in particular, there are sections on: - Transition path sampling and diffusive barrier crossing to simulaterare events - Dissipative particle dynamic as a course-grained simulation technique - Novel schemes to compute the long-ranged forces - Hamiltonian and non-Hamiltonian dynamics in the context constant-temperature and constant-pressure molecular dynamics simulations - Multiple-time step algorithms as an alternative for constraints - Defects in solids - The pruned-enriched Rosenbluth sampling, recoil-growth, and concerted rotations for complex molecules - Parallel tempering for glassy Hamiltonians Examples are included that highlight current applications and the codes of case studies are available on the World Wide Web. Several new examples have been added since the first edition to illustrate recent applications. Questions are included in this new edition. No prior knowledge of computer simulation is assumed.
Author: Japan Association for Chemical Innovation
Publisher: Springer
ISBN: 9811008159
Category : Science
Languages : en
Pages : 391
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Book Description
This book is the first to introduce a mesoscale polymer simulation system called OCTA. With its name derived from "Open Computational Tool for Advanced material technology," OCTA is a unique software product, available without charge, that was developed in a project funded by Japanese government. OCTA contains a series of simulation programs focused on mesoscale simulation of the soft matter COGNAC, SUSHI, PASTA, NAPLES, MUFFIN, and KAPSEL. When mesoscale polymer simulation is performed, one may encounter many difficulties that this book will help to overcome. The book not only introduces the theoretical background and functions of each simulation engine, it also provides many examples of the practical applications of the OCTA system. Those examples include predicting mechanical properties of plastic and rubber, morphology formation of polymer blends and composites, the micelle structure of surfactants, and optical properties of polymer films. This volume is strongly recommended as a valuable resource for both academic and industrial researchers who work in polymer simulation.
Author: Purushottam D. Gujrati
Publisher: John Wiley & Sons
ISBN: 9783527630264
Category : Technology & Engineering
Languages : en
Pages : 564
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Book Description
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.
Author: A. S. Argon
Publisher: Cambridge University Press
ISBN: 0521821843
Category : Science
Languages : en
Pages : 535
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Book Description
A physical, mechanism-based presentation of the plasticity and fracture of polymers, covering industrial scale applications through to nanoscale biofluidic devices.
Author: Masao Doi
Publisher: Oxford University Press
ISBN: 9780198520337
Category : Science
Languages : en
Pages : 420
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Book Description
This book provides a comprehensive account of the modern theory for the dynamical properties of polymer solutions. The theory has undergone dramatic evolution over the last two decades due to the introduction of new methods and concepts that have extended the frontier of theory from dilute solutions in which polymers move independently to concentrated solutions where many polymers converge. Among the properties examined are viscoelasticity, diffusion, dynamic light scattering, and electric birefringence. Nonlinear viscoelasticity is discussed in detail on the basis of molecular dynamical models. The book bridges the gap between classical theory and new developments, creating a consistent picture of polymer solution dynamics over the entire concentration range.
Author: Markus J. Buehler
Publisher: Springer Science & Business Media
ISBN: 0387764267
Category : Science
Languages : en
Pages : 547
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Book Description
This is an introduction to molecular and atomistic modeling techniques applied to fracture and deformation of solids, focusing on a variety of brittle, ductile, geometrically confined and biological materials. The overview includes computational methods and techniques operating at the atomic scale, and describes how these techniques can be used to model cracks and other deformation mechanisms. The book aims to make new molecular modeling techniques available to a wider community.
Author: Martin J. Field
Publisher: Cambridge University Press
ISBN: 1139465813
Category : Science
Languages : en
Pages : 294
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Book Description
Molecular simulation is a powerful tool in materials science, physics, chemistry and biomolecular fields. This updated edition provides a pragmatic introduction to a wide range of techniques for the simulation of molecular systems at the atomic level. The first part concentrates on methods for calculating the potential energy of a molecular system, with new chapters on quantum chemical, molecular mechanical and hybrid potential techniques. The second part describes methods examining conformational, dynamical and thermodynamical properties of systems, covering techniques including geometry-optimization, normal-mode analysis, molecular dynamics, and Monte Carlo simulation. Using Python, the second edition includes numerous examples and program modules for each simulation technique, allowing the reader to perform the calculations and appreciate the inherent difficulties involved in each. This is a valuable resource for researchers and graduate students wanting to know how to use atomic-scale molecular simulations. Supplementary material, including the program library and technical information, available through www.cambridge.org/9780521852524.
