Molecular Dynamics Simulations: Key Operations in GROMACS, Guy Francis Mongelli
Название: Molecular dynamics simulations of disordered materials ISBN: 3319156748 ISBN-13(EAN): 9783319156743 Издательство: Springer Рейтинг: Цена: 23508.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Описание: Molecular Dynamics Simulations of Disordered Materials
Автор: Nakamura Hiroki Название: Introduction To Nonadiabatic Dynamics ISBN: 9811203415 ISBN-13(EAN): 9789811203411 Издательство: World Scientific Publishing Рейтинг: Цена: 20592.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Описание:
Nonadiabatic transition is a highly multi-disciplinary concept and phenomenon, constituting a fundamental mechanism of state and phase changes in various dynamical processes of physics, chemistry and biology. This book is intended to be readable to a broad audience so that they can deepen their understanding of the basic concepts of both time-independent and time-dependent nonadiabatic transitions. Quantum mechanically intriguing phenomena such as complete reflection and nonadiabatic tunneling are emphasized. The Zhu-Nakamura theory that can deal with non-negligible classically forbidden transitions is explained. Furthermore, by controlling nonadiabatic transitions induced by an external field such as laser, designing chemical reaction dynamics as we desire is shown to be theoretically possible.
Автор: W. Miller Название: Dynamics of Molecular Collisions ISBN: 1461588693 ISBN-13(EAN): 9781461588696 Издательство: Springer Рейтинг: Цена: 14365.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Автор: Carlo Massobrio; Jincheng Du; Marco Bernasconi; Ph Название: Molecular Dynamics Simulations of Disordered Materials ISBN: 3319375156 ISBN-13(EAN): 9783319375151 Издательство: Springer Рейтинг: Цена: 20896.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Описание: This book is a unique reference work in the area of atomic-scale simulation of glasses. The book covers a wide range of systems covering "traditional" network glasses, such as chalcogenides and oxides, as well as glasses for applications in the area of phase change materials.
Автор: Royal Society Of Chemistry Название: Molecular Simulations and Visualization: Faraday Discussion 169 ISBN: 1782621431 ISBN-13(EAN): 9781782621430 Издательство: Royal Society of Chemistry Рейтинг: Цена: 35904.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Описание: This title aims to illustrate and discuss the potential of human computer interaction and virtual reality for computational molecular sciences for researchers involved in the natural sciences and computational sciences whilst exploring beyond the boundaries of each discipline.
Автор: Pal, Snehanshu , Ray, Bankim Chandra Название: Molecular Dynamics Simulation of Nanostructured Materials ISBN: 0367029820 ISBN-13(EAN): 9780367029821 Издательство: Taylor&Francis Рейтинг: Цена: 22202.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Описание: This book aims to detect, critically correlate and properly assess the state of the art in the mechanical behaviour study for nanostructured materials material in the perspective of atomic scale simulation of deformation process. It provides representative examples of mechanical behaviour studies carried out using molecular dynamics simulations.
Molecular Dynamics Simulation of Nanocomposites using BIOVIA Materials Studio, Lammps and Gromacs presents the three major software packages used for molecular dyanmics simulation of nanocomposites. Materials Studio, Lammps and Gromacs are all used for performing nanocomposites simulations and analysis. The purpose of this book is to provide the readers with an in-depth view of molecular dynamics modeling of nanocomposites using Materials Studio, Lammps and Gromacs. The book explains in detail how to use each of these packages most effectively, using real-world examples to show when each should be used. The latter two of these are open-source codes, which can be used for modelling at no cost.
As well as offering an introduction to molecular dynamics simulation, and explaining how it is applied to nanocomposites, the book includes several case studies, to show how each of the software packages are used to predict various properties of nanocomposites, including metal-matrix, polymer-matrix and ceramic-matrix based nanocomposites. The properties explored include mechanical, thermal, optical and electrical properties. The concept of perl scripting is discussed in detail. The questions this book answers for readers include:
Which module to use?
How do I perform optimization?
Which ensemble to use?
How do I calculate mechanical, thermal, optical and electrical properties?
How do I perform scripting in Materials Studio, Lammps and Gromacs?
This is the first book that explores methodologies for using Materials Studio, Lammps and Gromacs in the same place. It will be beneficial for students, researchers and scientists working in the field of molecular dynamics simulation.
Detailed explanation of basic commands and modules of Materials Studio, Lammps and Gromacs
Shows how Materials Studio, Lammps and Gromacs predict mechanical, thermal, electrical and optical properties of nanocomposites
Uses case studies to show which software should be used to solve a variety of nanoscale modelling problems
Автор: Alexander Heinecke; Wolfgang Eckhardt; Martin Hors Название: Supercomputing for Molecular Dynamics Simulations ISBN: 331917147X ISBN-13(EAN): 9783319171470 Издательство: Springer Рейтинг: Цена: 6986.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Описание: This work presents modern implementations of relevant molecular dynamics algorithms using ls1 mardyn, a simulation program for engineering applications. The text focuses strictly on HPC-related aspects, covering implementation on HPC architectures, taking Intel Xeon and Intel Xeon Phi clusters as representatives of current platforms.
Автор: Fumiko Yonezawa Название: Molecular Dynamics Simulations ISBN: 3642847153 ISBN-13(EAN): 9783642847158 Издательство: Springer Рейтинг: Цена: 16769.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Описание: Our theme, molecular dynamics (MD) simulations, certainly fulfills this requirement, be- cause the field is developing at a remarkable pace and its future is considered almost boundless. For almost 35 years since then, MD methods, together with Monte Carlo methods, have played major parts in the drama of computer simulations.
Название: Industrial Applications of Molecular Simulations ISBN: 0367382113 ISBN-13(EAN): 9780367382117 Издательство: Taylor&Francis Рейтинг: Цена: 9798.00 р. Наличие на складе: Поставка под заказ.
Описание:
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 future, the question remains as to how these methods can be further integrated into the R&D value chain, bridging the gap from engineering to manufacturing.
Using successful case studies as a framework, Industrial Applications of Molecular Simulations demonstrates the capability of molecular modeling to tackle problems of industrial relevance. This book presents a wide range of various modeling techniques, including methods based on quantum or classical mechanics, molecular dynamics, Monte Carlo simulations, etc. It also explores a wide range of materials, from soft materials such as polymeric blends widely used in the chemical industry to hard or inorganic materials such as glasses and alumina.
Features
Demonstrates how modeling can solve everyday problems for scientists in industry
Provides a broad overview of theoretical approaches
Presents a wide range of applications in areas such as materials research, catalysis, pharmaceutical development and electronics
Emphasizes the relationship between theory and experiments
Описание: This thesis presents an experimental study of the ultrafast molecular dynamics of CO_2^+ that are induced by a strong, near-infrared, femtosecond laser pulse. Here, a first laser pulse fixes the molecule in space, such that the molecular dynamics can be studied as a function of the molecular geometry with a second laser pulse.
Автор: R. Daudel; J.P. Korb; J.P. Lemaistre; J. Maruani Название: Structure and Dynamics of Molecular Systems ISBN: 9027719772 ISBN-13(EAN): 9789027719775 Издательство: Springer Рейтинг: Цена: 24450.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Описание: This volume is the first of a set of two which contain the invited lectures given at the international seminar of the same title held at the Centre de Mecanique Ondulatoire Appliquee du Centre National de la Recherche Scientifique in Paris (France) from October 1983 to May 1985.
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