Books
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Atomistic Models
Chemical modeling on the atomistic scale has become a general tool in chemistry research, but it is not always easy to understand the limitations of the applied methods or to interpret the results. Here, the concepts of computational chemistry is introduced on the M.Sc./Ph.D. level (basic knowledge in physical chemistry is assumed) …
The Art of Molecular Dynamics Simulation
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 …
Computational Molecular Dynamics
On May 21-24, 1997 the Second International Symposium on Algorithms for Macromolecular Modelling was held at the Konrad Zuse Zentrum in Berlin. The event brought together computational scientists in fields like biochemistry, biophysics, physical chemistry, or statistical physics and numerical analysts as well as computer scientists working on the advancement of algorithms, for a total of over 120 participants from 19 countries …
Nonlinear Hamiltonian Mechanics Applied to Molecular Dynamics
This brief presents numerical methods for describing and calculating invariant phase space structures, as well as solving the classical and quantum equations of motion for polyatomic molecules. Examples covered include simple model systems to realistic cases of molecules spectroscopically studied …
Numerical Simulation in Molecular Dynamic
Particle models play an important role in many applications in physics, chemistry and biology. They can be studied on the computer with the help of molecular dynamics simulations. This book presents in detail both the necessary numerical methods and techniques (linked-cell method, SPME-method, tree codes, multipole technique) and the theoretical background and foundations. It illustrates the aspects modelling, discretization, algorithms and their parallel implementation with MPI on computer systems with distributed memory …
Imaging in Molecular Dynamics
Charged particle imaging has revolutionized experimental studies of photodissociation and bimolecular collisions. Written in a tutorial style by some of the key practitioners in the field, this book gives a comprehensive account of the technique and describes many of its applications. The book is split into two parts. Part I is intended as a series of tutorials. It explains the basic principles of the experiment and the numerical methods involved in interpreting experimental data …
Molecular Gas Dynamics
Molecular Gas Dynamics originates from lectures and seminars delivered by the author at various universities and institutions worldwide. These materials are supplemented and arranged in a form appropriate to a graduate textbook on molecular gas dynamics, or gas dynamics on the basis of kinetic theory. The book provides an up-to-date description of the basic theory of molecular gas dynamics and its various applications giving interesting and important gas – namic phenomena …
Nanotechnology
Nanotechnology: Importance & Applications highlights the latest developments and advances in the field of nanoscience and nanotechnology and their wide applications in design and development of Material Science and Devices, Energy, Drug Delivery, Cosmetics, Biology, Biotechnology, Tissue Engineering, Bioinformatics, Information Technology, Agriculture and Food, Environmental Protection, Health Risk, Ethics, Regulations and future prospects, This book will be useful to both Undergraduate and Postgraduate students, teachers and researchers, scientists and industrial personnel working in the field of Nanoscience and Nanotechnology …
Monte Carlo and Molecular Dynamics Simulations in Polymer Science
Written by leading experts from around the world, Monte Carlo and Molecular Dynamics Simulations in Polymer Science comprehensively reviews the latest simulation techniques for macromolecular materials. Focusing in particular on numerous new techniques, the book offers authoritative introductions to solutions of neutral polymers and polyelectrolytes; dynamics of polymer melts, rubbers and gels, and glassy materials; thermodynamics of polymer mixing and mesophase formation, and polymers confined at interfaces and grafted to walls …
Methods in Molecular Biophysics Structure, Dynamics, Function
The ideal biophysical method would be capable of measuring atomic positions in molecules in vivo. It would also permit visualisation of the structures that form throughout the course of conformational changes or chemical reactions, regardless of the time scale involved. At present there is no single experimental technique that can yield this information …
Introduction to Practice of Molecular Simulation
This book presents the most important and main concepts of the molecular and microsimulation techniques. It enables readers to improve their skills in developing simulation programs by providing physical problems and sample simulation programs for them to use. Provides tools to develop skills in developing simulations programs. Includes sample simulation programs for the reader to use. Appendix explains Fortran and C languages in simple terms to allow the non-expert to use them …
Thermodynamics: Fundamentals for Applications
Thermodynamics: Fundamentals and Applications is a 2005 text for a first graduate course in Chemical Engineering. The focus is on macroscopic thermodynamics; discussions of modeling and molecular similations are integrated throughout. Underpinning this text is the knowledge that while thermodynamics describes natural phenomena, those descriptions are the products of creative, systematic minds. Nature unfolds without reference to human concepts of energy, entropy, or fugacity …
Chemical Dynamics in Condensed Phases
This text provides a uniform and consistent approach to diversified problems encountered in the study of dynamical processes in condensed phase molecular systems. Given the broad interdisciplinary aspect of this subject, the book focuses on three themes: coverage of needed background material, in-depth introduction of methodologies, and analysis of several key applications. The uniform approach and common language used in all discussions help to develop general understanding and insight on condensed phases chemical dynamics …
Chemical Kinetics and Reaction Dynamics
Chemical Kinetics and Reaction Dynamics brings together the major facts and theories relating to the rates with which chemical reactions occur from both the macroscopic and microscopic point of view. This book helps the reader achieve a thorough understanding of the principles of chemical kinetics …
Basic Physical Chemistry
Based on the principles of physics and mathematics to obtain quantitative relations, Physical Chemistry deals with the structure and dynamics of matter. These relations are mainly concerned with phase and chemical equilibrium, or dynamic processes such as phase transitions, reaction kinetics, charge transport, and energy exchange between systems and surroundings. Importantly, Physical Chemistry is based on quite a small number of fundamental quantities and general physical concepts …
Micro-and Nano-Transport of Biomolecules
This book introduces the reader to biomolecules and describes the experimental and theoretical aspects of their micro- and nano-scale motion in water. Particular emphasis is given to their transport in engineered micro-environments where they are driven by externally imposed electric fields. Envisaged application technologies of this wide-ranging science involve healthcare, food provisioning, environmental services, etc. The e-book is generally intended for undergraduate students studying chemical, life, physical and engineering sciences, and also interdisciplinary researchers …
Molecular Dynamics and Relaxation Phenomena in Glasses
This book presents the proceedings of a workshop on glass-forming liquids held at the University of Bielefeld in 1985. The aim of the meeting was to seek unifying interpretations which may apply to all glass-forming materials like inorganic and polymer glasses. Also, new data was presented and modern interpretations were applied which represent the state-of-the-art knowledge about the unusual physical properties of these chemically-diverse glass-forming materials …
Lecture Notes in Physics: Molecular Dynamics
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 …