Studies of surfaces and interactions between dissimilar materials or phases are vital for modern technological applications. Computer simulation methods are indispensable in such studies and this book contains a substantial body of knowledge about simulation methods as well as the theoretical background for performing computer experiments and analyzing the data. The book is self-contained, covering a range of topics from classical statistical mechanics to a variety of simulation techniques, including molecular dynamics, Langevin dynamics and Monte Carlo methods. A number of physical systems are considered, including fluids, magnets, polymers, granular media, and driven diffusive systems. The computer simulation methods considered include both standard and accelerated versions. The simulation methods are clearly related to the fundamental principles of thermodynamics and statistical mechanics.
This book covers the science of interfaces between an aqueous phase and a solid, another liquid or a gaseous phase, starting from the basic physical chemistry all the way to state-of-the-art research developments. Both experimental and theoretical methods are treated thanks to the contributions of a distinguished list of authors who are all active researchers in their respective fields. The properties of these interfaces are crucial for a wide variety of processes, products and biological systems and functions, such as the formulation of personal care and food products, paints and coatings, microfluidic and lab-on-a-chip applications, cell membranes, and lung surfactants. Accordingly, research and expertise on the subject are spread over a broad range of academic disciplines and industrial laboratories. This book brings together knowledge from these different places with the aim of fostering education, collaborations and research progress.
Significant research has been done in polymeric nanocomposites and progress has been made in understanding nanofiller-polymer interface and interphase and their relation to nanocomposite properties. However, the information is scattered in many different publication media. This is the first book that consolidates the current knowledge on understanding, characterization and tailoring interfacial interactions between nanofillers and polymers by bringing together leading researchers and experts in this field to present their cutting edge research. Eleven chapters authored by senior subject specialists cover topics including: Thermodynamic mechanisms governing nanofiller dispersion, engineering of interphase with nanofillers Role of interphase in governing the mechanical, electrical, thermal and other functional properties of nanocomposites, characterization and modelling of the interphase Effects of crystallization on the interface, chemical and physical techniques for surface modification of nanocellulose reinforcements Electro-micromechanical and nanoindentation techniques for interface evaluation, molecular dynamics (MD) simulations to quantify filler-matrix adhesion and nanocomposite mechanical properties.
"Focuses on detailed analysis of the formation and properties of linear, planar, and three-dimensional polymer assemblies stabilized by superamolecular interactions, includes examples of covalently bonded polymers exhibiting novel supra-molecular effects. Clarifies the theoretical basis for the self-assembly of structures."
Provides an extensive and up-to-date overview of the theory and application of computational pharmaceutics in the drug development process Exploring Computational Pharmaceutics - AI and Modeling in Pharma 4.0 introduces a variety of current and emerging computational techniques for pharmaceutical research. Bringing together experts from academia, industry, and regulatory agencies, this edited volume also explores the current state, key challenges, and future outlook of computational pharmaceutics while encouraging development across all sectors of the field. Throughout the text, the authors discuss a wide range of essential topics, from molecular modeling and process simulation to intelligent manufacturing and quantitative pharmacology. Building upon Exploring Computational Pharmaceutics - AI and Modeling in Pharma 4.0, this new edition provides a multi-scale perspective that reveals the physical, chemical, mathematical, and data-driven details of pre-formulation, formulation, process, and clinical studies, in addition to in vivo prediction in the human body and precision medicine in clinical settings. Detailed chapters address both conventional dosage forms and the application of computational technologies in advanced pharmaceutical research, such as dendrimer-based delivery systems, liposome and lipid membrane research, and inorganic nanoparticles. A major contribution to the development and promotion of computational pharmaceutics, this important resource: Discusses the development track, achievements, and prospects of computational pharmaceutics Presents multidisciplinary research to help physicists, chemists, mathematicians, and computer scientists locate problems in the field of drug delivery Covers a wide range of technologies, including complex formulations for water-insoluble drugs, protein/peptide formulations, nanomedicine, and gene delivery systems Focuses on the application of cutting-edge computational technologies and intelligent manufacturing of emerging pharmaceutical technologies Includes a systematic overview of computational pharmaceutics and Pharma 4.0 to assist non-specialist readers Covering introductory, advanced, and specialist topics, Exploring Computational Pharmaceutics - AI and Modeling in Pharma 4.0 is an invaluable resource for computational chemists, computational analysts, pharmaceutical chemists, process engineers, process managers, and pharmacologists, as well as computer scientists, medicinal chemists, clinical pharmacists, material scientists, and nanotechnology specialists working in the field.
This book thoroughly reviews the advancements in design and applications of Polymeric Micelles (PMs) in drug delivery. It provides information on the synthesis of amphiphilic block copolymers and their types, functional chemistry for targeting and sensing, and biomedical applications. The book further provides the possibilities for designing PMs in a range of drug delivery approaches. The book addresses the molecular parameters of amphiphilic block copolymers that are required for functionalizing PMs for drug delivery applications. Additionally, the book presents recent advances in applications of PMs such as co-delivery, sensing, theranostics, delivery of nucleic acids, and proteins. Towards the end, it discusses different physico-chemical strategies to enhance the stability and drug retention of polymeric micelles and reviews the preclinical and clinical toxicity and immunogenicity-related aspects of polymeric micelles. This book is an invaluable source for academics, research, and industry professionals working in the field of polymeric micelles and drug delivery.
State-of-the-art techniques for tapping the vast potential of polymers The use of specific non-covalent interactions to control polymer structure and properties is a rapidly emerging field with applications in diverse disciplines. Molecular Recognition and Polymers covers the fundamental aspects and applications of molecular recognition—in the creation of novel polymeric materials for use in drug delivery, sensors, tissue engineering, molecular imprinting, and other areas. This reference begins by explaining the fundamentals of supramolecular polymers; it progresses to cover polymer formation and self-assembly with a wide variety of examples, and then includes discussions of biomolecular recognition using polymers. With chapters contributed by the foremost experts in their fields, this resource: Provides an integrated resource for supramolecular chemistry, polymer science, and interfacial science Covers advanced, state-of-the-art techniques used in the design and characterization of non-covalent interactions in polymers Illustrates how to tailor the properties of polymeric materials for various applications Stand-alone chapters address specific applications independently for easy reference. This is a premier resource for graduate students and researchers in polymer chemistry, supramolecular chemistry, materials science, and physical organic chemistry.
Explores new applications emerging from our latest understanding of proteins in solution and at interfaces Proteins in solution and at interfaces increasingly serve as the starting point for exciting new applications, from biomimetic materials to nanoparticle patterning. This book surveys the state of the science in the field, offering investigators a current understanding of the characteristics of proteins in solution and at interfaces as well as the techniques used to study these characteristics. Moreover, the authors explore many of the new and emerging applications that have resulted from the most recent studies. Topics include protein and protein aggregate structure; computational and experimental techniques to study protein structure, aggregation, and adsorption; proteins in non-standard conditions; and applications in biotechnology. Proteins in Solution and at Interfaces is divided into two parts: Part One introduces concepts as well as theoretical and experimental techniques that are used to study protein systems, including X-ray crystallography, nuclear magnetic resonance, small angle scattering, and spectroscopic methods Part Two examines current and emerging applications, including nanomaterials, natural fibrous proteins, and biomolecular thermodynamics The book's twenty-three chapters have been contributed by leading experts in the field. These contributions are based on a thorough review of the latest peer-reviewed findings as well as the authors' own research experience. Chapters begin with a discussion of core concepts and then gradually build in complexity, concluding with a forecast of future developments. Readers will not only gain a current understanding of proteins in solution and at interfaces, but also will discover how theoretical and technical developments in the field can be translated into new applications in material design, genetic engineering, personalized medicine, drug delivery, biosensors, and biotechnology.
This book combines three fundamental areas of interest to the science and engineering community, these being material science, nanotechnology and molecular engineering. Although there have been various results published in this field, there has yet to be a fully comprehensive review. This book covers key research on molecular mechanisms and thermodynamic behaviour of (bio)polymer surfaces and interfaces, from theoretical and experimental perspectives.
