Multiscale Modeling of Particle Interactions
Multiscale Modeling of Particle Interactions

Author: Michael King

Publisher: John Wiley & Sons

Published: 2010-03-30

Total Pages: 398

ISBN-13: 047057982X

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Discover how the latest computational tools are building our understanding of particle interactions and leading to new applications With this book as their guide, readers will gain a new appreciation of the critical role that particle interactions play in advancing research and developing new applications in the biological sciences, chemical engineering, toxicology, medicine, and manufacturing technology The book explores particles ranging in size from cations to whole cells to tissues and processed materials. A focus on recreating complex, real-world dynamical systems helps readers gain a deeper understanding of cell and tissue mechanics, theoretical aspects of multiscale modeling, and the latest applications in biology and nanotechnology. Following an introductory chapter, Multiscale Modeling of Particle Interactions is divided into two parts: Part I, Applications in Nanotechnology, covers: Multiscale modeling of nanoscale aggregation phenomena: applications in semiconductor materials processing Multiscale modeling of rare events in self-assembled systems Continuum description of atomic sheets Coulombic dragging and mechanical propelling of molecules in nanofluidic systems Molecular dynamics modeling of nanodroplets and nanoparticles Modeling the interactions between compliant microcapsules and patterned surfaces Part II, Applications in Biology, covers: Coarse-grained and multiscale simulations of lipid bilayers Stochastic approach to biochemical kinetics In silico modeling of angiogenesis at multiple scales Large-scale simulation of blood flow in microvessels Molecular to multicellular deformation during adhesion of immune cells under flow Each article was contributed by one or more leading experts and pioneers in the field. All readers, from chemists and biologists to engineers and students, will gain new insights into how the latest tools in computational science can improve our understanding of particle interactions and support the development of novel applications across the broad spectrum of disciplines in biology and nanotechnology.

Kinetic Monte Carlo Models for Crystal Defects
Kinetic Monte Carlo Models for Crystal Defects

Author: Kyle Louis Golenbiewski

Publisher:

Published: 2016

Total Pages: 71

ISBN-13:

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Kinetic Monte Carlo algorithms have become an increasingly popular means to simulate stochastic processes since their inception in the 1960's. One area of particular interest is their use in simulations of crystal growth and evolution in which atoms are deposited on, or hop between, predefined lattice locations with rates depending on a crystal's conguration. Two such applications are heteroepitaxial thin films and grain boundary migration. Heteroepitaxial growth involves depositing one material onto another with a different lattice spacing. This misfit leads to long-range elastic stresses that affect the behavior of the film. Grain boundary migration, on the other hand, describes how the interface between oriented crystals evolves under a driving force. In ideal grain growth, migration is driven by curvature of the grain boundaries in which the boundaries move towards their center of curvature. This results in a reduction of the total grain boundary surface area of the system, and therefore the total energy of the system. We consider both applications here. Specically, we extend the analysis of an Energy Localization Approximation applied to Kinetic Monte Carlo simulations of two-dimensional film growth to a three-dimensional setting. We also propose a Kinetic Monte Carlo model for grain boundary migration in the case of arbitrarily oriented face-centered cubic crystals.

The Langevin and Generalised Langevin Approach to the Dynamics of Atomic, Polymeric and Colloidal Systems
The Langevin and Generalised Langevin Approach to the Dynamics of Atomic, Polymeric and Colloidal Systems

Author: Ian Snook

Publisher: Elsevier

Published: 2006-12-11

Total Pages: 321

ISBN-13: 008046792X

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The Langevin and Generalised Langevin Approach To The Dynamics Of Atomic, Polymeric And Colloidal Systems is concerned with the description of aspects of the theory and use of so-called random processes to describe the properties of atomic, polymeric and colloidal systems in terms of the dynamics of the particles in the system. It provides derivations of the basic equations, the development of numerical schemes to solve them on computers and gives illustrations of application to typical systems.Extensive appendices are given to enable the reader to carry out computations to illustrate many of the points made in the main body of the book. * Starts from fundamental equations* Gives up-to-date illustration of the application of these techniques to typical systems of interest* Contains extensive appendices including derivations, equations to be used in practice and elementary computer codes

An Off-lattice Kinetic Monte Carlo Framework for Long-time Atomistic Simulations
An Off-lattice Kinetic Monte Carlo Framework for Long-time Atomistic Simulations

Author: Julien L. Luzzatto

Publisher:

Published: 2023

Total Pages: 0

ISBN-13:

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The goal of this thesis is to develop an off-lattice Kinetic Monte Carlo (KMC) framework to simulate the atomistic dynamics of materials at extreme conditions over long time scales. Despite the dramatic increase in computational power over the last few decades, rigorous approaches such as classical Molecular Dynamics (MD) techniques cannot access the engineering and experimental time scales due to the fundamental scaling limitation constrained by atomic vibrations. KMC approaches are powerful stochastic computational techniques that focus on the simulation of rare atomistic events in order to analyze the coarse-grained dynamics of condensed matter systems and replicate non-equilibrium phenomena in a statistical fashion. However, their application to problems at extreme conditions -- such as those encountered in materials science under high pressure, temperature, and radiation -- has been limited by the complexity of atomistic interactions, by the variability and instability of underlying structures, and by the computational cost of simulating large systems over sufficiently long time-scales. To address such challenges, this thesis proposes an off-lattice, modular and scalable KMC framework that features adaptive inferred structures, efficient process sampling and dynamic rate constant calculations, together with the corresponding Julia implementation. The developed KMC framework is justified theoretically, described step-by-step methodologically, and then validated against MD results for early-time dynamics.

Handbook of Materials Modeling
Handbook of Materials Modeling

Author: Sidney Yip

Publisher: Springer Science & Business Media

Published: 2007-11-17

Total Pages: 2903

ISBN-13: 1402032862

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The first reference of its kind in the rapidly emerging field of computational approachs to materials research, this is a compendium of perspective-providing and topical articles written to inform students and non-specialists of the current status and capabilities of modelling and simulation. From the standpoint of methodology, the development follows a multiscale approach with emphasis on electronic-structure, atomistic, and mesoscale methods, as well as mathematical analysis and rate processes. Basic models are treated across traditional disciplines, not only in the discussion of methods but also in chapters on crystal defects, microstructure, fluids, polymers and soft matter. Written by authors who are actively participating in the current development, this collection of 150 articles has the breadth and depth to be a major contributor toward defining the field of computational materials. In addition, there are 40 commentaries by highly respected researchers, presenting various views that should interest the future generations of the community. Subject Editors: Martin Bazant, MIT; Bruce Boghosian, Tufts University; Richard Catlow, Royal Institution; Long-Qing Chen, Pennsylvania State University; William Curtin, Brown University; Tomas Diaz de la Rubia, Lawrence Livermore National Laboratory; Nicolas Hadjiconstantinou, MIT; Mark F. Horstemeyer, Mississippi State University; Efthimios Kaxiras, Harvard University; L. Mahadevan, Harvard University; Dimitrios Maroudas, University of Massachusetts; Nicola Marzari, MIT; Horia Metiu, University of California Santa Barbara; Gregory C. Rutledge, MIT; David J. Srolovitz, Princeton University; Bernhardt L. Trout, MIT; Dieter Wolf, Argonne National Laboratory.

Handbook of Crystal Growth
Handbook of Crystal Growth

Author: Tatau Nishinaga

Publisher: Elsevier

Published: 2014-11-04

Total Pages: 1216

ISBN-13: 0444593764

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Volume IAHandbook of Crystal Growth, 2nd Edition (Fundamentals: Thermodynamics and Kinetics) Volume IA addresses the present status of crystal growth science, and provides scientific tools for the following volumes: Volume II (Bulk Crystal Growth) and III (Thin Film Growth and Epitaxy). Volume IA highlights thermodynamics and kinetics. After historical introduction of the crystal growth, phase equilibria, defect thermodynamics, stoichiometry, and shape of crystal and structure of melt are described. Then, the most fundamental and basic aspects of crystal growth are presented, along with the theories of nucleation and growth kinetics. In addition, the simulations of crystal growth by Monte Carlo, ab initio-based approach and colloidal assembly are thoroughly investigated. Volume IBHandbook of Crystal Growth, 2nd Edition (Fundamentals: Transport and Stability) Volume IB discusses pattern formation, a typical problem in crystal growth. In addition, an introduction to morphological stability is given and the phase-field model is explained with comparison to experiments. The field of nanocrystal growth is rapidly expanding and here the growth from vapor is presented as an example. For the advancement of life science, the crystal growth of protein and other biological molecules is indispensable and biological crystallization in nature gives many hints for their crystal growth. Another subject discussed is pharmaceutical crystal growth. To understand the crystal growth, in situ observation is extremely powerful. The observation techniques are demonstrated. Volume IA Explores phase equilibria, defect thermodynamics of Si, stoichiometry of oxides and atomistic structure of melt and alloys Explains basic ideas to understand crystal growth, equilibrium shape of crystal, rough-smooth transition of step and surface, nucleation and growth mechanisms Focuses on simulation of crystal growth by classical Monte Carlo, ab-initio based quantum mechanical approach, kinetic Monte Carlo and phase field model. Controlled colloidal assembly is presented as an experimental model for crystal growth. Volume IIB Describes morphological stability theory and phase-field model and comparison to experiments of dendritic growth Presents nanocrystal growth in vapor as well as protein crystal growth and biological crystallization Interprets mass production of pharmaceutical crystals to be understood as ordinary crystal growth and explains crystallization of chiral molecules Demonstrates in situ observation of crystal growth in vapor, solution and melt on the ground and in space