Chemical Modelling: Applications and Theory comprises critical literature reviews of all aspects of molecular modelling. Molecular modelling in this context refers to modelliing the structure, properties and reactions of atoms, molecules and materials. Each chapter provides a selective review of recent literature, incorporating sufficient historical perspective for the non-specialist to gain an understanding. With chemical modelling covering such a wide range of subjects, this Specialist Periodical Report serves as the first port of call to any chemist, biochemist, materials scientist or molecular physicist needing to acquaint themselves with major developments in the area.

The third edition of the by now classic reference on rigorous analysis of symmetry breaking in both classical and quantum field theories adds new topics of relevance, in particular the effect of dynamical Coulomb delocalization, by which boundary conditions give rise to volume effects and to energy/mass gap in the Goldstone spectrum (plasmon spectrum, Anderson superconductivity, Higgs phenomenon). The book closes with a discussion of the physical meaning of global and local gauge symmetries and their breaking, with attention to the effect of gauge group topology in QCD. From the reviews of the first edition: It is remarkable to see how much material can actually be presented in a rigorous way (incidentally, many of the results presented are due to Strocchi himself), yet this is largely ignored, the original heuristic derivations being, as a rule, more popular. - At each step he strongly emphasizes the physical meaning and motivation of the various notions introduced [...] a book that fills a conspicuous gap in the literature, and does it rather well. It could also be a good basis for a graduate course in mathematical physics. J.-P. Antoine, Physicalia 28/2, 2006 Despite many accounts in popular textbooks and a widespread belief, the phenomenon is rather subtle, requires an infinite set of degrees of freedom and an advanced mathematical setting of the system under investigation. [...] The mathematically oriented graduate student will certainly benefit from this thorough, rigorous and detailed investigation. G. Roepstorff, Zentralblatt MATH, Vol. 1075, 2006 From the reviews of the second edition: This second edition of Strocchi's Symmetry Breaking presents a complete, generalized and highly rigorous discussion of the subject, based on a formal analysis of conditions necessary for the mechanism of spontaneous symmetry breaking to occur in classical systems, as well as in quantum systems. [...] This book is specifically recommended for mathematical physicists interested in a deeper and rigorous understanding of the subject, and it should be mandatory for researchers studying the mechanism of spontaneous symmetry breaking. S. Hajjawi, Mathematical Reviews, 2008

This book presents a generalised computational model for the degradation of resorbable composites, using analytic expressions to represent the interwoven phenomena present during degradation. It then combines this modelling framework with a comprehensive database of quantitative degradation data mined from existing literature and from novel experiments, to provide new insights into the interrelated factors controlling degradation. Resorbable composites made of biodegradable polyesters and calcium-based ceramics have significant therapeutic potential as tissue engineering scaffolds, as temporary implants and as drug-loaded matrices for controlled release. However, their degradation is complex and the rate of resorption depends on multiple connected factors such as the shape and size of the device, polymer chemistry and molecular weight, particle phase, size, volume fraction, distribution and pH-dependent dissolution properties. Understanding and ultimately predicting the degradation of resorbable composites is of central importance if we are to fully unlock the promise of these materials.

This book focuses on theoretical aspects of dynamical systems in the broadest sense. It highlights novel and relevant results on mathematical and numerical problems that can be found in the fields of applied mathematics, physics, mechanics, engineering and the life sciences. The book consists of contributed research chapters addressing a diverse range of problems. The issues discussed include (among others): numerical-analytical algorithms for nonlinear optimal control problems on a large time interval; gravity waves in a reservoir with an uneven bottom; value distribution and growth of solutions for certain Painleve equations; optimal control of hybrid systems with sliding modes; a mathematical model of the two types of atrioventricular nodal reentrant tachycardia; non-conservative instability of cantilevered nanotubes using the Cell Discretization Method; dynamic analysis of a compliant tensegrity structure for use in a gripper application; and Jeffcott rotor bifurcation behavior using various models of hydrodynamic bearings.

This volume gathers selected contributions from the participants of the Banff International Research Station (BIRS) workshop Coupled Mathematical Models for Physical and Biological Nanoscale Systems and their Applications, who explore various aspects of the analysis, modeling and applications of nanoscale systems, with a particular focus on low dimensional nanostructures and coupled mathematical models for their description. Due to the vastness, novelty and complexity of the interfaces between mathematical modeling and nanoscience and nanotechnology, many important areas in these disciplines remain largely unexplored. In their efforts to move forward, multidisciplinary research communities have come to a clear understanding that, along with experimental techniques, mathematical modeling and analysis have become crucial to the study, development and application of systems at the nanoscale. The conference, held at BIRS in autumn 2016, brought together experts from three different communities working in fields where coupled mathematical models for nanoscale and biosystems are especially relevant: mathematicians, physicists (both theorists and experimentalists), and computational scientists, including those dealing with biological nanostructures. Its objectives: summarize the state-of-the-art; identify and prioritize critical problems of major importance that require solutions; analyze existing methodologies; and explore promising approaches to addressing the challenges identified. The contributions offer up-to-date introductions to a range of topics in nano and biosystems, identify important challenges, assess current methodologies and explore promising approaches. As such, this book will benefit researchers in applied mathematics, as well as physicists and biologists interested in coupled mathematical models and their analysis for physical and biological nanoscale systems that concern applications in biotechnology and medicine, quantum information processing and optoelectronics.

Stokes discusses--and illustrates with output from actual problems--a number of applied econometric techniques, including OLS specification tests, recursive residual analysis, limited dependent variable models, error component models, and others. His book is clearly written and copiously illustrated with equations, with follow-up analysis to show how models are built and some of their limitations. His B34S DEGREESDTM software is available and allows readers to do further research with a large number of datasets distributed with the program. A necessary resource for applied econometrics researchers in economics, finance, and in health, energy, and labor economics.

This work illustrates the use of model specification and diagnostic tests applied to a variety of econometric modeling techniques. For each technique discussed the basic mathematical models are outlined. A sample problem is discussed and estimated using the B34S DEGREESDTM Data Analysis System. The output of the program is displayed in the text and discussed. Where appropriate, output from the RATS DEGREESDTM software is displayed. Follow-up models are estimated and discussed. The examples selected are taken from a variety of sources and reflect actual applied research. Complete data are given in the text to enable the reader to use these problems with other programs and techniques. It is the author's experience that applied econometric techniques are best learned by running actual problems. Since most users experiment with a limited number of techniques, their experience is limited. This book discusses a broad range of techniques and shows how they are interrelated. DEGREESL DEGREESL The techniques discussed include the following: simple, one-equation OLS and GLS models with continuous variables on the left-hand side, which are tested with recursive residual and BLUS residual techniques. Another class of models includes restrictions on the left-hand side variables. Models studied and illustrated with data include probit, logit, multinomial logit, and ordered probit models. Other techniques discussed and illustrated include two-stage least squares, limited information maximum likelihood, three-stage least squares, iterative three-stage least squares, error component models and Markov probability models, which are illustrated with a model of OPEC production dynamics.

ARIMA and transfer function models are shown to be generalizations of the single-equation model, while VAR and VARMA models are shown to be a time series generalization of three-stage least squares and full information maximum likelihood models. VAR models are viewed in the frequency domain for added insight, and extensive nonlinearity tests are developed and applied. More specialized techniques include state space models, optimal control analysis, nonlinear analysis, and the QR approach to computation. An important feature of the book is the emphasis on nonlinear model building. The Hinich nonlinear testing approach is discussed and integrated into the OLS, times series, and nonlinear estimation procedures. The MARS and PISPLINE methods of analysis are illustrated with models that failed linearity tests when estimated with linear methods. The purpose of the monograph is to illustrate the above techniques, using actual research data. To facilitate the calculations, the B34S DEGREESDTM Data Analysis System was developed. Sample output for all procedures discussed in the text has been provided so that the availability of the B34S DEGREESDTM program is DEGREESInot DEGREESR required in order to benefit from this book. While the book is self-contained, interested readers can obtain the B34S DEGREESDTM Data Analysis program and do further research with the datasets discussed in the book which are supplied with the software.

This book investigates two possibilities for describing classical-mechanical physical systems along with their Hamiltonian dynamics in the framework of quantum mechanics.The first possibility consists in exploiting the geometrical properties of the set of quantum pure states of "microsystems" and of the Lie groups characterizing the specific classical system. The second approach is to consider quantal systems of a large number of interacting subsystems - i.e. macrosystems, so as to study the quantum mechanics of an infinite number of degrees of freedom and to look for the behaviour of their collective variables. The final chapter contains some solvable models of "quantum measurement" describing dynamical transitions from "microsystems" to "macrosystems".

This book reviews the theory and applications of the normal-mode functions in numerical weather prediction and weather and climate dynamics. The normal-mode functions, the eigensolutions of the linearized primitive equations describing the evolution of atmospheric winds and mass variables, have been used for a long time. They have played an important role in the development of data assimilation schemes and the initialization of numerical weather prediction models. Chapters also present how the normal modes can be applied to many theoretical and numerical problems in the atmospheric sciences, such as equatorial wave dynamics, baroclinic instability, energy transfers, and predictability across scales.

The book describes currently applied and newly developed advanced numerical methods for wave-induced ship motions and loads. Besides well-established computational methods based on strip theory, panel methods and finite volume methods for unsteady Reynolds-averaged Navier-Stokes equations (URANS), recent advances like a fully nonlinear Rankine panel method, URANS calculations including elastic hull deformations, and an improved method to predict added resistance in waves are explained in detail. Furthermore, statistical methods to assess extreme motions and loads are described both for linear and nonlinear responses in a stationary seaway as well as during long-term ship operations. Results of motions and loads, computed using the various methods, are compared with each other and with results of model experiments. Introductory chapters on fluid dynamics, motions of rigid and elastic ship hulls, numerical methods to compute fluid flows associated with wind waves, and the development and simulation of seaways complement the volume. The book will be of interest to post-graduate students, PhD candidates, as well as engineers in the field of naval architecture, ocean, and marine engineering.

This book is a practical guide to the uncertainty analysis of computer model applications. Used in many areas, such as engineering, ecology and economics, computer models are subject to various uncertainties at the level of model formulations, parameter values and input data. Naturally, it would be advantageous to know the combined effect of these uncertainties on the model results as well as whether the state of knowledge should be improved in order to reduce the uncertainty of the results most effectively. The book supports decision-makers, model developers and users in their argumentation for an uncertainty analysis and assists them in the interpretation of the analysis results.

Instabilities of fluid flows and the associated transitions between different possible flow states provide a fascinating set of problems that have attracted researchers for over a hundred years. This book addresses state-of-the-art developments in numerical techniques for computational modelling of fluid instabilities and related bifurcation structures, as well as providing comprehensive reviews of recently solved challenging problems in the field.

This book discusses recent advances and research in applied mathematics, statistics and their applications in computing. It features papers presented at the fourth conference in the series organized at the Indian Institute of Technology (Banaras Hindu University), Varanasi, India, on 9 - 11 January 2018 on areas of current interest, including operations research, soft computing, applied mathematical modelling, cryptology, and security analysis. The conference has emerged as a powerful forum, bringing together leading academic scientists, experts from industry, and researchers and offering a venue to discuss, interact and collaborate to stimulate the advancement of mathematics and its applications in computer science. The education of future consumers, users, producers, developers and researchers of mathematics and its applications is an important challenge in modern society, and as such, mathematics and its application in computer science are of vital significance to all spectrums of the community, as well as to mathematicians and computing professionals across different educational levels and disciplines. With contributions by leading international experts, this book motivates and creates interest among young researchers.

This book presents novel research ideas and offers insights into radar system design, artificial intelligence and signal processing applications. Further, it proposes a new concept of antenna spatial polarization characteristics (SPC), suggesting that the antenna polarization is a function of the spatial direction and providing new ideas for radar signal processing (RSP) and anti-jamming. It also discusses the design of an advanced signal-processing algorithm, and proposes new polarimetric and anti-jamming methods using antenna inherent properties. The book helps readers discover the potential of radar information processing and improve its anti-interference and target identification ability. It is of interest to university researchers, radar engineers and graduate students in computer science and electronics who wish to learn the core principles, methods, algorithms, and applications of RSP.

This book presents the second volume of Piola's original Italian text together with the English-language translation and comments, showing convincingly that Gabrio Piola's work must still be regarded as a modern theory. Gabrio Piola's work has had an enormous impact on the development of applied mathematics and continuum mechanics. As such, a committee of scientific experts took it upon themselves to translate his complete works. In a second step, they commented on Piola's work and compared it to modern theories in mechanics in order to stress Piola's impact on modern science and prove and confirm that he achieved significant milestones in applied mathematics.

The books in this trilogy capture the foundational core of advanced informatics. The authors make the foundations accessible, enabling students to become effective problem solvers. This first volume establishes the inductive approach as a fundamental principle for system and domain analysis. After a brief introduction to the elementary mathematical structures, such as sets, propositional logic, relations, and functions, the authors focus on the separation between syntax (representation) and semantics (meaning), and on the advantages of the consistent and persistent use of inductive definitions. They identify compositionality as a feature that not only acts as a foundation for algebraic proofs but also as a key for more general scalability of modeling and analysis. A core principle throughout is invariance, which the authors consider a key for the mastery of change, whether in the form of extensions, transformations, or abstractions. This textbook is suitable for undergraduate and graduate courses in computer science and for self-study. Most chapters contain exercises and the content has been class-tested over many years in various universities.

This book provides a detailed introduction to maintenance policies and the current and future research in these fields, highlighting mathematical formulation and optimization techniques. It comprehensively describes the state of art in maintenance modelling and optimization for single- and multi-unit technical systems, and also investigates the problem of the estimation process of delay-time parameters and how this affects system performance. The book discusses delay-time modelling for multi-unit technical systems in various reliability structures, examining the optimum maintenance policies both analytically and practically, focusing on a delay-time modelling technique that has been employed by researchers in the field of maintenance engineering to model inspection intervals. It organizes the existing work into several fields, based mainly on the classification of single- and multi-unit models and assesses the applicability of the reviewed works and maintenance models. Lastly, it identifies potential future research directions and suggests research agendas. This book is a valuable resource for maintenance engineers, reliability specialists, and researchers, as it demonstrates the latest developments in maintenance, inspection and delay-time-based maintenance modelling issues. It is also of interest to graduate and senior undergraduate students, as it introduces current theory and practice in maintenance modelling issues, especially in the field of delay-time modelling.

This book presents the latest advances in photometric 3D reconstruction. It provides the reader with an overview of the state of the art in the field, and of the latest research into both the theoretical foundations of photometric 3D reconstruction and its practical application in several fields (including security, medicine, cultural heritage and archiving, and engineering). These techniques play a crucial role within such emerging technologies as 3D printing, since they permit the direct conversion of an image into a solid object. The book covers both theoretical analysis and real-world applications, highlighting the importance of deepening interdisciplinary skills, and as such will be of interest to both academic researchers and practitioners from the computer vision and mathematical 3D modeling communities, as well as engineers involved in 3D printing. No prior background is required beyond a general knowledge of classical computer vision models, numerical methods for optimization, and partial differential equations.

A partnership between SIAM and COMAP, Guidelines for Assessment and Instruction in Mathematical Modeling Education (GAIMME) enables the modeling process to be understood as part of STEM studies and research, and taught as a basic tool for problem solving and logical thinking. GAIMME helps define core competencies to include in student experiences, and provides direction to enhance math modeling education at all levels. A mix of professionals wrote and reviewed to present various levels and perspectives. The GAIMME report is a freely downloadable report from both SIAM and COMAP's websites.

Stochastic Finance provides an introduction to mathematical finance that is unparalleled in its accessibility. Through classroom testing, the authors have identified common pain points for students, and their approach takes great care to help the reader to overcome these difficulties and to foster understanding where comparable texts often do not. Written for advanced undergraduate students, and making use of numerous detailed examples to illustrate key concepts, this text provides all the mathematical foundations necessary to model transactions in the world of finance. A first course in probability is the only necessary background. The book begins with the discrete binomial model and the finite market model, followed by the continuous Black-Scholes model. It studies the pricing of European options by combining financial concepts such as arbitrage and self-financing trading strategies with probabilistic tools such as sigma algebras, martingales and stochastic integration. All these concepts are introduced in a relaxed and user-friendly fashion.

This book presents the latest advances in flowsheet simulation of solids processes, focusing on the dynamic behaviour of systems with interconnected solids processing units, but also covering stationary simulation. The book includes the modelling of solids processing units, for example for comminution, sifting and particle formulation and also for reaction systems. Furthermore, it examines new approaches for the description of solids and their property distributions and for the mathematical treatment of flowsheets with multivariate population balances.

This book provides general guidelines for solving thermal problems in the fields of engineering and natural sciences. Written for a wide audience, from beginner to senior engineers and physicists, it provides a comprehensive framework covering theory and practice and including numerous fundamental and real-world examples. Based on the thermodynamics of various material laws, it focuses on the mathematical structure of the continuum models and their experimental validation. In addition to several examples in renewable energy, it also presents thermal processes in space, and summarizes size-dependent, non-Fourier, and non-Fickian problems, which have increasing practical relevance in, e.g., the semiconductor industry. Lastly, the book discusses the key aspects of numerical methods, particularly highlighting the role of boundary conditions in the modeling process. The book provides readers with a comprehensive toolbox, addressing a wide variety of topics in thermal modeling, from constructing material laws to designing advanced power plants and engineering systems.

Robust Integration of Model-Based Fault Estimation and Fault-Tolerant Control is a systematic examination of methods used to overcome the inevitable system uncertainties arising when a fault estimation (FE) function and a fault-tolerant controller interact as they are employed together to compensate for system faults and maintain robustly acceptable system performance. It covers the important subject of robust integration of FE and FTC with the aim of guaranteeing closed-loop stability. The reader's understanding of the theory is supported by the extensive use of tutorial examples, including some MATLAB (R)-based material available from the Springer website and by industrial-applications-based material. The text is structured into three parts: Part I examines the basic concepts of FE and FTC, providing extensive insight into the importance of and challenges involved in their integration; Part II describes five effective strategies for the integration of FE and FTC: sequential, iterative, simultaneous, adaptive-decoupling, and robust decoupling; and Part III begins to extend the proposed strategies to nonlinear and large-scale systems and covers their application in the fields of renewable energy, robotics and networked systems. The strategies presented are applicable to a broad range of control problems, because in the absence of faults the FE-based FTC naturally reverts to conventional observer-based control. The book is a useful resource for researchers and engineers working in the area of fault-tolerant control systems, and supplementary material for a graduate- or postgraduate-level course on fault diagnosis and FTC. Advances in Industrial Control reports and encourages the transfer of technology in control engineering. The rapid development of control technology has an impact on all areas of the control discipline. The series offers an opportunity for researchers to present an extended exposition of new work in all aspects of industrial control.

This book provides a tutorial in the use of Altair Compose and Altair Activate, software packages that provide system modeling and simulation facilities. Advanced system modeling software provide multiple ways of creating models: models can be programmed in specialized languages, graphically constructed as block-diagrams and state machines, or expressed mathematically in equation-based languages. Compose and Activate are introduced in this text in two parts. The first part introduces the multi-language environment of Compose and its use for modeling, simulation and optimization. The second describes the graphical system modeling and optimization with Activate, an open-system environment providing signal-based modeling as well as physical system component-based modeling. Throughout both parts are applied examples from mechanical, biological, and electrical systems, as well as control and signal processing systems. This book will be an invaluable addition with many examples both for those just interested in OML and those doing industrial scale modeling, simulation, and design. All examples are worked using the free basic editions of Activate and Compose that are available.

This book presents the state-of-the-art in supercomputer simulation. It includes the latest findings from leading researchers using systems from the High Performance Computing Center Stuttgart (HLRS) in 2017. The reports cover all fields of computational science and engineering ranging from CFD to computational physics and from chemistry to computer science with a special emphasis on industrially relevant applications. Presenting findings of one of Europe's leading systems, this volume covers a wide variety of applications that deliver a high level of sustained performance.The book covers the main methods in high-performance computing. Its outstanding results in achieving the best performance for production codes are of particular interest for both scientists and engineers. The book comes with a wealth of color illustrations and tables of results.

This book presents a detailed study of the Lanczos potential in general relativity by using tetrad formalisms. It demonstrates that these formalisms offer some simplifications over the tensorial methods, and investigates a general approach to finding the Lanczos potential for algebraic space-time by translating all the tensorial relations concerning the Lanczos potential into the language of tetrad formalisms and using the Newman-Penrose and Geroch-Held-Penrose formalisms. In addition, the book obtains the Lanczos potential for perfect fluid space-time, and applies the results to cosmological models of the universe. In closing, it highlights other methods, apart from tetrad formalisms, for finding the Lanczos potential, as well as further applications of the Newman-Penrose formalism. Given its scope, the book will be of interest to pure mathematicians, theoretical physicists and cosmologists, and will provide common ground for communication among these scientific communities.