The book focuses on correlation of mechanical behavior with structural evaluation and the underlying mechanism through molecular dynamics technique using Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) platform. It also gives idea...Lasīt vairāk
Julien Clinton Sprott, William Graham Hoover, Carol Griswold Hoover
(Izdošanas datums: 30-Jan-2023, Hardback, Izdevniecība: World Scientific Publishing Co Pte Ltd, ISBN-13: 9789811263569)
A recent development is the discovery that simple systems of equations can have chaotic solutions in which small changes in initial conditions have a large effect on the outcome, rendering the corresponding experiments effectively irreproducible and...Lasīt vairāk
Written by the leading experts and active practitioners from across the world, this book provides a comprehensive review of the fundamentals and practical applications of atomistic simulations of inorganic glasses. After providing a concise overvi...Lasīt vairāk
This work presents three chapters, each of which detail a recent advancement in the field of molecular dynamics simulations research. Chapter One describes the molecular dynamics method to simulate the transport processes in nanofluids and the molec...Lasīt vairāk
This book will be beneficial for students, researchers and scientists working in the field of molecular dynamics simulation. In this book, Materials Studio software developed by Accelrys, a software company headquartered in the United States, has be...Lasīt vairāk
(Izdošanas datums: 03-May-2018, Hardback, Izdevniecība: World Scientific Publishing Co Pte Ltd, ISBN-13: 9789813232525)
The Hoovers provide an example-based treatment of numerical methods for atomistic and continuum simulations of systems at and away from equilibrium, but focus mostly on non-equilibrium systems, and stress the use of tools from dynamical systems t...Lasīt vairāk
Sērija : Peking University-world Scientific Advanced Physics Series
(Izdošanas datums: 08-Mar-2018, Hardback, Izdevniecība: World Scientific Publishing Co Pte Ltd, ISBN-13: 9789813230446)
This book provides a relatively complete introduction to the methods used in computational condensed matter. A wide range of electronic structure theories are introduced, including traditional quantum chemistry methods, density functional theory, man...Lasīt vairāk
Molecular dynamics simulations have become instrumental in replacing our view of proteins as relatively rigid structures with the realization that they were dynamic systems, whose internal motions play a functional role. Over the years, such simul...Lasīt vairāk
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, t...Lasīt vairāk
This book is divided in two parts. Part I provides a brief but accurate summary of all the basic ideas, theories, methods, and conspicuous results of structure analysis and molecular modelling of the condensed phases of organic compounds: quantum che...Lasīt vairāk
(Izdošanas datums: 19-Mar-2013, Other digital carrier, Izdevniecība: Wiley-VCH Verlag GmbH, ISBN-13: 9783527671816)
Many books explain the theory of atomistic computer simulations; this book teaches you how to run them This introductory how to title enables readers to understand, plan, run, and analyze their own independent atomistic simulat...Lasīt vairāk
Ab initio molecular dynamics revolutionized the field of realistic computer simulation of complex molecular systems and processes, including chemical reactions, by unifying molecular dynamics and electronic structure theory. This text provides a pres...Lasīt vairāk
(Izdošanas datums: 01-Aug-2012, Hardback, Izdevniecība: Springer-Verlag Berlin and Heidelberg GmbH & Co. K, ISBN-13: 9783642286186)
Materials sciences relate the macroscopic properties of materials to their microscopic structure and postulate the need for holistic multiscale research. The investigation of shape memory alloys is a prime example in this regard. This particular clas...Lasīt vairāk
There is a continuing growth of interest in the computer simulation of materials at the atomic scale, using a variety of academic and commercial computer programs. In all such programs there is some physical model of the inter-atomic forces, which ma...Lasīt vairāk
The Laboratory of Radiation Biology of the Joint Institute for Nuclear Research invited scientists and other members of the computer molecular simulation community to Dubna, near Moscow, in September 2008 to share insights, mainly regarding the simul...Lasīt vairāk
A number of computational approaches and methods for modeling energy flow in proteins and other molecular machines are described within the general themes of energy transduction in molecular motors, molecular dynamics-based methods and normal mode-ba...Lasīt vairāk
(Izdošanas datums: 30-Apr-2009, Hardback, Izdevniecība: Cambridge University Press, ISBN-13: 9780521898638)
Ab initio molecular dynamics revolutionized the field of realistic computer simulation of complex molecular systems and processes, including chemical reactions, by unifying molecular dynamics and electronic structure theory. This book provides the fi...Lasīt vairāk
This book provides an in-depth overview of all of the coarse-grained schemes developed for condensed phase and biomolecular systems. Each chapter focuses on specific examples of coarse-graining methodologies and presents results for a variety of comp...Lasīt vairāk
Dramatically Accelerate the Biomolecular Simulation Process Without Losing AccuracyReal-Time Biomolecular Simulations provides you with proven strategies for shortening the time between product research, breakthrough, and introductio...Lasīt vairāk
