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Understanding Molecular Simulation

Author: Daan Frenkel
Publisher: Elsevier
ISBN: 9780080519982
Size: 63.43 MB
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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.

Molecular Modeling And Simulation

Author: Tamar Schlick
Publisher: Springer Science & Business Media
ISBN: 0387224645
Size: 37.11 MB
Format: PDF
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Very broad overview of the field intended for an interdisciplinary audience; Lively discussion of current challenges written in a colloquial style; Author is a rising star in this discipline; Suitably accessible for beginners and suitably rigorous for experts; Features extensive four-color illustrations; Appendices featuring homework assignments and reading lists complement the material in the main text

Statistical Mechanics Theory And Molecular Simulation

Author: Mark Tuckerman
Publisher: OUP Oxford
ISBN: 9780191523465
Size: 72.56 MB
Format: PDF, ePub
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Complex systems that bridge the traditional disciplines of physics, chemistry, biology, and materials science can be studied at an unprecedented level of detail using increasingly sophisticated theoretical methodology and high-speed computers. The aim of this book is to prepare burgeoning users and developers to become active participants in this exciting and rapidly advancing research area by uniting for the first time, in one monograph, the basic concepts of equilibrium and time-dependent statistical mechanics with the modern techniques used to solve the complex problems that arise in real-world applications. The book contains a detailed review of classical and quantum mechanics, in-depth discussions of the most commonly used ensembles simultaneously with modern computational techniques such as molecular dynamics and Monte Carlo, and important topics including free-energy calculations, linear-response theory, harmonic baths and the generalized Langevin equation, critical phenomena, and advanced conformational sampling methods. Burgeoning users and developers are thus provided firm grounding to become active participants in this exciting and rapidly advancing research area, while experienced practitioners will find the book to be a useful reference tool for the field.

Molecular Modelling For Beginners

Author: Alan Hinchliffe
Publisher: John Wiley & Sons
ISBN: 1119964814
Size: 12.81 MB
Format: PDF, ePub, Docs
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A concise, basic introduction to modelling and computational chemistry which focuses on the essentials, including MM, MC, and MD, along with a chapter devoted to QSAR and Discovery Chemistry. Includes supporting website featuring background information, full colour illustrations, questions and answers tied into the text,Visual Basic packages and many realistic examples with solutions Takes a hands-on approach, using state of the art software packages G03/W and/or Hyperchem, Gaussian .gjf files and sample outputs. Revised with changes in emphasis and presentation to appeal to the modern student.

Computational Materials Science

Author: Kaoru Ohno
Publisher: Springer Science & Business Media
ISBN: 3642598595
Size: 16.32 MB
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Powerful computers now enable scientists to model the physical and chemical properties and behavior of complex materials using first principles. This book introduces dramatically new computational techniques in materials research, specifically for understanding molecular dynamics.

Essentials Of Computational Chemistry

Author: Christopher J. Cramer
Publisher: John Wiley & Sons
ISBN: 1118712277
Size: 80.48 MB
Format: PDF, ePub, Mobi
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Essentials of Computational Chemistry provides a balanced introduction to this dynamic subject. Suitable for both experimentalists and theorists, a wide range of samples and applications are included drawn from all key areas. The book carefully leads the reader thorough the necessary equations providing information explanations and reasoning where necessary and firmly placing each equation in context.

The Art Of Molecular Dynamics Simulation

Author: D. C. Rapaport
Publisher: Cambridge University Press
ISBN: 9780521825689
Size: 33.17 MB
Format: PDF, Kindle
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The extremely powerful technique of molecular dynamics simulation involves solving the classical many-body problem in contexts relevant to the study of matter at the atomistic level. Since there is no alternative approach capable of handling this extremely broad range of problems at the required level of detail, molecular dynamics methods have proved themselves indispensable in both pure and applied research. This book, first published in 2004, is a blend of tutorial and recipe collection, providing both an introduction to the subject for beginners and a reference manual for the more experienced practitioner. It is organized as a series of case studies that take the reader through each of the steps from formulating the problem, developing the necessary software, and then using the programs to make actual measurements. The second edition of the book includes a substantial amount of new material as well as completely rewritten software.

Molecular Theory Of Capillarity

Author: J. S. Rowlinson
Publisher: Courier Corporation
ISBN: 0486317099
Size: 59.15 MB
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History of surface phenomena offers critical and detailed examination and assessment of modern theories, focusing on statistical mechanics and application of results in mean-field approximation to model systems. 1989 edition.

Chemical Dynamics In Condensed Phases

Author: Abraham Nitzan
Publisher: OUP Oxford
ISBN: 9780199686681
Size: 13.73 MB
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Graduate level textbook presenting some of the most fundamental processes that underlie physical, chemical, and biological phenomena in complex condensed phase systems. Includes in-depth descriptions of relevant methodologies, and provides ample introductory material for readers of different backgrounds.

Statistical Thermodynamics Of Surfaces Interfaces And Membranes

Author: Samuel Safran
Publisher: CRC Press
ISBN: 0429976763
Size: 34.11 MB
Format: PDF, Docs
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Understanding the structural and thermodynamic properties of surfaces, interfaces, and membranes is important for both fundamental and practical reasons. Important applications include coatings, dispersants, encapsulating agents, and biological materials. Soft materials, important in the development of new materials and the basis of many biological systems, cannot be designed using trial and error methods due to the multiplicity of components and parameters. While these systems can sometimes be analyzed in terms of microscopic mixtures, it is often conceptually simpler to regard them as dispersions and to focus on the properties of the internal interfaces found in these systems. The basic physics centers on the properties of quasi-two-dimensional systems embedded in the three-dimensional world, thus exhibiting phenomena that do not exist in bulk materials. This approach is the basis behind the theoretical presentation of Statistical Thermodynamics of Surfaces, Interfaces, and Membranes. The approach adapted allows one to treat the rich diversity of phenomena investigated in the field of soft matter physics (including both colloid/interface science as well as the materials and macromolecular aspects of biological physics) such as interfacial tension, the roughening transition, wetting, interactions between surfaces, membrane elasticity, and self-assembly. Presented as a set of lecture notes, this book is aimed at physicists, physical chemists, biological physicists, chemical engineers, and materials scientists who are interested in the statistical mechanics that underlie the macroscopic, thermodynamic properties of surfaces, interfaces, and membranes. This paperback edition contains all the material published in the original hard-cover edition as well as additional clarifications and explanations.