Andrew G. Mercader - Böcker

Technical and technological development demands the creation of new materials that are stronger, more reliable, and more durable—materials with new properties. This book skillfully blends and integrates polymer science, plastic technology, and rubber technology to highlight new developments and trends in advanced polyblends. The fundamentals of polymerization, polymer characteristics, rheology and morphology, as well as composition, technology, testing and evaluation of various plastics, rubbers, fibers, adhesives, coatings, and composites are comprehensively presented in this informative volume.The book presents the developments of advanced polyblends and the respective tools to characterize and predict the material properties and behavior. It provides important original and theoretical experimental results that use non-routine methodologies often unfamiliar to many readers. Furthermore chapters on novel applications of more familiar experimental techniques and analyses of composite problems are included, which indicate the need for the new experimental approaches that are presented.This new book:• Provides an up-to-date and thorough exposition of the present state of the art of polyblends and composites• Familiarizes the reader with new aspects of the techniques used in the examination of polymers, emphasizing plastic technology and rubber technology• Describes the types of techniques now available to the polymer chemist and technician and discusses their capabilities, limitations, and applications• Provides a balance between materials science and the mechanics aspects, basic and applied research, and high-technology and high-volume (low-cost) composite developmentEntrepreneurs and professionals engaged in production of as well as research and development in polymers will find the information presented here valuable and informative.

This important new book provides innovative material, including peer-reviewed chapters and survey articles on new applied research and development, in the scientifically important field of QSAR in medicinal chemistry. QSAR is a growing field because available computing power is continuously increasing, QSAR’s potential is enormous, limited only by the quantity and quality of the available experimental input, which are also continuously improving. The number of possible structures for the design of new organic compounds is difficult to imagine, and QSAR helps to predict their activities even before synthesis.The book provides a wealth of valuable information and: • Presents an overview of recent developments in QSAR methodologies along with a brief history of QSAR• Covers the available web resource tools and in silico techniques used in virtual screening and drug discovery processes, compiling an extensive review of web resources in the following categories: databases related to chemical compounds, drug targets, and ADME/toxicity prediction; molecular modeling and drug designing; virtual screening; pharmacophore generation; molecular descriptor calculation software; software for quantum mechanics; ligand binding affinities (docking); and software related to ADME/toxicity prediction• Reviews the rm2 as a more stringent measure for the assessment of model predictivity compared to traditional validation metrics, being specifically important since validation is a crucial step in any QSAR study• Presents linear model improvement techniques that take into account the conformation flexibility of the modeled molecules• Summarizes the building processes of four different pharmacophore models: common-feature, 3D-QSAR, protein-, and protein-ligand complexes• Shows the role of different conceptual density functional theory based chemical reactivity descriptors, such as hardness, electrophilicity, net electrophilicity, and philicity in the design of different QSAR/QSPR/QSTR models• Reviews the use of chemometrics in PPAR research highlighting its substantial contribution in identifying essential structural characteristics and understanding the mechanism of action• Presents the structures and QSARs of antimicrobial and immunosuppressive cyclopeptides, discussing the balance of antimicrobial and haemolytic activities for designing new antimicrobial cyclic peptides• Shows the relationship between DFT global descriptors and experimental toxicity of a selected group of polychlorinated biphenyls, exploring the efficacy of three DFT descriptors• Reviews the applications of Quantitative Structure-Relative Sweetness Relationships (QSRSR), showing that the last decade was marked by an increase in the number of studies regarding QSAR applications for both understanding the sweetness mechanism and synthesizing novel sweetener compounds for the food additive industryThe wide coverage makes this book an excellent reference for those in chemistry, pharmacology, and medicine as well as for research centers, governmental organizations, pharmaceutical companies, and health and environmental control organizations.

This new book brings together innovative research, new concepts, and novel developments in the application of informatics tools for applied chemistry and computer science. It presents a modern approach to modeling and calculation and also looks at experimental design in applied chemistry and chemical engineering. The volume discusses the developments of advanced chemical products and respective tools to characterize and predict the chemical material properties and behavior.Providing numerous comparisons of different methods with one another and with different experiments, not only does this book summarize the classical theories, but it also exhibits their engineering applications in response to the current key issues. Recent trends in several areas of chemistry and chemical engineering science, which have important application to practice, are discussed.Applied Chemistry and Chemical Engineering: Volume 1: Mathematical and Analytical Techniques provides valuable information for chemical engineers and researchers as well as for graduate students. It demonstrates the progress and promise for developing chemical materials that seem capable of moving this field from laboratory-scale prototypes to actual industrial applications. Volume 2 will focus principles and methodologies in applied chemistry and chemical engineering.

This book covers many important aspects of applied chemistry and chemical engineering, focusing on three main aspects: principles, methodology and evaluation methods. It presents a selection of chapters on recent developments of theoretical, mathematical, and computational conceptions, as well as chapters on modeling and simulation of specific research themes covering applied chemistry and chemical engineering. This book attempts to bridge the gap between classical analysis and modern applications.Covering a selection of topics within the field of applied chemistry and chemical engineering, the book is divided into several parts:polymer chemistry and technologybioorganic and biological chemistrynanoscale technology selected topicsThis book is the second of the two-volume series Applied Chemistry and Chemical Engineering. The first volume is Volume 1: Mathematical and Analytical Techniques.

Technical and technological development demands the creation of new materials that are stronger, more reliable, and more durable—materials with new properties. This book skillfully blends and integrates polymer science, plastic technology, and rubber technology to highlight new developments and trends in advanced polyblends. The fundamentals of polymerization, polymer characteristics, rheology and morphology, as well as composition, technology, testing and evaluation of various plastics, rubbers, fibers, adhesives, coatings, and composites are comprehensively presented in this informative volume.The book presents the developments of advanced polyblends and the respective tools to characterize and predict the material properties and behavior. It provides important original and theoretical experimental results that use non-routine methodologies often unfamiliar to many readers. Furthermore chapters on novel applications of more familiar experimental techniques and analyses of composite problems are included, which indicate the need for the new experimental approaches that are presented.This new book:• Provides an up-to-date and thorough exposition of the present state of the art of polyblends and composites• Familiarizes the reader with new aspects of the techniques used in the examination of polymers, emphasizing plastic technology and rubber technology• Describes the types of techniques now available to the polymer chemist and technician and discusses their capabilities, limitations, and applications• Provides a balance between materials science and the mechanics aspects, basic and applied research, and high-technology and high-volume (low-cost) composite developmentEntrepreneurs and professionals engaged in production of as well as research and development in polymers will find the information presented here valuable and informative.

This new book brings together innovative research, new concepts, and novel developments in the application of informatics tools for applied chemistry and computer science. It presents a modern approach to modeling and calculation and also looks at experimental design in applied chemistry and chemical engineering. The volume discusses the developments of advanced chemical products and respective tools to characterize and predict the chemical material properties and behavior.Providing numerous comparisons of different methods with one another and with different experiments, not only does this book summarize the classical theories, but it also exhibits their engineering applications in response to the current key issues. Recent trends in several areas of chemistry and chemical engineering science, which have important application to practice, are discussed.Applied Chemistry and Chemical Engineering: Volume 1: Mathematical and Analytical Techniques provides valuable information for chemical engineers and researchers as well as for graduate students. It demonstrates the progress and promise for developing chemical materials that seem capable of moving this field from laboratory-scale prototypes to actual industrial applications. Volume 2 will focus principles and methodologies in applied chemistry and chemical engineering.

This book covers many important aspects of applied chemistry and chemical engineering, focusing on three main aspects: principles, methodology and evaluation methods. It presents a selection of chapters on recent developments of theoretical, mathematical, and computational conceptions, as well as chapters on modeling and simulation of specific research themes covering applied chemistry and chemical engineering. This book attempts to bridge the gap between classical analysis and modern applications.Covering a selection of topics within the field of applied chemistry and chemical engineering, the book is divided into several parts:polymer chemistry and technologybioorganic and biological chemistrynanoscale technology selected topicsThis book is the second of the two-volume series Applied Chemistry and Chemical Engineering. The first volume is Volume 1: Mathematical and Analytical Techniques.

This book provides innovative chapters covering new methodologies and important applications in the fields of nanoscience and computational chemistry. The book offers scope for academics, researchers, and engineering professionals to present their research and development works that have potential for applications in several disciplines of nano and computational chemistry. Contributions range from new methods to novel applications of existing methods to help readers gain an understanding of the material and/or structural behavior of new and advanced systems. This book is a high quality tool for researchers, providing an overview of the field, explaining the basic underlying theory at a meaningful level, and giving numerous comparisons of different methods.

This important new book provides innovative material, including peer-reviewed chapters and survey articles on new applied research and development, in the scientifically important field of QSAR in medicinal chemistry. QSAR is a growing field because available computing power is continuously increasing, QSAR’s potential is enormous, limited only by the quantity and quality of the available experimental input, which are also continuously improving. The number of possible structures for the design of new organic compounds is difficult to imagine, and QSAR helps to predict their activities even before synthesis.The book provides a wealth of valuable information and: • Presents an overview of recent developments in QSAR methodologies along with a brief history of QSAR• Covers the available web resource tools and in silico techniques used in virtual screening and drug discovery processes, compiling an extensive review of web resources in the following categories: databases related to chemical compounds, drug targets, and ADME/toxicity prediction; molecular modeling and drug designing; virtual screening; pharmacophore generation; molecular descriptor calculation software; software for quantum mechanics; ligand binding affinities (docking); and software related to ADME/toxicity prediction• Reviews the rm2 as a more stringent measure for the assessment of model predictivity compared to traditional validation metrics, being specifically important since validation is a crucial step in any QSAR study• Presents linear model improvement techniques that take into account the conformation flexibility of the modeled molecules• Summarizes the building processes of four different pharmacophore models: common-feature, 3D-QSAR, protein-, and protein-ligand complexes• Shows the role of different conceptual density functional theory based chemical reactivity descriptors, such as hardness, electrophilicity, net electrophilicity, and philicity in the design of different QSAR/QSPR/QSTR models• Reviews the use of chemometrics in PPAR research highlighting its substantial contribution in identifying essential structural characteristics and understanding the mechanism of action• Presents the structures and QSARs of antimicrobial and immunosuppressive cyclopeptides, discussing the balance of antimicrobial and haemolytic activities for designing new antimicrobial cyclic peptides• Shows the relationship between DFT global descriptors and experimental toxicity of a selected group of polychlorinated biphenyls, exploring the efficacy of three DFT descriptors• Reviews the applications of Quantitative Structure-Relative Sweetness Relationships (QSRSR), showing that the last decade was marked by an increase in the number of studies regarding QSAR applications for both understanding the sweetness mechanism and synthesizing novel sweetener compounds for the food additive industryThe wide coverage makes this book an excellent reference for those in chemistry, pharmacology, and medicine as well as for research centers, governmental organizations, pharmaceutical companies, and health and environmental control organizations.