Chemical modelling covers a wide range of disciplines and with the increase in volume, velocity and variety of information, researchers can find it difficult to keep up to date with the literature in this field. This book is the first stop for any materials scientist, biochemist, chemist or molecular physicist wishing to acquaint themselves with major developments in the applications and theory of chemical modelling. Containing both comprehensive and critical reviews, its coverage includes materials for energy storage, nanoflakes, chemical modelling of fluidics near surfaces and organic solar cells.

This comprehensive work shows how to design and develop innovative, optimal and sustainable chemical processes by applying the principles of process systems engineering, leading to integrated sustainable processes with 'green' attributes. Generic systematic methods are employed, supported by intensive use of computer simulation as a powerful tool for mastering the complexity of physical models. New to the second edition are chapters on product design and batch processes with applications in specialty chemicals, process intensification methods for designing compact equipment with high energetic efficiency, plantwide control for managing the key factors affecting the plant dynamics and operation, health, safety and environment issues, as well as sustainability analysis for achieving high environmental performance. All chapters are completely rewritten or have been revised. This new edition is suitable as teaching material for Chemical Process and Product Design courses for graduate MSc students, being compatible with academic requirements world-wide. The inclusion of the newest design methods will be of great value to professional chemical engineers. - Systematic approach to developing innovative and sustainable chemical processes - Presents generic principles of process simulation for analysis, creation and assessment - Emphasis on sustainable development for the future of process industries

This volume provides an overview of current research and recent advances in the area of energetic materials, focusing on decomposition, crystal and molecular properties. The contents and format reflect the fact that theory, experiment and computation are closely linked in this field. Since chemical decomposition is of fundamental importance in energetic performance, this volume begins with a survey of the decomposition processes of a variety of energetic compounds. This is followed by detailed studies of certain compounds and specific mechanisms, such as nitro/aci-nitro tautomerism. Chapter 6 covers the transition from decomposition to crystal properties, with molecular dynamics being the primary analytical tool. The next several chapters deal with different aspects of the crystalline state, again moving from the general to particular. There is also a discussion of methods for computing gas, liquid and solid phase heats of formation. Finally, the last portion of this volume looks at the potential of high-nitrogen molecules as energetic systems; this has been of considerable interest in recent years. Overall, this volume illustrates the progress that has been made in the field of energetic materials and some of the areas of current activity. It also indicates the challenges involved in characterizing and understanding the properties and behaviour of these compounds. The work is a unique state-of-the-art treatment of the subject, written by pre-eminent researchers in the field.

Properties of chemical compounds and their mixtures are needed in almost every aspect of process and product design. When the use of experimental data is not possible, one of the most widely used options in the use of property estimation models. Computer Aided Property Estimation for Process and Product Design provides a presentation of the most suitable property estimation models available today as well as guidelines on how to select an appropriate model. Problems that users are faced with, such as: which models to use and what their accuracy is, are addressed using a systematical approach to property estimation. The volume includes contributions from leading experts from academia and industry. A wide spectrum of properties and phase equilibria types is covered, making it indispensable for research, development and educational purposes.* This book presents the latest developments in computational modelling for thermodynamic property estimation.* It combines theory with practice and includes illustrative examples of software applications. * The questions users of property models are faced with are addressed comprehensively.

This book covers applications of computational techniques to biological problems. These techniques are based by an ever-growing number of researchers with different scientific backgrounds - biologists, chemists, and physicists.The rapid development of molecular biology in recent years has been mirrored by the rapid development of computer hardware and software. This has resulted in the development of sophisticated computational techniques and a wide range of computer simulations involving such methods. Among the areas where progress has been profound is in the modeling of DNA structure and function, the understanding at a molecular level of the role of solvents in biological phenomena, the calculation of the properties of molecular associations in aqueous solutions, computationally assisted drug design, the prediction of protein structure, and protein - DNA recognition, to mention just a few examples. This volume comprises a balanced blend of contributions covering such topics. They reveal the details of computational approaches designed for biomoleucles and provide extensive illustrations of current applications of modern techniques.A broad group of readers ranging from beginning graduate students to molecular biology professions should be able to find useful contributions in this selection of reviews.

THIS BOOK HAS SIX TUTORIALS AND REVIEWS WRITTEN BY INVITED EXPERTS. FIVE CHAPTERS TEACH TOPICS IN QUANTUM MECHANICS AND MOLECULAR SIMULATIONS. THE SIXTH CHAPTER EXPLAINS HOW PROGRAMS FOR CHEMICAL STRUCTURE DRAWING WORK. AN EDITORIAL DISCUSSES SOME OF THE MOST WELL-KNOWN PERSONAGES IN COMPUTATIONAL CHEMISTRY. FROM REVIEWS OF THE SERIES "Anyone who is doing or intends to do computational research on molecular structure and design should seriously consider purchasing this book for his or her personal library."-JOURNAL OF COMPUTATIONAL CHEMISTRY. "These reviews are becoming regarded as the standard reference among both specialists and novices in the expanding field of computational chemistry." -JOURNAL OF MOLECULAR GRAPHICS AND MODELLING. "[This book is] written for newcomers learning about molecular modeling techniques as well as for seasoned professionals who need to acquire expertise in areas outside their own."-JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCE.

This publication provides comprehensive material on the chemical and physical attributes of surfactants and new models for the understanding of structure-property relationships. Surfactants Chemistry, Interfacial Properties, Applications provides efficient instruments for the prognostication of principal physicochemical properties and the technologic applicability from the structure of a surfactant through the discussion of interrelations between the chemical structure, physicochemical properties and the efficiency of technologic application. Also included are informative overviews on new experimental techniques and abundant reference material on manufacturers, nomenclature, product properties, and experimental examples. The publication is accompanied by a CD-ROM, which is needed for the application of the thermodynamic and kinetic models to experimental data.