1st Edition

Computational Multiscale Modeling of Multiphase Nanosystems
Theory and Applications

ISBN 9781774636701
Published March 31, 2021 by Apple Academic Press
402 Pages 273 B/W Illustrations

USD $54.95

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Book Description

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.

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.

Table of Contents

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

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

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

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

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

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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 at the Institute of Mechanics of the Ural Branch of the Russian Academy of Sciences, and Head of 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 the editorial boards of journals 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.