Chemistry

Innovations in Chemical Physics and Mesoscopy

Computational Multiscale Modeling of Multiphase Nanosystems
Theory and Applications

Alexander V. Vakhrushev, DSc

Computational Multiscale Modeling of Multiphase Nanosystems

Now on press
Pub Date: July 2017
Hardback Price: $159.95
Hard ISBN: 9781771885287
E-Book ISBN: 9781315207445
Pages: 402 pages with index
Binding Type: hardback
Series: Innovations in Chemical Physics and Mesoscopy
Notes: 273 b/w illustrations

Computational Multiscale Modeling of Multiphase Nanosystems: Theory and Applications presents a systematic description of the theory of multiscale modeling of nanotechnology applications in various fields of science and technology. The problems of computing nanoscale systems at different structural scales are defined, and algorithms are given for their numerical solutions by the quantum/continuum mechanics, molecular dynamics, and mesodynamics methods. Emphasis is given to the processes of the formation, movement, and interaction of nanoparticles; the formation of nanocomposites; and the processes accompanying the application of nanocomposites. The book concentrates on different types of nanosystems: solid, liquid, gaseous, and multi-phase, consisting of various elements interacting with each other, and with other elements of the nanosystem and with the environment. The book includes a large number of examples of numerical modeling of nanosystems.

Key features:

  • Presents a systematic description of the theory of multiscale modeling of nanotechnology applications in various fields of science and technology
  • Defines he problems of computing nanoscale systems at different structural scales
  • Emphasizes the processes of the formation, movement, and interaction of nanoparticles, the formation of nanocomposites, and the processes accompanying the application of nanocomposites
  • Concentrates on different types of nanosystems: solid, liquid, gaseous, and multi-phase, consisting of various elements interacting with each other, and with other elements of the nanosystem and with the environment
  • Includes a large number of examples of numerical modeling of nanosystems
The valuable information presented here will be useful to engineers, researchers, and postgraduate students engaged in the design and research in the field of nanotechnology.

CONTENTS:
Introduction

Chapter 1: Physical and Mathematical Models for Nanosystems Simulation
The Problem Statement
Quantum-Chemical Methods of Modeling of Nanosystems
Molecular Dynamics Methods for Modeling of Nanosystems
Mesodynamics Methods for Modeling of Nanoparticle Interaction and Motion
Continuum Mechanics Method

Chapter 2: Numerical Methods for Modeling of Nanosystems
Numerical Algorithms for the Solution of Quantum-Chemical Problems
Numerical Schemes of the Solution of the Molecular Dynamics Problems
Numerical Schemes for the Integration of the Mesodynamics Equations
Finite Element Algorithm of the Dispersion of Nanoparticles
Modelling of Nanocomposite Compaction by the Method of Finite Elements
Finite Element Algorithm for the Calculation of the Loading of Nanocomposites
The Program Codes for Multilevel Modeling

Chapter 3: Numerical Simulation of Nanoparticle Formation
Formation of Nanoparticles During the Condensation in a Gaseous Phase
Probabilistic Laws of Distribution of Nanoparticle Structural Characteristics
The Formation of Multicomponent Nanoparticles Consisting of Molecules
Modelling Nanoparticle Dispersion
Modelling Nanoparticle Dispersion by the Molecular Dynamics Method

Chapter 4: Numerical Simulation of Nanosystem Formation
Simulation of Nanoelements Interactions and Self-Assembling
Simulation of Electrodeposition of Metal Matrix Nanocomposite Coatings
Simulation of Formation of Superficial Nanoheterostructures
Simulation of Nanowhiskers Formation
Simulation of Quantum Dots Formation

Chapter 5: Numerical Simulation of Nanosystem Properties
Calculation of Nanostreams Properties
Modelling of Absorption Properties of Carbon Nanocontainers for Gas Storage
Calculation of Nanoparticle Elasticity Properties
Calculation of Micro Cracks Properties with Nanoparticles
Calculation of Thermal Conductivity of Nanosystems

Epilogue

Index


About the Authors / Editors:
Alexander V. Vakhrushev, DSc
Professor, M.T. Kalashnikov Izhevsk State Technical University, Izhevsk, Russia; Head, Department of Nanotechnology and Microsystems of Kalashnikov Izhevsk State Technical University, Russia

Alexander V. Vakhrushev, DSc, is a professor at the M.T. Kalashnikov Izhevsk State Technical University in Izhevsk, Russia, where he teaches theory, calculating, and design of nano- and microsystems. He is also the Chief Researcher of the Department of Information-Measuring Systems of the Institute of Mechanics of the Ural Branch of the Russian Academy of Sciences and Head of the Department of Nanotechnology and Microsystems of Kalashnikov Izhevsk State Technical University. He is a Corresponding Member of the Russian Engineering Academy. He has over 400 publications to his name, including monographs, articles, reports, reviews, and patents. He has received several awards, including an Academician A. F. Sidorov Prize from the Ural Division of the Russian Academy of Sciences for significant contribution to the creation of the theoretical fundamentals of physical processes taking place in multi-level nanosystems and Honorable Scientist of the Udmurt Republic. He is currently a member of editorial board of several journals, including Computational Continuum Mechanics, Chemical Physics and Mesoscopia, and Nanobuild. His research interests include multiscale mathematical modeling of physical-chemical processes into the nano-hetero systems at nano-, micro- and macro-levels; static and dynamic interaction of nanoelements; and basic laws relating the structure and macro characteristics of nano-hetero structures.




Follow us for the latest from Apple Academic Press:
Copyright © 2017 Apple Academic Press Inc. All Rights Reserved.