Computational Studies Nanotechnology And Solution Thermodynamics Of Polymer Systems

This text is the published version of many ofthe talks presented at two symposiums held as part of the Southeast Regional Meeting of the American Chemical Society (SERMACS) in Knoxville, TN in October, 1999. The Symposiums, entitled Solution Thermodynamics of Polymers and Computational Polymer Science and Nanotechnology, provided outlets to present and discuss problems of current interest to polymer scientists. It was, thus, decided to publish both proceedings in a single volume. The first part of this collection contains printed versions of six of the ten talks presented at the Symposium on Solution Thermodynamics of Polymers organized by Yuri B. Melnichenko and W. Alexander Van Hook. The two sessions, further described below, stimulated interesting and provocative discussions. Although not every author chose to contribute to the proceedings volume, the papers that are included faithfully represent the scope and quality of the symposium. The remaining two sections are based on the symposium on Computational Polymer Science and Nanotechnology organized by Mark D. Dadmun, Bobby G. Sumpter, and Don W. Noid. A diverse and distinguished group of polymer and materials scientists, biochemists, chemists and physicists met to discuss recent research in the broad field of computational polymer science and nanotechnology. The two-day oral session was also complemented by a number of poster presentations. The first article of this section is on the important subject of polymer blends. M. D.

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This book tries to disseminate recent research results, and to stimulate new and extended activities in the field of polymer science and hybrid materials. Spectacular advances in polymer synthesis have led to a high level of control over molecular and supramolecular architectures. The book tries to get attention of the reader on some representative topics of polymer science and hybrid materials by seven contributions from prominent authors who are involved either in the synthesis and characterisation of linear and non-linear nonionic polymers, or in the design and characterisation of new hybrid materials.

This book examines the meso- and nanoscopic aspects of fluid adsorption in porous solids using a non-invasive method of small angle neutron scattering (SANS) and small angle x-ray scattering (SAXS). Starting with a brief summary of the basic assumptions and results of the theory of small-angle scattering from porous media, the author focuses on the practical aspects and methodology of the ambient and high pressure SANS and SAXS experiments and corresponding data analysis. It is illustrated with results of studies of the vapor and supercritical fluid adsorption in porous materials published during the last decade, obtained both for man-made materials (e.g. porous fractal silica, Vycor glass, activated carbon) and geological samples (e.g. sandstones, shales and coal). In order to serve the needs of broad readership, the results are presented in the relevant context (e.g. petroleum exploration, anthropogenic carbon capture and sequestration, ion adsorption in supercapacitors, hydrogen storage, etc.).

The origins and significance of electron density in the chemical, biological, and materials sciences Electron density is one of the fundamental concepts underlying modern chemistry and one of the key determinants of molecular structure and stability. It is also the basic variable of density functional theory, which has made possible, in recent years, the application of the mathematical theory of quantum physics to chemical and biological systems. With an equal emphasis on computational and philosophical questions, A Matter of Density: Exploring the Electron Density Concept in the Chemical, Biological, and Materials Sciences addresses the foundations, analysis, and applications of this pivotal chemical concept. The first part of the book presents a coherent and logically connected treatment of the theoretical foundations of the electron density concept. Discussion includes the use of probabilities in statistical physics; the origins of quantum mechanics; the philosophical questions at the heart of quantum theory, like quantum entanglement; and methods for the experimental determination of electron density distributions. The remainder of the book deals with applications of the electron density concept in the chemical, biological, and materials sciences. Contributors offer insights on how a deep understanding of the origins of chemical reactivity can be gleaned from the concepts of density functional theory. Also discussed are the applications of electron density in molecular similarity analysis and electron density-derived molecular descriptors, such as electrostatic potentials and local ionization energies. This section concludes with some applications of modern density functional theory to surfaces and interfaces. An essential reference for students as well as quantum and computational chemists, physical chemists, and physicists, this book offers an unparalleled look at the development of the concept of electron density from its inception to its role in density functional theory, which led to the 1998 Nobel Prize in Chemistry.

Faculties, publications and doctoral theses in departments or divisions of chemistry, chemical engineering, biochemistry and pharmaceutical and/or medicinal chemistry at universities in the United States and Canada.