Principles of Multiscale Modeling

Principles of Multiscale Modeling
Author: Weinan E
Publisher: Cambridge University Press
Total Pages: 485
Release: 2011-07-07
Genre: Mathematics
ISBN: 1107096545

A systematic discussion of the fundamental principles, written by a leading contributor to the field.

Multi-scale Phenomena in Complex Fluids

Multi-scale Phenomena in Complex Fluids
Author: Thomas Y. Hou
Publisher: World Scientific
Total Pages: 379
Release: 2009
Genre: Science
ISBN: 9814273252

Multi-Scale Phenomena in Complex Fluids is a collection of lecture notes delivered during the ªrst two series of mini-courses from "Shanghai Summer School on Analysis and Numerics in Modern Sciences," which was held in 2004 and 2006 at Fudan University, Shanghai, China. This review volume of 5 chapters, covering various fields in complex fluids, places emphasis on multi-scale modeling, analyses and simulations. It will be of special interest to researchers and graduate students who want to work in the field of complex fluids.

Multiscale Biomechanical Modeling of the Brain

Multiscale Biomechanical Modeling of the Brain
Author: Mark F. Horstemeyer
Publisher: Elsevier
Total Pages: 276
Release: 2021-11-02
Genre: Technology & Engineering
ISBN: 0128181443

Multiscale Biomechanical Modeling of the Brain discusses the constitutive modeling of the brain at various length scales (nanoscale, microscale, mesoscale, macroscale and structural scale). In each scale, the book describes the state-of-the- experimental and computational tools used to quantify critical deformational information at each length scale. Then, at the structural scale, several user-based constitutive material models are presented, along with real-world boundary value problems. Lastly, design and optimization concepts are presented for use in occupant-centric design frameworks. This book is useful for both academia and industry applications that cover basic science aspects or applied research in head and brain protection. The multiscale approach to this topic is unique, and not found in other books. It includes meticulously selected materials that aim to connect the mechanistic analysis of the brain tissue at size scales ranging from subcellular to organ levels. Presents concepts in a theoretical and thermodynamic framework for each length scale Teaches readers not only how to use an existing multiscale model for each brain but also how to develop a new multiscale model Takes an integrated experimental-computational approach and gives structured multiscale coverage of the problems

Multiscale Modeling for Process Safety Applications

Multiscale Modeling for Process Safety Applications
Author: Arnab Chakrabarty
Publisher: Butterworth-Heinemann
Total Pages: 446
Release: 2015-11-29
Genre: Technology & Engineering
ISBN: 0123972833

Multiscale Modeling for Process Safety Applications is a new reference demonstrating the implementation of multiscale modeling techniques on process safety applications. It is a valuable resource for readers interested in theoretical simulations and/or computer simulations of hazardous scenarios. As multi-scale modeling is a computational technique for solving problems involving multiple scales, such as how a flammable vapor cloud might behave if ignited, this book provides information on the fundamental topics of toxic, fire, and air explosion modeling, as well as modeling jet and pool fires using computational fluid dynamics. The book goes on to cover nanomaterial toxicity, QPSR analysis on relation of chemical structure to flash point, molecular structure and burning velocity, first principle studies of reactive chemicals, water and air reactive chemicals, and dust explosions. Chemical and process safety professionals, as well as faculty and graduate researchers, will benefit from the detailed coverage provided in this book. - Provides the only comprehensive source addressing the use of multiscale modeling in the context of process safety - Bridges multiscale modeling with process safety, enabling the reader to understand mapping between problem detail and effective usage of resources - Presents an overall picture of addressing safety problems in all levels of modeling and the latest approaches to each in the field - Features worked out examples, case studies, and a question bank to aid understanding and involvement for the reader

Practical Aspects of Computational Chemistry

Practical Aspects of Computational Chemistry
Author: Jerzy Leszczynski
Publisher: Springer Science & Business Media
Total Pages: 468
Release: 2009-10-03
Genre: Science
ISBN: 9048126878

"Practical Aspects of Computational Chemistry" presents contributions on a range of aspects of Computational Chemistry applied to a variety of research fields. The chapters focus on recent theoretical developments which have been used to investigate structures and properties of large systems with minimal computational resources. Studies include those in the gas phase, various solvents, various aspects of computational multiscale modeling, Monte Carlo simulations, chirality, the multiple minima problem for protein folding, the nature of binding in different species and dihydrogen bonds, carbon nanotubes and hydrogen storage, adsorption and decomposition of organophosphorus compounds, X-ray crystallography, proton transfer, structure-activity relationships, a description of the REACH programs of the European Union for chemical regulatory purposes, reactions of nucleic acid bases with endogenous and exogenous reactive oxygen species and different aspects of nucleic acid bases, base pairs and base tetrads.

Multiscale Thermo-Dynamics

Multiscale Thermo-Dynamics
Author: Michal Pavelka
Publisher: Walter de Gruyter GmbH & Co KG
Total Pages: 294
Release: 2018-08-06
Genre: Science
ISBN: 3110350955

One common feature of new emerging technologies is the fusion of the very small (nano) scale and the large scale engineering. The classical environment provided by single scale theories, as for instance by the classical hydrodynamics, is not anymore satisfactory. The main challenge is to keep the important details while still be able to keep the overall picture and simplicity. It is the thermodynamics that addresses this challenge. Our main reason for writing this book is to explain such general viewpoint of thermodynamics and to illustrate it on a very wide range of examples. Contents Levels of description Hamiltonian mechanics Irreversible evolution Reversible and irreversible evolution Multicomponent systems Contact geometry Appendix: Mathematical aspects

Numerical Techniques for Direct and Large-Eddy Simulations

Numerical Techniques for Direct and Large-Eddy Simulations
Author: Xi Jiang
Publisher: CRC Press
Total Pages: 284
Release: 2016-04-19
Genre: Mathematics
ISBN: 1420075799

Compared to the traditional modeling of computational fluid dynamics, direct numerical simulation (DNS) and large-eddy simulation (LES) provide a very detailed solution of the flow field by offering enhanced capability in predicting the unsteady features of the flow field. In many cases, DNS can obtain results that are impossible using any other me

Classical And Quantum Dynamics In Condensed Phase Simulations: Proceedings Of The International School Of Physics

Classical And Quantum Dynamics In Condensed Phase Simulations: Proceedings Of The International School Of Physics
Author: Bruce J Berne
Publisher: World Scientific
Total Pages: 881
Release: 1998-06-17
Genre: Science
ISBN: 9814496057

The school held at Villa Marigola, Lerici, Italy, in July 1997 was very much an educational experiment aimed not just at teaching a new generation of students the latest developments in computer simulation methods and theory, but also at bringing together researchers from the condensed matter computer simulation community, the biophysical chemistry community and the quantum dynamics community to confront the shared problem: the development of methods to treat the dynamics of quantum condensed phase systems.This volume collects the lectures delivered there. Due to the focus of the school, the contributions divide along natural lines into two broad groups: (1) the most sophisticated forms of the art of computer simulation, including biased phase space sampling schemes, methods which address the multiplicity of time scales in condensed phase problems, and static equilibrium methods for treating quantum systems; (2) the contributions on quantum dynamics, including methods for mixing quantum and classical dynamics in condensed phase simulations and methods capable of treating all degrees of freedom quantum-mechanically.

Plasma Instabilities and Nonlinear Effects

Plasma Instabilities and Nonlinear Effects
Author: A. Hasegawa
Publisher: Springer Science & Business Media
Total Pages: 229
Release: 2012-12-06
Genre: Science
ISBN: 3642659802

In recent years the significant progress in satellite-based observations of plasma states and associated electromagnetic phenomena in space has resulted in the accumulation of much evidence of various plasma instabilities. Today plasma instabilities are believed to be responsible for electromagnetic radiation as well as for many of the macroscopic dynamics of plasmas in space. Most students who begin to study plasma physics are intrigued by the unstable nature of plasmas compared with other states of matter; however, they often become frustrated because there are so many in stabilities. Such frustration explains in part why there is no textbook which treats this subject exclusively. A description of plasma instabilities in a systematic way is nontrivial and takes a pertinacious effort. This book is an attempt to provide a basic introduction on the subject and covers most of the important instabilities. However, the author must apologize for any omission of references to contributions of individuals who deserve more credit. The reader is assumed to have a general knowledge of plasma physics obtainable in an undergraduate course. The book is intended to be used as a reference text on the subject of plasma instabilities at the under graduate level as well as for a text in a special course in graduate school. Because the book is part of a series on physics and chemistry in space, emphasis is placed on plasma instabilities relevant in space plasmas.

Computational Modelling of Nanomaterials

Computational Modelling of Nanomaterials
Author: Panagiotis Grammatikopoulos
Publisher: Elsevier
Total Pages: 246
Release: 2020-09-30
Genre: Technology & Engineering
ISBN: 0128214988

Due to their small size and their dependence on very fast phenomena, nanomaterials are ideal systems for computational modelling. This book provides an overview of various nanosystems classified by their dimensions: 0D (nanoparticles, QDs, etc.), 1D (nanowires, nanotubes), 2D (thin films, graphene, etc.), 3D (nanostructured bulk materials, devices). Fractal dimensions, such as nanoparticle agglomerates, percolating films and combinations of materials of different dimensionalities are also covered (e.g. epitaxial decoration of nanowires by nanoparticles, i.e. 0D+1D nanomaterials). For each class, the focus will be on growth, structure, and physical/chemical properties. The book presents a broad range of techniques, including density functional theory, molecular dynamics, non-equilibrium molecular dynamics, finite element modelling (FEM), numerical modelling and meso-scale modelling. The focus is on each method's relevance and suitability for the study of materials and phenomena in the nanoscale. This book is an important resource for understanding the mechanisms behind basic properties of nanomaterials, and the major techniques for computational modelling of nanomaterials. - Explores the major modelling techniques used for different classes of nanomaterial - Assesses the best modelling technique to use for each different type of nanomaterials - Discusses the challenges of using certain modelling techniques with specific nanomaterials