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Author : Ilya Chorny
Publisher :
ISBN 13 :
Total Pages : 310 pages
Book Rating : 4.:/5 (67 download)
Download or read book Molecular Dynamics Simulations in Bulk Liquids and at Liquid Surfaces written by Ilya Chorny and published by . This book was released on 2003 with total page 310 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : David M. Heyes
Publisher : John Wiley & Sons
ISBN 13 :
Total Pages : 272 pages
Book Rating : 4.3/5 (91 download)
Download or read book The Liquid State written by David M. Heyes and published by John Wiley & Sons. This book was released on 1998 with total page 272 pages. Available in PDF, EPUB and Kindle. Book excerpt: Topics covered include basic theory, procedural aspects of implementation of basic equations on the computer and a review of recent applications in emerging areas of research.
Author : John Vieceli
Publisher :
ISBN 13 :
Total Pages : 494 pages
Book Rating : 4.:/5 (68 download)
Download or read book Moleuclar Dynamics Simulations of Interface Effects on Chemical Processes Occurring at Liquid/vapor and Liquid/self-assembled Monolayer Interfaces written by John Vieceli and published by . This book was released on 2003 with total page 494 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : Perla Balbuena
Publisher : Elsevier
ISBN 13 : 0080536840
Total Pages : 971 pages
Book Rating : 4.0/5 (85 download)
Download or read book Molecular Dynamics written by Perla Balbuena and published by Elsevier. This book was released on 1999-04-22 with total page 971 pages. Available in PDF, EPUB and Kindle. Book excerpt: The latest developments in quantum and classical molecular dynamics, related techniques, and their applications to several fields of science and engineering. Molecular simulations include a broad range of methodologies such as Monte Carlo, Brownian dynamics, lattice dynamics, and molecular dynamics (MD). Features of this book: • Presents advances in methodologies, introduces quantum methods and lists new techniques for classical MD • Deals with complex systems: biomolecules, aqueous solutions, ice and clathrates, liquid crystals, polymers • Provides chemical reactions, interfaces, catalysis, surface phenomena and solids Although the book is not formally divided into methods and applications, the chapters are arranged starting with those that discuss new algorithms, methods and techniques, followed by several important applications.
Author : Giovanni Ciccotti
Publisher : North Holland
ISBN 13 :
Total Pages : 504 pages
Book Rating : 4.3/5 (91 download)
Download or read book Simulation of Liquids and Solids written by Giovanni Ciccotti and published by North Holland. This book was released on 1987 with total page 504 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : Jules John Magda
Publisher :
ISBN 13 :
Total Pages : 634 pages
Book Rating : 4.:/5 (319 download)
Download or read book The Molecular Dynamics of Fluids at Solid Surfaces written by Jules John Magda and published by . This book was released on 1986 with total page 634 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : Peter S. Pershan
Publisher : Cambridge University Press
ISBN 13 : 1139536117
Total Pages : 335 pages
Book Rating : 4.1/5 (395 download)
Download or read book Liquid Surfaces and Interfaces written by Peter S. Pershan and published by Cambridge University Press. This book was released on 2012-08-02 with total page 335 pages. Available in PDF, EPUB and Kindle. Book excerpt: The availability of synchrotron x-ray sources and the subsequent developments described in this book have led to substantial progress in our understanding of molecular ordering at liquid interfaces. This practical guide enables graduate students and researchers working in physics, chemistry, biology and materials science to understand and carry out experimental investigations into the basic physical and chemical properties of liquid surfaces and interfaces. The book examines the surfaces of bulk liquids, thin wetting films and buried liquid-liquid interfaces. It discusses experiments on simple and complex fluids, including pure water and organic liquids, liquid crystals, liquid metals, electrified liquid-liquid interfaces and interfacial monolayers of amphiphiles, nanoparticles, polymers and biomolecules. A detailed description of the apparatus and techniques required for these experiments is provided, and theoretical approaches to data analysis are described, including approximate methods such as the Master formula, the Born approximation, Parratt's algorithm and the Distorted Wave Approximation.
Author : Kun Zhou
Publisher : Academic Press
ISBN 13 : 0128166169
Total Pages : 375 pages
Book Rating : 4.1/5 (281 download)
Download or read book Molecular Dynamics Simulation written by Kun Zhou and published by Academic Press. This book was released on 2022-02-10 with total page 375 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular Dynamic Simulation: Fundamentals and Applications explains the basic principles of MD simulation and explores its recent developments and roles in advanced modeling approaches. The implementation of MD simulation and its application to various aspects of materials science and engineering including mechanical, thermal, mass transportation, and physical/chemical reaction problems are illustrated. Innovative modeling techniques that apply MD to explore the mechanics of typical nanomaterials and nanostructures and to characterize crystalline, amorphous, and liquid systems are also presented. The rich research experience of the authors in MD simulation will ensure that the readers are provided with both an in-depth understanding of MD simulation and clear technical guidance. Provides a comprehensive overview of the underlying theories of molecular dynamics (MD) simulation Presents application-based examples pertaining to a broad range of mechanical, thermal, and mass transport problems Explores innovative modeling techniques for simulating typical nanomaterials and nanostructures and for characterizing crystalline, amorphous, and liquid systems
Author : Billy D. Todd
Publisher : Cambridge University Press
ISBN 13 : 0521190096
Total Pages : 371 pages
Book Rating : 4.5/5 (211 download)
Download or read book Nonequilibrium Molecular Dynamics written by Billy D. Todd and published by Cambridge University Press. This book was released on 2017-03-10 with total page 371 pages. Available in PDF, EPUB and Kindle. Book excerpt: This coherent collection of theory, algorithms, and illustrative results presents the field of nonequilibrium molecular dynamics in detail.
Author : John T. Fourkas
Publisher :
ISBN 13 :
Total Pages : 350 pages
Book Rating : 4.3/5 (91 download)
Download or read book Liquid Dynamics written by John T. Fourkas and published by . This book was released on 2002 with total page 350 pages. Available in PDF, EPUB and Kindle. Book excerpt: The dynamics of liquids play a major role in many chemical, physical, and biological processes. However, the strong intermolecular interactions and high degree of disorder that characterize liquids pose a significant challenge to developing a detailed understanding of this state of matter. The chapters of this book describe current research using state-of-the-art techniques in experiment, simulation, and theory to unravel the mysteries of liquid behavior. Sections of the book are devoted to microscopic dynamics, photochemistry, vibrational dynamics, water, metastable liquids, and confined liquids. The introduction includes a detailed background discussion of terminology, major problems, and leading approaches in the context of these different topic areas.
Author : Divesh Bhatt
Publisher :
ISBN 13 :
Total Pages : 414 pages
Book Rating : 4.:/5 (34 download)
Download or read book Molecular Simulations of Disjoining Pressures and Surface Tensions of Free Liquid Films written by Divesh Bhatt and published by . This book was released on 2004 with total page 414 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : Lichang Wang
Publisher : BoD – Books on Demand
ISBN 13 : 9535104438
Total Pages : 440 pages
Book Rating : 4.5/5 (351 download)
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
Author : Gabriele Raabe
Publisher : Springer
ISBN 13 : 9811035458
Total Pages : 324 pages
Book Rating : 4.8/5 (11 download)
Download or read book Molecular Simulation Studies on Thermophysical Properties written by Gabriele Raabe and published by Springer. This book was released on 2017-02-17 with total page 324 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book discusses the fundamentals of molecular simulation, starting with the basics of statistical mechanics and providing introductions to Monte Carlo and molecular dynamics simulation techniques. It also offers an overview of force-field models for molecular simulations and their parameterization, with a discussion of specific aspects. The book then summarizes the available know-how for analyzing molecular simulation outputs to derive information on thermophysical and structural properties. Both the force-field modeling and the analysis of simulation outputs are illustrated by various examples. Simulation studies on recently introduced HFO compounds as working fluids for different technical applications demonstrate the value of molecular simulations in providing predictions for poorly understood compounds and gaining a molecular-level understanding of their properties. This book will prove a valuable resource to researchers and students alike.
Author : Jannis Samios
Publisher : Springer Science & Business Media
ISBN 13 : 1402023847
Total Pages : 548 pages
Book Rating : 4.4/5 (2 download)
Download or read book Novel Approaches to the Structure and Dynamics of Liquids: Experiments, Theories and Simulations written by Jannis Samios and published by Springer Science & Business Media. This book was released on 2013-11-11 with total page 548 pages. Available in PDF, EPUB and Kindle. Book excerpt: The unique behavior of the "liquid state", together with the richness of phenomena that are observed, render liquids particularly interesting for the scientific community. Note that the most important reactions in chemical and biological systems take place in solutions and liquid-like environments. Additionally, liquids are utilized for numerous industrial applications. It is for these reasons that the understanding of their properties at the molecular level is of foremost interest in many fields of science and engineering. What can be said with certainty is that both the experimental and theoretical studies of the liquid state have a long and rich history, so that one might suppose this to be essentially a solved problem. It should be emphasized, however, that although, for more than a century, the overall scientific effort has led to a considerable progress, our understanding of the properties of the liquid systems is still incomplete and there is still more to be explored. Basic reason for this is the "many body" character of the particle interactions in liquids and the lack of long-range order, which introduce in liquid state theory and existing simulation techniques a number of conceptual and technical problems that require specific approaches. Also, many of the elementary processes that take place in liquids, including molecular translational, rotational and vibrational motions (Trans. -Rot. -Vib. coupling), structural relaxation, energy dissipation and especially chemical changes in reactive systems occur at different and/or extremely short timescales.
Author : Katsura Nishiyama
Publisher : Springer Nature
ISBN 13 : 981165395X
Total Pages : 469 pages
Book Rating : 4.8/5 (116 download)
Download or read book Molecular Basics of Liquids and Liquid-Based Materials written by Katsura Nishiyama and published by Springer Nature. This book was released on 2022-01-03 with total page 469 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book sheds light on the molecular aspects of liquids and liquid-based materials such as organic or inorganic liquids, ionic liquids, proteins, biomaterials, and soft materials including gels. The reader discovers how the molecular basics of such systems are connected with their properties, dynamics, and functions. Once the use and application of liquids and liquid-based materials are understood, the book becomes a source of the latest, detailed knowledge of their structures, dynamics, and functions emerging from molecularity. The systems discussed in the book have structural dimensions varying from nanometers to millimeters, thus the precise estimation of structures and dynamics from experimental, theoretical, and simulation methods is of crucial importance. Outlines of the practical knowledge needed in research and development are helpfully included in the book.
Author : Richard J. Sadus
Publisher : Elsevier
ISBN 13 : 0323910556
Total Pages : 617 pages
Book Rating : 4.3/5 (239 download)
Download or read book Molecular Simulation of Fluids written by Richard J. Sadus and published by Elsevier. This book was released on 2023-09-16 with total page 617 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular simulation allows researchers unique insight into the structures and interactions at play in fluids. Since publication of the first edition of Molecular Simulation of Fluids, novel developments in theory, algorithms and computer hardware have generated enormous growth in simulation capabilities. This 2nd edition has been fully updated and expanded to highlight this recent progress, encompassing both Monte Carlo and molecular dynamic techniques, and providing details of theory, algorithms and both serial and parallel implementations. Beginning with a clear introduction and review of theoretical foundations, the book goes on to explore intermolecular potentials before discussing the calculation of molecular interactions in more detail. Monte Carlo simulation and integrators for molecular dynamics are then discussed further, followed by non-equilibrium molecular dynamics and molecular simulation of ensembles and phase equilibria. The use of object-orientation is examined in detail, with working examples coded in C++. Finally, practical parallel simulation algorithms are discussed using both MPI and GPUs, with the latter coded in CUDA. Drawing on the extensive experience of its expert author, Molecular Simulation of Fluids: Theory, Algorithms, Object-Orientation, and Parallel Computing 2nd Edition is a practical, accessible guide to this complex topic for all those currently using, or interested in using, molecular simulation to study fluids. Fully updated and revised to reflect advances in the field, including new chapters on intermolecular potentials and parallel algorithms Covers the application of both MPI and GPU programming to molecular simulation Covers a wide range of simulation topics using both Monte Carlo and molecular dynamics approaches Provides access to downloadable simulation code, including GPU code using CUDA, to encourage practice and support learning
Author : Daan Frenkel
Publisher : Elsevier
ISBN 13 : 0080519989
Total Pages : 661 pages
Book Rating : 4.0/5 (85 download)
Download or read book Understanding Molecular Simulation written by Daan Frenkel and published by Elsevier. This book was released on 2001-10-19 with total page 661 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
