Molecular modeling (MM) tools offer significant benefits in the design of industrial chemical plants and material processing operations. While the role of MM in biological fields is well established, in most cases MM works as an accessory in novel products/materials development rather than a tool for direct innovation. As a result, MM engineers and practitioners are often seized with the question: "How do I leverage these tools to develop novel materials or chemicals in my industry?" Molecular Modeling for the Design of Novel Performance Chemicals and Materials answers this important question via a simple and practical approach to the MM paradigm. Using case studies, it highlights the importance and usability of MM tools and techniques in various industrial applications. The book presents detailed case studies demonstrating diverse applications such as mineral processing, pharmaceuticals, ceramics, energy storage, electronic materials, paints, coatings, agrochemicals, and personal care. The book is divided into themed chapters covering a diverse range of industrial case studies, from pharmaceuticals to cement. While not going too in-depth into fundamental aspects, the book covers almost all paradigms of MM, and references are provided for further learning. The text includes more than 100 color illustrations of molecular models.
More than a decade ago, because of the phenomenal growth in the power of computer simulations, The University of Georgia formed the first institutional unit devoted to the use of simulations in research and teaching: The Center for Simulational Physics. As the simulations community expanded further, we sensed a need for a meeting place for both experienced simulators and neophytes to discuss new techniques and recent results in an environment which promoted extended discussion. As a consequence, the Center for Sim ulational Physics established an annual workshop on Recent Developments in Computer Simulation Studies in Condensed Matter Physics. This year's workshop was the twelfth in this series. It was held at The University of Geor gia, March 8-12, 1999 as an unofficial satellite conference to the Centennial Meeting of the American Physical Society in Atlanta, GA. The continued interest shown by the scientific community demonstrates quite clearly the useful purpose which the series has served. These proceedings provide a "sta tus report" on a number of important topics. This volume is published with the goal of timely dissemination of the material to a wider audience. We wish to offer special thanks to IBM Corporation for their generous support of this year's workshop. This volume contains both invited papers and contributed presentations on problems in both classical and quantum condensed matter physics. We hope that each reader will benefit from specialized results as well as profit from exposure to new algorithms, methods of analysis, and conceptual devel opments.
Demonstrating methods for overcoming stability issues in paints, wax dispersions, cosmetics, food products, and other industrial applications, this reference probes theoretical and practical issues surrounding microemulsion science and technology. Featuring the work of 51 international experts and containing almost 1000 instructive tables, equations, and illustrations, this book reviews the performance of, and prospects for, experimental methods such as X-ray diffraction, transmission electron microscopy (TEM), light scattering, small angle neutron scattering, viscosimetry, and nuclear magnetic resonance (NMR) to characterize various aspects of the dispersed phase of microemulsions.
Discover how the latest computational tools are building our understanding of particle interactions and leading to new applications With this book as their guide, readers will gain a new appreciation of the critical role that particle interactions play in advancing research and developing new applications in the biological sciences, chemical engineering, toxicology, medicine, and manufacturing technology The book explores particles ranging in size from cations to whole cells to tissues and processed materials. A focus on recreating complex, real-world dynamical systems helps readers gain a deeper understanding of cell and tissue mechanics, theoretical aspects of multiscale modeling, and the latest applications in biology and nanotechnology. Following an introductory chapter, Multiscale Modeling of Particle Interactions is divided into two parts: Part I, Applications in Nanotechnology, covers: Multiscale modeling of nanoscale aggregation phenomena: applications in semiconductor materials processing Multiscale modeling of rare events in self-assembled systems Continuum description of atomic sheets Coulombic dragging and mechanical propelling of molecules in nanofluidic systems Molecular dynamics modeling of nanodroplets and nanoparticles Modeling the interactions between compliant microcapsules and patterned surfaces Part II, Applications in Biology, covers: Coarse-grained and multiscale simulations of lipid bilayers Stochastic approach to biochemical kinetics In silico modeling of angiogenesis at multiple scales Large-scale simulation of blood flow in microvessels Molecular to multicellular deformation during adhesion of immune cells under flow Each article was contributed by one or more leading experts and pioneers in the field. All readers, from chemists and biologists to engineers and students, will gain new insights into how the latest tools in computational science can improve our understanding of particle interactions and support the development of novel applications across the broad spectrum of disciplines in biology and nanotechnology.
The advent of powerful processing technologies and the advances in software development tools have drastically changed the approach and implementation of computational research in fundamental properties of living systems through simulating and synthesizing biological entities and processes in artificial media. Nowadays realistic physical and physiological simulation of natural and would-be creatures, worlds and societies becomes a low-cost task for ordinary home computers. The progress in technology has dramatically reshaped the structure of the software, the execution of a code, and visualization fundamentals. This has led to the emergence of novel breeds of artificial life software models, including three-dimensional programmable simulation environment, distributed discrete events platforms and multi-agent systems. This second edition reflects the technological and research advancements, and presents the best examples of artificial life software models developed in the World and available for users.
From the Introduction: Nanotechnology and its underpinning sciences are progressing with unprecedented rapidity. With technical advances in a variety of nanoscale fabrication and manipulation technologies, the whole topical area is maturing into a vibrant field that is generating new scientific research and a burgeoning range of commercial applications, with an annual market already at the trillion dollar threshold. The means of fabricating and controlling matter on the nanoscale afford striking and unprecedented opportunities to exploit a variety of exotic phenomena such as quantum, nanophotonic and nanoelectromechanical effects. Moreover, researchers are elucidating new perspectives on the electronic and optical properties of matter because of the way that nanoscale materials bridge the disparate theories describing molecules and bulk matter. Surface phenomena also gain a greatly increased significance; even the well-known link between chemical reactivity and surface-to-volume ratio becomes a major determinant of physical properties, when it operates over nanoscale dimensions. Against this background, this comprehensive work is designed to address the need for a dynamic, authoritative and readily accessible source of information, capturing the full breadth of the subject. Its six volumes, covering a broad spectrum of disciplines including material sciences, chemistry, physics and life sciences, have been written and edited by an outstanding team of international experts. Addressing an extensive, cross-disciplinary audience, each chapter aims to cover key developments in a scholarly, readable and critical style, providing an indispensible first point of entry to the literature for scientists and technologists from interdisciplinary fields. The work focuses on the major classes of nanomaterials in terms of their synthesis, structure and applications, reviewing nanomaterials and their respective technologies in well-structured and comprehensive articles with extensive cross-references. It has been a constant surprise and delight to have found, amongst the rapidly escalating number who work in nanoscience and technology, so many highly esteemed authors willing to contribute. Sharing our anticipation of a major addition to the literature, they have also captured the excitement of the field itself in each carefully crafted chapter. Along with our painstaking and meticulous volume editors, full credit for the success of this enterprise must go to these individuals, together with our thanks for (largely) adhering to the given deadlines. Lastly, we record our sincere thanks and appreciation for the skills and professionalism of the numerous Elsevier staff who have been involved in this project, notably Fiona Geraghty, Megan Palmer and Greg Harris, and especially Donna De Weerd-Wilson who has steered it through from its inception. We have greatly enjoyed working with them all, as we have with each other.
Condensed matter is an active field of physics, with a stream of discoveries in areas from superfluidity and magnetism to the optical, electronic and mechanical properties of materials such as semiconductors, polymers and carbon nanotubes. This book presents research in this field.
This concise book covers fundamental principles of colloidal self-assembly and overviews of basic and applied research in this field, with abundant illustrations and photographs. Experimental and computer simulation methods to study the colloidal self-assembly are demonstrated. Complementary videos "Visual Guide to Study Colloidal Self-Assembly" on the research procedures and assembly processes are available via SpringerLink to support learning. The book explains basic elements of mechanics and electromagnetism required to study the colloidal self-assembly, so that graduate students of chemistry and engineering courses can learn the contents on their own. It reviews important research topics, including the authors' works on the colloidal self-assembly of more than 30 years’ work. The principal topics include: (1) crystallization of colloidal dispersions, with the emphasis on the role of surface charges, (2) fabrication of large and high-quality colloidal crystals by applying controlled growth methods, (3) association and crystallization by depletion attraction in the presence of polymers, (4) clustering of colloidal particles, especially those in oppositely charged systems, and (5) two-dimensional colloidal crystals. Furthermore, it covers (6) applications of colloidal crystals, ranging from cosmetics to sensing materials. We also describe space experiments on colloidal self-assembly in the International Space Station. This book will interest graduate school students in colloid and polymer science, pharmaceutics, soft matter physics, material sciences, and chemical engineering courses. It will also be a useful guide for individuals in academia and industry undertaking research in this field.
