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Computational Characterisation of Gold Nanocluster Structures (Springer Theses)
by Andrew James LogsdailIn this thesis, Andrew Logsdail demonstrates that computational chemistry is a powerful tool in contemporary nanoscience, complementing experimental observations and helping guide future experiments. The aim of this particular PhD is to further our understanding of structural and compositional preferences in gold nanoparticles, as well as the compositional and chemical ordering preferences in bimetallic nanoalloys formed with other noble metals, such as palladium and platinum. Highlights include: calculations of the structural preferences and optical-response of gold nanoparticles and gold-containing nanoalloys; the design and implementation of novel numerical algorithms for the structural characterisation of gold nanoparticles from electron microscopy images; and electronic structure calculations investigating the interaction of gold nanoparticles with graphene and graphite substrates. The results presented here have significant implications for future research on the chemical and physical properties of gold-based nanoparticles and are of interest to many researchers working on experimental and theoretical aspects of nanoscience.
Computational Chemistry Methodology in Structural Biology and Materials Sciences
by Tanmoy Chakraborty, Prabhat Ranjan and Anand PandeyComputational Chemistry Methodology in Structural Biology and Materials Sciences provides a selection of new research in theoretical and experimental chemistry, focusing on topics in the materials science and biological activity. Part 1, on Computational Chemistry Methodology in Biological Activity, of the book emphasizes presents new developments in the domain of theoretical and computational chemistry and its applications to bioactive molecules. It looks at various aspects of density functional theory and other issues. Part 2, on Computational Chemistry Methodology in Materials Science, presents informative new research on computational chemistry as applied to materials science. The wide range of topics regarding the application of theoretical and experimental chemistry and materials science and biological domain will be valuable in the context of addressing contemporary research problems.
Computational Chemistry: Introduction to the Theory and Applications of Molecular and Quantum Mechanics
by Errol G. LewarsThis is the third edition of the successfultext-reference book that covers computational chemistry. It features changes tothe presentation of key concepts and includes revised and new material withseveral expanded exercises at various levels such as 'harder questions' forthose ready to be tested in greater depth -this aspect is absent from other textbooks in the field. Although introductoryand assuming no prior knowledge of computational chemistry, it covers theessential aspects of the subject. There are several introductory textbooks oncomputational chemistry; this one is (as in its previous editions) aunique textbook in the field with copious exercises(and questions) and solutions with discussions. Noteworthy is the fact that itis the only book at the introductory level that shows in detail yet clearly howmatrices are used in one important aspect of computational chemistry. Italso serves as an essential guide forresearchers, and as a reference book.
Computational Chemistry: Introduction to the Theory and Applications of Molecular and Quantum Mechanics
by Errol G. LewarsThis corrected second edition contains new material which includes solvent effects, the treatment of singlet diradicals, and the fundamentals of computaional chemistry. "Computational Chemistry: Introduction to the Theory and Applications of Molecular and Quantum Mechanics" is an invaluable tool for teaching and researchers alike. The book provides an overview of the field, explains the basic underlying theory at a meaningful level that is not beyond beginners, and it gives numerous comparisons of different methods with one another and with experiment. The following concepts are illustrated and their possibilities and limitations are given: - potential energy surfaces; - simple and extended Hueckel methods; - ab initio, AM1 and related semiempirical methods; - density functional theory (DFT). Topics are placed in a historical context, adding interest to them and removing much of their apparently arbitrary aspect. The large number of references, to all significant topics mentioned, should make this book useful not only to undergraduates but also to graduate students and academic and industrial researchers.
Computational Chemistry: Introduction to the Theory and Applications of Molecular and Quantum Mechanics
by Errol G. LewarsThis is the fourth edition of the successful textbook on computational chemistry which continues to provide a comprehensive introduction to the theory and practice of computational chemistry. Notable updates include a review of references up to mid-2023, encompassing recent developments in scientific journals, books, and software. The evolving prominence of density functional theory (DFT) is emphasized, and attention is given to the increasing application of artificial intelligence in computational chemistry. The book maintains key features from the previous edition, delving into the mathematical intricacies of ab initio and density functional methods at an introductory level. Clear explanations of matrix methods are provided, offering a direct approach to obtaining energy levels and molecular orbitals. Additionally, each chapter includes sets of "Easier" and "Harder" drill questions, with suggested answers at the end of the book, enhancing the learning experience. The book is intended for upper-year undergraduate and graduate students studying computational and theoretical chemistry and for self-study by researchers in universities and industry to whom computational chemistry may be useful.
Computational Chemogenomics (Methods in Molecular Biology #1825)
by J. B. BrownThis thorough book provides a collection of techniques used in the emerging field of computational chemogenomics, which is an integration of chemoinformatics, bioinformatics, computer science, statistics, automated pattern recognition and modeling, database usage with data retrieval, and systems integration. Beginning with a section on public chemogenomic data resources, the volume continues by delving into the fundamentals of chemoinformatics, bioinformatics, and chemogenomic data processing. After the reader is comfortable with a core skillset, the volume introduces techniques to analyze specific proteins or compound structures and statistical pattern recognition techniques. Later chapters describe the future of chemogenomics including applications to medical care. Written for the highly successful Methods in Molecular Biology series, chapters include the kind of detailed implementation advice that serves as an ideal guide in the lab. Practical and authoritative, Computational Chemogenomics will greatly aid experimental sciences who are novices to data processing and modeling, as well as those with computationally-oriented backgrounds wishing to engage in this scientific area, which is continually growing and expected to contribute to industry, academic, and government research projects.
Computational Colour Science Using MATLAB
by Caterina Ripamonti Vien Cheung Stephen WestlandComputational Colour Science Using MATLAB 2nd Edition offers a practical, problem-based approach to colour physics. The book focuses on the key issues encountered in modern colour engineering, including efficient representation of colour information, Fourier analysis of reflectance spectra and advanced colorimetric computation. Emphasis is placed on the practical applications rather than the techniques themselves, with material structured around key topics. These topics include colour calibration of visual displays, computer recipe prediction and models for colour-appearance prediction.Each topic is carefully introduced at three levels to aid student understanding. First, theoretical ideas and background information are discussed, then explanations of mathematical solutions follow and finally practical solutions are presented using MATLAB. The content includes:A compendium of equations and numerical data required by the modern colour and imaging scientist.Numerous examples of solutions and algorithms for a wide-range of computational problems in colour science.Example scripts using the MATLAB programming language.This 2nd edition contains substantial new and revised material, including three innovative chapters on colour imaging, psychophysical methods, and physiological colour spaces; the MATLAB toolbox has been extended with a professional, optimized, toolbox to go alongside the current teaching toolbox; and a java toolbox has been added which will interest users who are writing web applications and/or applets or mobile phone applications.Computational Colour Science Using MATLAB 2nd Edition is an invaluable resource for students taking courses in colour science, colour chemistry and colour physics as well as technicians and researchers working in the area. In addition, it acts a useful reference for professionals and researchers working in colour dependent industries such as textiles, paints, print & electronic imaging.Review from First Edition:"...highly recommended as a concise introduction to the practicalities of colour science..." (Color Technology, 2004)
Computational Continuum Mechanics
by Ahmed A. ShabanaThis updated text presents the theory of continuum mechanics using computational methods. The text covers a broad range of topics including general problems of large rotation and large deformations and the development and limitations of finite element formulations in solving such problems. Dr. Shabana introduces theories on motion kinematics, strain, forces, and stresses, and goes on to discuss linear and nonlinear constitutive equations, including viscoelastic and plastic constitutive models. General nonlinear continuum mechanics theory is used to develop small and large finite element formulations which correctly describe rigid body motion for use in engineering applications. This second edition features a new chapter that focuses on computational geometry and finite element analysis. This book is ideal for graduate and undergraduate students, professionals, and researchers who are interested in continuum mechanics.
Computational Design of Battery Materials (Topics in Applied Physics #150)
by Dorian A. H. HanaorThis book presents an essential survey of the state of the art in the application of diverse computational methods to the interpretation, prediction, and design of high-performance battery materials. Rechargeable batteries have become one of the most important technologies supporting the global transition from fossil fuels to renewable energy sources. Aided by the growth of high-performance computing and machine learning technologies, computational methods are being applied to design the battery materials of the future and pave the way to a more sustainable energy economy. In this contributed collection, leading battery material researchers from across the globe share their methods, insights, and expert knowledge in the application of computational methods for battery material design and interpretation. With chapters featuring an array of computational techniques applied to model the relevant properties of cathodes, anodes, and electrolytes, this book provides the ideal starting point for any researcher looking to integrate computational tools in the development of next-generation battery materials and processes.
Computational Design of Chemicals for the Control of Mosquitoes and Their Diseases (QSAR in Environmental and Health Sciences)
by James DevillersThere is a compelling need for new drugs and efficient treatments against mosquito-borne diseases. Environmentally safe, but effective insecticides that address the problems of resistance are required. Computational Design of Chemicals for the Control of Mosquitoes and Their Diseases explains how the search for new substances effective against mosquitoes and their diseases has benefited from the use of in silico techniques. QSAR modeling is suited to identify the key structural features and/or physicochemical properties explaining an activity and to propose candidate molecules for further evaluation by laboratory tests. Homology modeling is useful to approximate the 3D structure of proteins of interest. Pharmacophore modeling is a powerful means to capture the chemical features responsible for an activity and to identify new potentially active compounds via the virtual screening of databases. Fugacity modeling and a wealth of other modeling paradigms are useful for risk assessment in vector borne disease control.
Computational Design of Ligand Binding Proteins (Methods in Molecular Biology #1414)
by Barry L. StoddardThis volume provides acollection of protocols and approaches for the creation of novel ligand bindingproteins, compiled and described by many of today's leaders in the field ofprotein engineering. Chapters focus on modeling protein ligand bindingsites, accurate modeling of protein-ligand conformational sampling, scoring ofindividual docked solutions, structure-based design program such as ROSETTA,protein engineering, and additional methodological approaches. Examples of applicationsinclude the design of metal-binding proteins and light-induced ligand bindingproteins, the creation of binding proteins that also display catalyticactivity, and the binding of larger peptide, protein, DNA and RNAligands. Written in the highly successful Methods in MolecularBiology series format, chapters include introductions to theirrespective topics, lists of the necessary materials and reagents, step-by-step,readily reproducible laboratory protocols, and tips on troubleshooting and avoidingknown pitfalls.
Computational Design of Membrane Proteins (Methods in Molecular Biology #2315)
by Irina S. Moreira Miguel Machuqueiro Joana MourãoThis volume provides an overview of the current successes as well as pitfalls and caveats that are hindering the design of membrane proteins. Divided into six parts, chapters detail membrane transporter, FoldX force field, protein stability, G-Protein Coupled Receptors (GPCR) structures, transmembrane helices, membrane molecular dynamics (MD) simulations, pH-dependent protonation states, membrane permeability, and passive transport. Written in the highly successful Methods in Molecular Biology series format, chapters include introductions to their respective topics, lists of the necessary materials and reagents, step-by-step, readily reproducible laboratory protocols, and tips on troubleshooting and avoiding known pitfalls. Authoritative and cutting-edge, Computational Design of Membrane Proteins aims to ensure successful results in the further study of this vital field.
Computational Design: Technology, Cognition and Environments
by Michael J. Ostwald Ning Gu Rongrong YuNew computational design tools have evolved rapidly and been increasingly applied in the field of design in recent years, complimenting and even replacing the traditional design media and approaches. Design as both the process and product are changing due to the emergence and adoption of these new technologies. Understanding and assessing the impact of these new computational design environments on design and designers is important for advancing design in the contemporary context. Do these new computational environments support or hinder design creativity? How do those tools facilitate designers’ thinking? Such knowledge is also important for the future development of design technologies. Research shows that design is never a mysterious non-understandable process, for example, one general view is that design process shares a common analysis-synthesis-evaluation model, during which designers interact between design problem and solution spaces. Understanding designers’ thinking in different environments is the key to design research, education and practice. This book focuses on emerging computational design environments, whose impact on design and designers have not been comprehensively and systematically studied. It comprises three parts. The history and recent developments of computational design technologies are introduced in Part I. The main categories of technologies cover from computer-aided drafting and modelling tools, to visual programming and scripting tools for algorithmic design, to advanced interfaces and platforms for interactions between designers, between designers and computers, and between the virtual environment and the physical reality. To critically explore design thinking, especially in these new computational design environments, formal approaches to studying design thinking and design cognition are introduced and compared in Part II, drawing on literature and studies from the 70s to the current era. Part III concludes the book by exploring the impact of different computational design technologies on design and designers, using a series of case studies conducted by the author team building on their close collaboration over the past five years. The book offers new insights into designers’ thinking in the rapidly evolving computational design environments, which have not been critically and systematically studied and reported in the current literature. The book is meant for design researchers, educators and students, professional practitioners and consultants, as well as people who are interested in computational design in general.
Computational Developmental Psychology
by Thomas R. ShultzAn overview of the emerging discipline of computational developmental psychology, emphasizing the use of constructivist neural networks.
Computational Drug Discovery and Design (Methods in Molecular Biology #2714)
by Mohini Gore Umesh B. JagtapThis second edition provides new and updated methods and techniques for identification of drug target, binding sites prediction, high- throughput virtual screening, lead discovery and optimization, conformational sampling, prediction of pharmacokinetic properties using computer-based methodologies. Chapters also focus on the application of the latest artificial intelligence technologies for computer aided drug discovery. Written in the format of the highly successful Methods in Molecular Biology series, each chapter includes an introduction to the topic, lists necessary methods, includes tips on troubleshooting and known pitfalls, and step-by-step, readily reproducible protocols. Authoritative and cutting-edge, Computational Drug Discovery and Design, Second Edition aims to effectively utilize computational methodologies in discovery and design of novel drugs.
Computational Drug Discovery: Methods and Applications
by Vasanthanathan Poongavanam Vijayan RamaswamyComputational Drug Discovery A comprehensive resource that explains a wide array of computational technologies and methods driving innovation in drug discovery Computational Drug Discovery: Methods and Applications (2 volume set) covers a wide range of cutting-edge computational technologies and computational chemistry methods that are transforming drug discovery. The book delves into recent advances, particularly focusing on artificial intelligence (AI) and its application for protein structure prediction, AI-enabled virtual screening, and generative modeling for compound design. Additionally, it covers key technological advancements in computing such as quantum and cloud computing that are driving innovations in drug discovery. Furthermore, dedicated chapters that addresses the recent trends in the field of computer aided drug design, including ultra-large-scale virtual screening for hit identification, computational strategies for designing new therapeutic modalities like PROTACs and covalent inhibitors that target residues beyond cysteine are also presented. To offer the most up-to-date information on computational methods utilized in computational drug discovery, it covers chapters highlighting the use of molecular dynamics and other related methods, application of QM and QM/MM methods in computational drug design, and techniques for navigating and visualizing the chemical space, as well as leveraging big data to drive drug discovery efforts. The book is thoughtfully organized into eight thematic sections, each focusing on a specific computational method or technology applied to drug discovery. Authored by renowned experts from academia, pharmaceutical industry, and major drug discovery software providers, it offers an overview of the latest advances in computational drug discovery. Key topics covered in the book include: Application of molecular dynamics simulations and related approaches in drug discovery The application of QM, hybrid approaches such as QM/MM, and fragment molecular orbital framework for understanding protein-ligand interactions Adoption of artificial intelligence in pre-clinical drug discovery, encompassing protein structure prediction, generative modeling for de novo design, and virtual screening. Techniques for navigating and visualizing the chemical space, along with harnessing big data to drive drug discovery efforts. Methods for performing ultra-large-scale virtual screening for hit identification. Computational strategies for designing new therapeutic models, including PROTACs and molecular glues. In silico ADMET approaches for predicting a variety of pharmacokinetic and physicochemical endpoints. The role of computing technologies like quantum computing and cloud computing in accelerating drug discovery This book will provide readers an overview of the latest advancements in computational drug discovery and serve as a valuable resource for professionals engaged in drug discovery.
Computational EEG Analysis: Methods and Applications (Biological and Medical Physics, Biomedical Engineering)
by Chang-Hwan ImThis book introduces and reviews all of the currently available methods being used for computational electroencephalogram (EEG) analysis, from the fundamentals through to the state-of-the-art. The aim of the book is to help biomedical engineers and medical doctors who use EEG to better understand the methods and applications of computational EEG analysis from a single, well-organized resource. Following a brief introduction to the principles of EEG and acquisition techniques, the book is divided into two main sections. The first of these covers analysis methods, beginning with preprocessing, and then describing EEG spectral analysis, event-related potential analysis, source imaging and multimodal neuroimaging, and functional connectivity analysis. The following section covers application of EEG analysis to specific fields, including the diagnosis of psychiatric diseases and neurological disorders, brain-computer interfacing, and social neuroscience. Aimed at practicing medical specialists, engineers, researchers and advanced students, the book features contributions from world-renowned biomedical engineers working across a broad spectrum of computational EEG analysis techniques and EEG applications.
Computational Electromagnetics (Texts in Applied Mathematics #51)
by Thomas Rylander Par Ingelström Anders BondesonComputational Electromagnetics is a young and growing discipline, expanding as a result of the steadily increasing demand for software for the design and analysis of electrical devices. This book introduces three of the most popular numerical methods for simulating electromagnetic fields: the finite difference method, the finite element method and the method of moments. In particular it focuses on how these methods are used to obtain valid approximations to the solutions of Maxwell's equations, using, for example, "staggered grids" and "edge elements. " The main goal of the book is to make the reader aware of different sources of errors in numerical computations, and also to provide the tools for assessing the accuracy of numerical methods and their solutions. To reach this goal, convergence analysis, extrapolation, von Neumann stability analysis, and dispersion analysis are introduced and used frequently throughout the book. Another major goal of the book is to provide students with enough practical understanding of the methods so they are able to write simple programs on their own. To achieve this, the book contains several MATLAB programs and detailed description of practical issues such as assembly of finite element matrices and handling of unstructured meshes. Finally, the book aims at making the students well-aware of the strengths and weaknesses of the different methods, so they can decide which method is best for each problem. In this second edition, extensive computer projects are added as well as new material throughout. Reviews of previous edition: "The well-written monograph is devoted to students at the undergraduate level, but is also useful for practising engineers. " (Zentralblatt MATH, 2007)
Computational Electromagnetics and Model-Based Inversion: A Modern Paradigm for Eddy-Current Nondestructive Evaluation (Scientific Computation)
by Elias H. Sabbagh Harold A Sabbagh Jeremy S Knopp John C. Aldrin R. Kim MurphyThis volume will define the direction of eddy-current technology in nondestructive evaluation (NDE) in the twenty-first century. It describes the natural marriage of the computer to eddy-current NDE, and its publication was encouraged by favorable responses from workers in the nuclear-power and aerospace industries. It will be used by advanced students and practitioners in the fields of computational electromagnetics, electromagnetic inverse-scattering theory, nondestructive evaluation, materials evaluation and biomedical imaging, among others, and will be based on our experience in applying the subject of computational electromagnetics to these areas, as manifested by our recent research and publications. Finally, it will be a reference to future monographs on advanced NDE that are being contemplated by our colleagues and others. Its importance lies in the fact that it will be the first book to show that advanced computational methods can be used to solve practical, but difficult, problems in eddy-current NDE. In fact, in many cases these methods are the only things available for solving the problems. The book will cover the topic of computational electromagnetics in eddy-current nondestructive evaluation (NDE) by emphasizing three distinct topics: (a) fundamental mathematical principles of volume-integral equations as a subset of computational electromagnetics, (b) mathematical algorithms applied to signal-processing and inverse scattering problems, and (c) applications of these two topics to problems in which real and model data are used. This will make the book more than an academic exercise; we expect it to be valuable to users of eddy-current NDE technology in industries as varied as nuclear power, aerospace, materials characterization and biomedical imaging. We know of no other book on the market that covers this material in the manner in which we will present it, nor are there any books, to our knowledge, that apply this material to actual test situations that are of importance to the industries cited. It will be the first book to actually define the modern technology of eddy-current NDE, by showing how mathematics and the computer will solve problems more effectively than current analog practice.
Computational Electromagnetics--Retrospective and Outlook: In Honor of Wolfgang J.R. Hoefer
by Iftikhar Ahmed Zhizhang David ChenThe book will cover the past, present and future developments of field theory and computational electromagnetics. The first two chapters will give an overview of the historical developments and the present the state-of-the-art in computational electromagnetics. These two chapters will set the stage for discussing recent progress, new developments, challenges, trends and major directions in computational electromagnetics with three main emphases: a. Modeling of ever larger structures with multi-scale dimensions and multi-level descriptions (behavioral, circuit, network and field levels) and transient behaviours b. Inclusions of physical effects other than electromagnetic: quantum effects, thermal effects, mechanical effects and nano scale features c. New developments in available computer hardware, programming paradigms (MPI, Open MP, CUDA and Open CL) and the associated new modeling approaches These are the current emerging topics in the area of computational electromagnetics and may provide readers a comprehensive overview of future trends and directions in the area. The book is written for students, research scientists, professors, design engineers and consultants who engaged in the fields of design, analysis and research of the emerging technologies related to computational electromagnetics, RF/microwave, optimization, new numerical methods, as well as accelerator simulator, dispersive materials, nano-antennas, nano-waveguide, nano-electronics, terahertz applications, bio-medical and material sciences. The book may also be used for those involved in commercializing electromagnetic and related emerging technologies, sensors and the semiconductor industry. The book can be used as a reference book for graduates and post graduates. It can also be used as a text book for workshops and continuing education for researchers and design engineers.
Computational Electronics: Semiclassical and Quantum Device Modeling and Simulation
by Stephen M. Goodnick Dragica Vasileska Gerhard Klimeck<p>Starting with the simplest semiclassical approaches and ending with the description of complex fully quantum-mechanical methods for quantum transport analysis of state-of-the-art devices, Computational Electronics: Semiclassical and Quantum Device Modeling and Simulation provides a comprehensive overview of the essential techniques and methods for effectively analyzing transport in semiconductor devices. <p>With the transistor reaching its limits and new device designs and paradigms of operation being explored, this timely resource delivers the simulation methods needed to properly model state-of-the-art nanoscale devices. The first part examines semiclassical transport methods, including drift-diffusion, hydrodynamic, and Monte Carlo methods for solving the Boltzmann transport equation. Details regarding numerical implementation and sample codes are provided as templates for sophisticated simulation software. <p>The second part introduces the density gradient method, quantum hydrodynamics, and the concept of effective potentials used to account for quantum-mechanical space quantization effects in particle-based simulators. Highlighting the need for quantum transport approaches, it describes various quantum effects that appear in current and future devices being mass-produced or fabricated as a proof of concept. In this context, it introduces the concept of effective potential used to approximately include quantum-mechanical space-quantization effects within the semiclassical particle-based device simulation scheme. <p>Addressing the practical aspects of computational electronics, this authoritative resource concludes by addressing some of the open questions related to quantum transport not covered in most books. Complete with self-study problems and numerous examples throughout, this book supplies readers with the practical understanding required to create their own simulators.</p>
Computational Electrophysiology: Dynamical Systems And Bifurcations (A First Course in “In Silico Medicine” #2)
by Masao Tanaka Zhenxing Pan Junko Inoue Shinji Doi Kunichika TsumotoBiological systems inherently possess much ambiguity or uncertainty. Computational electrophysiology is the one area, from among the vast and rapidly growing discipline of computational and systems biology, in which computational or mathematical models have succeeded. This textbook provides a practical and quick guide to both computational electrophysiology and numerical bifurcation analysis. Bifurcation analysis is a very powerful tool for the analysis of such highly nonlinear biological systems. Bifurcation theory provides a way to analyze the effect of a parameter change on a system and to detect a critical parameter value when the qualitative nature of the system changes. Included in this work are many examples of numerical computations of bifurcation analysis of various models as well as mathematical models with different abstraction levels from neuroscience and electrophysiology. This volume will benefit graduate and undergraduate students as well as researchers in diverse fields of science.
Computational Electrostatics for Biological Applications: Geometric and Numerical Approaches to the Description of Electrostatic Interaction Between Macromolecules
by Walter Rocchia Michela SpagnuoloThis book presents established and new approaches to perform calculations of electrostatic interactions at the nanoscale, with particular focus on molecular biology applications. It is based on the proceedings of the Computational Electrostatics for Biological Applications international meeting, which brought together researchers in computational disciplines to discuss and explore diverse methods to improve electrostatic calculations. Fostering an interdisciplinary approach to the description of complex physical and biological problems, this book encompasses contributions originating in the fields of geometry processing, shape modeling, applied mathematics, and computational biology and chemistry. The main topics covered are theoretical and numerical aspects of the solution of the Poisson-Boltzmann equation, surveys and comparison among geometric approaches to the modelling of molecular surfaces and related discretization and computational issues. It also includes a number of contributions addressing applications in biology, biophysics and nanotechnology. The book is primarily intended as a reference for researchers in the computational molecular biology and chemistry fields. As such, it also aims at becoming a key source of information for a wide range of scientists who need to know how modeling and computing at the molecular level may influence the design and interpretation of their experiments.
Computational Engineering - Introduction to Numerical Methods
by Michael SchäferNumerical simulation methods in all engineering disciplines gains more and more importance.The successful and efficient application of such tools requires certain basic knowledge about the underlying numerical techniques.The text gives a practice-oriented introduction in modern numerical methods as they typically are applied in mechanical, chemical, or civil engineering. Problems from heat transfer, structural mechanics, and fluid mechanics constitute a thematical focus of the text.For the basic understanding of the topic aspects of numerical mathematics, natural sciences, computer science, and the corresponding engineering area are simultaneously important. Usually, the necessary information is distributed in different textbooks from the individual disciplines. In the present text the subject matter is presented in a comprehensive multidisciplinary way, where aspects from the different fields are treated insofar as it is necessary for general understanding. Overarching aspects and important questions related to accuracy, efficiency, and cost effectiveness are discussed.The topics are presented in an introductory manner, such that besides basic mathematical standard knowledge in analysis and linear algebra no further prerequisites are necessary. The book is suitable either for self-study or as an accompanying textbook for corresponding lectures. It can be useful for students of engineering disciplines as well as for computational engineers in industrial practice.
Computational Engineering 2: Theorie und Anwendungen im Bereich der Elektrodynamik
by Jürgen GeiserDas Buch zeigt Theorie und praktische Anwendungen im Bereich des Computational Engineering (berechnendes Ingenieurwesen) für elektrodynamische Anwendungen. Es illustriert sowohl die mathematischen Modelle wie auch die zugehörigen Simulationsmethoden für die verschiedenen Ingenieursanwendungen. Außerdem präsentiert es Strategien zur Verbesserung der numerischen Methoden wie z. B. Zeit-Raum-Verfahren, hyperbolische Löser, Multiskalenlöser oder strukturerhaltende Verfahren sowie Kopplungsverfahren für elektrodynamische und hydrodynamische Modelle auf verschiedenen Zeit- und Raumskalen. Dabei werden Ansätze zur Zerlegung in einfachere und effizient lösbare Teilprobleme vorgestellt. Gerade im Bereich der Multikomponenten- und Multiskalenmodelle bei komplizierten Ingenieursproblemen sind solche neuartigen Multiskalenverfahren wichtig. Weiter werden auch stochastische Modelle im Bereich der Partikelmodelle und deren Einbindung in deterministische Modelle besprochen. Diese neueren Problemstellungen brauchen iterative Löser zur Kopplung der verschiedenen Zeit- und Raumskalen. Die umfangreichen Beispiele aus dem Bereich der Elektrodynamik (inkl. elektromagnetische Felder, Antennenmodelle, Teilchenmodelle im Bereich der Plasmasimulation) geben dem Leser einen Überblick zu den aktuellen Themen und deren praktischer Umsetzung in spätere Simulationsprogramme.