Computational Pharmaceutics

A practical, easily accessible guide for bench-top chemists, this book focuses on accurately applying computational chemistry techniques to everyday chemistry problems. Provides nonmathematical explanations of advanced topics in computational chemistry. Focuses on when and how to apply different computational techniques. Addresses computational chemistry connections to biochemical systems and polymers. Provides a prioritized list of methods for attacking difficult computational chemistry problems, and compares advantages and disadvantages of various approximation techniques. Describes how the choice of methods of software affects requirements for computer memory and processing time.

A practical approach to the computational methods used to solve real-world dynamics problems Computational dynamics has grown rapidly in recent years with the advent of high-speed digital computers and the need to develop simulation and analysis computational capabilities for mechanical and aerospace systems that consist of interconnected bodies. Computational Dynamics, Second Edition offers a full introduction to the concepts, definitions, and techniques used in multibody dynamics and presents essential topics concerning kinematics and dynamics of motion in two and three dimensions. Skillfully organized into eight chapters that mirror the standard learning sequence of computational dynamics courses, this Second Edition begins with a discussion of classical techniques that review some of the fundamental concepts and formulations in the general field of dynamics. Next, it builds on these concepts in order to demonstrate the use of the methods as the foundation for the study of computational dynamics. Finally, the book presents different computational methodologies used in the computer-aided analysis of mechanical and aerospace systems. Each chapter features simple examples that show the main ideas and procedures, as well as straightforward problem sets that facilitate learning and help readers build problem-solving skills. Clearly written and ready to apply, Computational Dynamics, Second Edition is a valuable reference for both aspiring and practicing mechanical and aerospace engineers.

Computational Intelligence: Synergies of Fuzzy Logic, Neural Networks and Evolutionary Computing presents an introduction to some of the cutting edge technological paradigms under the umbrella of computational intelligence. Computational intelligence schemes are investigated with the development of a suitable framework for fuzzy logic, neural networks and evolutionary computing, neuro-fuzzy systems, evolutionary-fuzzy systems and evolutionary neural systems. Applications to linear and non-linear systems are discussed with examples. Key features: Covers all the aspects of fuzzy, neural and evolutionary approaches with worked out examples, MATLAB® exercises and applications in each chapter Presents the synergies of technologies of computational intelligence such as evolutionary fuzzy neural fuzzy and evolutionary neural systems Considers real world problems in the domain of systems modelling, control and optimization Contains a foreword written by Lotfi Zadeh Computational Intelligence: Synergies of Fuzzy Logic, Neural Networks and Evolutionary Computing is an ideal text for final year undergraduate, postgraduate and research students in electrical, control, computer, industrial and manufacturing engineering.

Computational Intelligence: An Introduction, Second Edition offers an in-depth exploration into the adaptive mechanisms that enable intelligent behaviour in complex and changing environments. The main focus of this text is centred on the computational modelling of biological and natural intelligent systems, encompassing swarm intelligence, fuzzy systems, artificial neutral networks, artificial immune systems and evolutionary computation. Engelbrecht provides readers with a wide knowledge of Computational Intelligence (CI) paradigms and algorithms; inviting readers to implement and problem solve real-world, complex problems within the CI development framework. This implementation framework will enable readers to tackle new problems without any difficulty through a single Java class as part of the CI library. Key features of this second edition include: A tutorial, hands-on based presentation of the material. State-of-the-art coverage of the most recent developments in computational intelligence with more elaborate discussions on intelligence and artificial intelligence (AI). New discussion of Darwinian evolution versus Lamarckian evolution, also including swarm robotics, hybrid systems and artificial immune systems. A section on how to perform empirical studies; topics including statistical analysis of stochastic algorithms, and an open source library of CI algorithms. Tables, illustrations, graphs, examples, assignments, Java code implementing the algorithms, and a complete CI implementation and experimental framework. Computational Intelligence: An Introduction, Second Edition is essential reading for third and fourth year undergraduate and postgraduate students studying CI. The first edition has been prescribed by a number of overseas universities and is thus a valuable teaching tool. In addition, it will also be a useful resource for researchers in Computational Intelligence and Artificial Intelligence, as well as engineers, statisticians, operational researchers, and bioinformaticians with an interest in applying AI or CI to solve problems in their domains. Check out http://www.ci.cs.up.ac.za for examples, assignments and Java code implementing the algorithms.

A Unified Summary of the Models and Optimization Methods Used in Computational Lithography Optical lithography is one of the most challenging areas of current integrated circuit manufacturing technology. The semiconductor industry is relying more on resolution enhancement techniques (RETs), since their implementation does not require significant changes in fabrication infrastructure. Computational Lithography is the first book to address the computational optimization of RETs in optical lithography, providing an in-depth discussion of optimal optical proximity correction (OPC), phase shifting mask (PSM), and off-axis illumination (OAI) RET tools that use model-based mathematical optimization approaches. The book starts with an introduction to optical lithography systems, electric magnetic field principles, and the fundamentals of optimization from a mathematical point of view. It goes on to describe in detail different types of optimization algorithms to implement RETs. Most of the algorithms developed are based on the application of the OPC, PSM, and OAI approaches and their combinations. Algorithms for coherent illumination as well as partially coherent illumination systems are described, and numerous simulations are offered to illustrate the effectiveness of the algorithms. In addition, mathematical derivations of all optimization frameworks are presented. The accompanying MATLAB® software files for all the RET methods described in the book make it easy for readers to run and investigate the codes in order to understand and apply the optimization algorithms, as well as to design a set of optimal lithography masks. The codes may also be used by readers for their research and development activities in their academic or industrial organizations. An accompanying MATLAB® software guide is also included. An accompanying MATLAB® software guide is included, and readers can download the software to use with the guide at ftp://ftp.wiley.com/public/sci_tech_med/computational_lithography. Tailored for both entry-level and experienced readers, Computational Lithography is meant for faculty, graduate students, and researchers, as well as scientists and engineers in industrial organizations whose research or career field is semiconductor IC fabrication, optical lithography, and RETs. Computational lithography draws from the rich theory of inverse problems, optics, optimization, and computational imaging; as such, the book is also directed to researchers and practitioners in these fields.

COMPUTATIONAL GEOMECHANICS The new edition of the first book to cover the computational dynamic aspects of geomechanics, now including more practical applications and up-to-date coverage of current research in the field[/b] Advances in computational geomechanics have dramatically improved understanding of the behavior of soils and the ability of engineers to design increasingly sophisticated constructions in the ground. When Professor Olek Zienkiewicz began the application of numerical approaches to solid dynamics at Swansea University, it became evident that realistic prediction of the behavior of soil masses could only be achieved if the total stress approaches were abandoned. Computational Geomechanics introduces the theory and application of Zienkiewicz’s computational approaches that remain the basis for work in the area of saturated and unsaturated soil to this day. Written by past students and colleagues of Professor Zienkiewicz, this extended Second Edition provides formulations for a broader range of problems, including failure load under static loading, saturated and unsaturated consolidation, hydraulic fracturing, and liquefaction of soil under earthquake loading. The internationally-recognized team of authors incorporates current computer technologies and new developments in the field, particularly in the area of partial saturation, as they guide readers on how to properly apply the formulation in their work. This one-of-a-kind volume: Explains the Biot-Zienkiewicz formulation for saturated and unsaturated soil Covers multiple applications to static and dynamic problems for saturated and unsaturated soil in areas such as earthquake engineering and fracturing of soils and rocks Features a completely new chapter on fast catastrophic landslides using depth integrated equations and smoothed particle hydrodynamics with applications Presents the theory of porous media in the saturated and unsaturated states to establish the foundation of the problem of soil mechanics Provides a quantitative description of soil behavior including simple plasticity models, generalized plasticity, and critical state soil mechanics Includes numerous questions, problems, hands-on experiments, applications to other situations, and example code for GeHoMadrid Computational Geomechanics: Theory and Applications, Second Edition is an ideal textbook for specialist and general geotechnical postgraduate courses, and a must-have reference for researchers in geomechanics and geotechnical engineering, for software developers and users of geotechnical finite element software, and for geotechnical analysts and engineers making use of the numerical results obtained from the Biot-Zienkiewicz formulation.

Computational Dynamics, 3rd edition, thoroughly revised and updated, provides logical coverage of both theory and numerical computation techniques for practical applications. The author introduces students to this advanced topic covering the concepts, definitions and techniques used in multi-body system dynamics including essential coverage of kinematics and dynamics of motion in three dimensions. He uses analytical tools including Lagrangian and Hamiltonian methods as well as Newton-Euler Equations. An educational version of multibody computer code is now included in this new edition www.wiley.com/go/shabana that can be used for instruction and demonstration of the theories and formulations presented in the book, and a new chapter is included to explain the use of this code in solving practical engineering problems. Most books treat the subject of dynamics from an analytical point of view, focusing on the techniques for analyzing the problems presented. This book is exceptional in that it covers the practical computational methods used to solve «real-world» problems. This makes it of particular interest not only for senior/ graduate courses in mechanical and aerospace engineering, but also to professional engineers. Modern and focused treatment of the mathematical techniques, physical theories and application of rigid body mechanics that emphasizes the fundamentals of the subject, stresses the importance of computational methods and offers a wide variety of examples. Each chapter features simple examples that show the main ideas and procedures, as well as straightforward problem sets that facilitate learning and help readers build problem-solving skills

The use of computation and simulation has become an essential part of the scientific process. Being able to transform a theory into an algorithm requires significant theoretical insight, detailed physical and mathematical understanding, and a working level of competency in programming. This upper-division text provides an unusually broad survey of the topics of modern computational physics from a multidisciplinary, computational science point of view. Its philosophy is rooted in learning by doing (assisted by many model programs), with new scientific materials as well as with the Python programming language. Python has become very popular, particularly for physics education and large scientific projects. It is probably the easiest programming language to learn for beginners, yet is also used for mainstream scientific computing, and has packages for excellent graphics and even symbolic manipulations. The text is designed for an upper-level undergraduate or beginning graduate course and provides the reader with the essential knowledge to understand computational tools and mathematical methods well enough to be successful. As part of the teaching of using computers to solve scientific problems, the reader is encouraged to work through a sample problem stated at the beginning of each chapter or unit, which involves studying the text, writing, debugging and running programs, visualizing the results, and the expressing in words what has been done and what can be concluded. Then there are exercises and problems at the end of each chapter for the reader to work on their own (with model programs given for that purpose).

This book explores the state-of-the art in computational modelling techniques for photonic devices In this book, the author provides a comprehensive coverage of modern numerical modelling techniques for designing photonic devices for use in modern optical telecommunications systems. In addition the book presents the state-of-the-art in computational photonics techniques, covering methods such as full-vectorial finite-element beam propagation, bidirectional beam propagation, complex-envelope alternative direction implicit finite difference time domain, multiresolution time domain, and finite volume time domain. The book guides the reader through the concepts of modelling, analysing, designing and optimising the performance of a wide range of photonic devices by building their own numerical code using these methods. Key Features: Provides a thorough presentation of the state-of-the art in computational modelling techniques for photonics Contains broad coverage of both frequency- and time-domain techniques to suit a wide range of photonic devices Reviews existing commercial software packages for photonics Presents the advantages and disadvantages of the different modelling techniques as well as their suitability for various photonic devices Shows the reader how to model, analyse, design and optimise the performance of a wide range of photonic devices by building their own numerical code using these methods Accompanying website contains the numerical examples representing the numerical techniques in this book, as well as several design examples (http://www.wiley.com/go/obayya_computational) This book will serve as an invaluable reference for researchers, optical telecommunications engineers, engineers in the photonics industry. PhD and MSc students undertaking courses in the areas of photonics and optical telecommunications will also find this book of interest.

This book explores the state-of-the art in computational modelling techniques for photonic devices In this book, the author provides a comprehensive coverage of modern numerical modelling techniques for designing photonic devices for use in modern optical telecommunications systems. In addition the book presents the state-of-the-art in computational photonics techniques, covering methods such as full-vectorial finite-element beam propagation, bidirectional beam propagation, complex-envelope alternative direction implicit finite difference time domain, multiresolution time domain, and finite volume time domain. The book guides the reader through the concepts of modelling, analysing, designing and optimising the performance of a wide range of photonic devices by building their own numerical code using these methods. Key Features: Provides a thorough presentation of the state-of-the art in computational modelling techniques for photonics Contains broad coverage of both frequency- and time-domain techniques to suit a wide range of photonic devices Reviews existing commercial software packages for photonics Presents the advantages and disadvantages of the different modelling techniques as well as their suitability for various photonic devices Shows the reader how to model, analyse, design and optimise the performance of a wide range of photonic devices by building their own numerical code using these methods Accompanying website contains the numerical examples representing the numerical techniques in this book, as well as several design examples (http://www.wiley.com/go/obayya_computational) This book will serve as an invaluable reference for researchers, optical telecommunications engineers, engineers in the photonics industry. PhD and MSc students undertaking courses in the areas of photonics and optical telecommunications will also find this book of interest.