Download or read book Computer Generated Physical Properties written by Stan Bumble and published by CRC Press. This book was released on 1999-06-01 with total page 298 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computer Generated Physical Properties offers the environmental scientist a basis to predict the properties of molecules and reengineer them to remove those properties that are harmful to the environment. This technology is currently used in other fields and is now becoming popular in the environmental engineering field because of its pollution prevention and waste reduction capabilities. This book, interdisciplinary in scope, treats the physical properties of matter as generated by computers. It covers a wide variety of topics pointing towards synthesizing new molecules to substitute for reactants, intermediaries, and products in industrial processes with better physical and environmental properties than the original. The author achieves this with a spreadsheet program called SYNPROPS that operates on a PC computer with optimization features. A radar type graph - one for each property - visually sorts the various groups in order of their contribution to the property, creating the necessity for a computer to obtain answers for the structure of the optimum molecules for substitution or synthesis. The author discusses applications to biologically active molecules without side effects, including antineoplatic drugs. Additionally, he demonstrates model compounds and the applications of SYNPROPS' optimization and substitution. This book has everything you need to know about deriving properties and combinational chemistry from molecular structure.

Download or read book Computational Aspects of Electric Polarizability Calculations written by George Maroulis and published by IOS Press. This book was released on 2006 with total page 542 pages. Available in PDF, EPUB and Kindle. Book excerpt: Covers such subjects as: Ab initio and Density functional theory calculations of electric polarizability and hyperpolarizability, intermolecular forces, aromaticity, electric properties of solvated molecules, NLO materials, Raman intensities, polarizability of metal and semiconductor clusters, relativistic effects on electric properties, and more.

Download or read book Advances in Chemical Physics written by Ilya Prigogine and published by John Wiley & Sons. This book was released on 2009-09-09 with total page 592 pages. Available in PDF, EPUB and Kindle. Book excerpt: Volume 109 in the prestigious Advances in Chemical Physics Series, edited by Nobel Prize winner Ilya Prigogine, and renowned authority Stuart A. Rice, continues to report recent advances in every area of the discipline. Significant, up-to-date chapters by internationally recognized researchers present comprehensive analyses of subjects of interest and encourage the expression of individual points of view. This approach to presenting an overview of a subject will both stimulate new research and serve as a personalized learning text for beginners in the field.

Download or read book Annual Reports in Computational Chemistry written by David Spellmeyer and published by Elsevier. This book was released on 2005-04-12 with total page 273 pages. Available in PDF, EPUB and Kindle. Book excerpt: Annual Reports in Computational Chemistry is a new periodical providing timely and critical reviews of important topics in computational chemistry as applied to all chemical disciplines. Topics covered include quantum chemistry, molecular mechanics, force fields, chemical education, and applications in academic and industrial settings. Each volume is organized into (thematic) sections with contributions written by experts. Focusing on the most recent literature and advances in the field, each article covers a specific topic of importance to computational chemists. Annual Reports in Computational Chemistry is a 'must' for researchers and students wishing to stay up-to-date on current developments in computational chemistry.* Broad coverage of computational chemistry and up-to-date information* The topics covered include quantum chemistry, molecular mechanics, force fields, chemical education, and applications in academic and industrial settings* Each chapter reviews the most recent literature on a specific topic of interest to computational chemists

Download or read book Conceptual Foundations of Materials written by and published by Elsevier. This book was released on 2006-09-20 with total page 245 pages. Available in PDF, EPUB and Kindle. Book excerpt: The goal of this Volume "Conceptual Foundations of Materials: A standard model for ground- and excited-state properties" is to present the fundamentals of electronic structure theory that are central to the understanding and prediction of materials phenomena and properties. The emphasis is on foundations and concepts. The Sections are designed to offer a broad and comprehensive perspective of the field. They cover the basic aspects of modern electronic structure approaches and highlight their applications to the structural (ground state, vibrational, dynamic and thermodynamic, etc.) and electronic (spectroscopic, dielectric, magnetic, transport, etc.) properties of real materials including solids, clusters, liquids, and nanostructure materials. This framework also forms a basis for studies of emergent properties arising from low-energy electron correlations and interactions such as the quantum Hall effects, superconductivity, and other cooperative phenomena. Although some of the basics and models for solids were developed in the early part of the last century by figures such as Bloch, Pauli, Fermi, and Slater, the field of electronic structure theory went through a phenomenal growth during the past two decades, leading to new concepts, understandings, and predictive capabilities for determining the ground- and excited-state properties of real, complex materials from first principles. For example, theory can now be used to predict the existence and properties of materials not previously realized in nature or in the laboratory. Computer experiments can be performed to examine the behavior of individual atoms in a particular process, to analyze the importance of different mechanisms, or just to see what happen if one varies the interactions and parameters in the simulation. Also, with ab initio calculations, one can determine from first principles important interaction parameters which are needed in model studies of complex processes or highly correlated systems. Each time a new material or a novel form of a material is discovered, electronic structure theory inevitably plays a fundamental role in unraveling its properties. - Provides the foundations of the field of condensed matter physics - An excellent supplementary text for classes on condensed matter physics/solid state physics - Volume covers current work at the forefront - Presentations are accessible to nonspecialists, with focus on underlying fundamentals

Download or read book Wave Propagation in Nanostructures written by Srinivasan Gopalakrishnan and published by Springer Science & Business Media. This book was released on 2013-09-10 with total page 365 pages. Available in PDF, EPUB and Kindle. Book excerpt: Wave Propagation in Nanostructures describes the fundamental and advanced concepts of waves propagating in structures that have dimensions of the order of nanometers. The book is fundamentally based on non-local elasticity theory, which includes scale effects in the continuum model. The book predominantly addresses wave behavior in carbon nanotubes and Graphene structures, although the methods of analysis provided in this text are equally applicable to other nanostructures. The book takes the reader from the fundamentals of wave propagation in nanotubes to more advanced topics such as rotating nanotubes, coupled nanotubes, and nanotubes with magnetic field and surface effects. The first few chapters cover the basics of wave propagation, different modeling schemes for nanostructures and introduce non-local elasticity theories, which form the building blocks for understanding the material provided in later chapters. A number of interesting examples are provided to illustrate the important features of wave behavior in these low dimensional structures.

Download or read book Nanostructured Polymer Blends written by Oluranti Sadiku-Agboola and published by Elsevier Inc. Chapters. This book was released on 2013-11-28 with total page 112 pages. Available in PDF, EPUB and Kindle. Book excerpt: In recent years there has been a great deal of research on the subject of nanostructured materials. Structure across a range of length scales has been of particular interest. Theoretical modeling of nanostructured formation in polymer blends has gained considerable momentum due to the increased interest in nanostructures, such as nanoparticles, nanotubes, nanopores, and so on. Polymers show universal behavior on long length and time scales. Usually, the size of an ideal polymer is calculated from the freely jointed polymer chain model. The solubility and interaction parameters in nanostructured polymer blends are reviewed. Several computer simulation models for predicting mechanical, electrical, and thermal properties of semicrystalline polymer and nanostructured polymer blends are discussed. Modeling of polymer in solution and the morphological control of nanostructured blends are also reviewed. Further development of nanostructured polymer blends depends on the fundamental understanding of their hierarchical structure and behavior, which requires multiscale modeling and simulation to provide various lengths and time scales. Atomistic-based simulation such as molecular dynamics, Monte Carlo, and molecular mechanics are addressed for the multiscale modeling of nanostructured polymer blends for material design. A mathematical model based on the Cahn–Hilliard nonlinear theory of phase separation is also discussed.

Download or read book Macrocyclic Chemistry written by K. Gloe and published by Springer Science & Business Media. This book was released on 2005-12-05 with total page 450 pages. Available in PDF, EPUB and Kindle. Book excerpt: Macrocyclic Chemistry: Current Trends and Future Perspectives illustrates essential concepts in this expanding research field covering both basic and applied studies. Written by well-known experts from around the world, the topics of the chapters range from new macrocyclic architectures with different functions and self-assembly processes through to the modeling and dynamics of such systems. The content also reflects on application possibilities in analytical chemistry, separation processes, material preparation and medicine. Thus this book serves as a creative source of research strategies and methodic tools. Providing an excellent overview of the field, this book will be a valuable resource for researchers in industry and academic institutions as well as for teachers of science and graduate students. This book is devoted to the long-standing tradition of the International Symposia on Macrocyclic Chemistry (ISMC) and published to coincide with the 30th meeting, Dresden, Germany.

Download or read book Statistical Mechanics for Chemistry and Materials Science written by Biman Bagchi and published by CRC Press. This book was released on 2018-07-06 with total page 558 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book covers the broad subject of equilibrium statistical mechanics along with many advanced and modern topics such as nucleation, spinodal decomposition, inherent structures of liquids and liquid crystals. Unlike other books on the market, this comprehensive text not only deals with the primary fundamental ideas of statistical mechanics but also covers contemporary topics in this broad and rapidly developing area of chemistry and materials science.

Download or read book Physical Chemistry for Chemists and Chemical Engineers written by Alexander V. Vakhrushev and published by CRC Press. This book was released on 2018-09-03 with total page 264 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume is based on different aspects of chemical technology that are associated with research and the development of theories for chemical engineers, helping to bridge the gap between classical analysis and modern, real-life applications. Taking an interdisciplinary approach, the authors present the current state-of-the-art technology in key materials with an emphasis on the rapidly growing technologies.

Download or read book Applying Molecular and Materials Modeling written by Phillip R. Westmoreland and published by Springer Science & Business Media. This book was released on 2013-04-17 with total page 596 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computational molecular and materials modeling has emerged to deliver solid technological impacts in the chemical, pharmaceutical, and materials industries. It is not the all-predictive science fiction that discouraged early adopters in the 1980s. Rather, it is proving a valuable aid to designing and developing new products and processes. People create, not computers, and these tools give them qualitative relations and quantitative properties that they need to make creative decisions. With detailed analysis and examples from around the world, Applying Molecular and Materials Modeling describes the science, applications, and infrastructures that have proven successful. Computational quantum chemistry, molecular simulations, informatics, desktop graphics, and high-performance computing all play important roles. At the same time, the best technology requires the right practitioners, the right organizational structures, and - most of all - a clearly understood blend of imagination and realism that propels technological advances. This book is itself a powerful tool to help scientists, engineers, and managers understand and take advantage of these advances.

Download or read book Handbook of Computational Chemistry written by Jerzy Leszczynski and published by Springer Science & Business Media. This book was released on 2012-01-13 with total page 1451 pages. Available in PDF, EPUB and Kindle. Book excerpt: The role the Handbook of Computational Chemistry is threefold. It is primarily intended to be used as a guide that navigates the user through the plethora of computational methods currently in use; it explains their limitations and advantages; and it provides various examples of their important and varied applications. This reference work is presented in three volumes. Volume I introduces the different methods used in computational chemistry. Basic assumptions common to the majority of computational methods based on molecular, quantum, or statistical mechanics are outlined and special attention is paid to the limits of their applicability. Volume II portrays the applications of computational methods to model systems and discusses in detail molecular structures, the modelling of various properties of molecules and chemical reactions. Both ground and excited states properties are covered in the gas phase as well as in solution. This volume also describes Nanomaterials and covers topics such as clusters, periodic, and nano systems. Special emphasis is placed on the environmental effects of nanostructures. Volume III is devoted to the important class of Biomolecules. Useful models of biological systems considered by computational chemists are provided and RNA, DNA and proteins are discussed in detail. This volume presents examples of calcualtions of their properties and interactions and reveals the role of solvents in biologically important reactions as well as the structure function relationship of various classes of Biomolecules.

Download or read book Free Energy Calculations written by Christophe Chipot and published by Springer Science & Business Media. This book was released on 2007-01-08 with total page 528 pages. Available in PDF, EPUB and Kindle. Book excerpt: Free energy constitutes the most important thermodynamic quantity to understand how chemical species recognize each other, associate or react. Examples of problems in which knowledge of the underlying free energy behaviour is required, include conformational equilibria and molecular association, partitioning between immiscible liquids, receptor-drug interaction, protein-protein and protein-DNA association, and protein stability. This volume sets out to present a coherent and comprehensive account of the concepts that underlie different approaches devised for the determination of free energies. The reader will gain the necessary insight into the theoretical and computational foundations of the subject and will be presented with relevant applications from molecular-level modelling and simulations of chemical and biological systems. Both formally accurate and approximate methods are covered using both classical and quantum mechanical descriptions. A central theme of the book is that the wide variety of free energy calculation techniques available today can be understood as different implementations of a few basic principles. The book is aimed at a broad readership of graduate students and researchers having a background in chemistry, physics, engineering and physical biology.

Download or read book Nanostructured Semiconductors in Porous Alumina Matrices written by Rishat G. Valeev and published by CRC Press. This book was released on 2019-08-20 with total page 252 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book, Nanostructured Semiconductors in Porous Alumina Matrices: Modeling, Synthesis, and Properties, explores new developments in the modeling, synthesis, and properties of functional semiconductor nanostructures in porous anodic alumina matrices. The book focuses on luminescent nanoparticles in organic and inorganic dielectric matrixes, specifically in porous alumina films, as these are most relevant due to their capacity for particle division and ability to provide environmental protection. With a particular emphasis on experimental and theoretical studies of the synthesis processes, the book informs readers about these nanostructures through rigorous investigation of their properties. The book, which is divided into ten chapters, begins with a discussion of the existing literature on nanostructural electroluminescent light sources (ELS). This overview establishes a foundation for the remaining nine chapters, which explore in depth many facets of nanostructured materials: their composition, processes they undergo, how they may be implemented, etc. Within these chapters, experimental studies and results are incorporated, in addition to detailed descriptions of simulations that highlight different uses of these materials.

Download or read book Molecular Dynamics Simulation written by Giovanni Ciccotti and published by MDPI. This book was released on 2018-10-08 with total page 627 pages. Available in PDF, EPUB and Kindle. Book excerpt: Printed Edition of the Special Issue Published in Entropy

Download or read book Reviews in Computational Chemistry Volume 7 written by Kenny B. Lipkowitz and published by John Wiley & Sons. This book was released on 2009-09-22 with total page 441 pages. Available in PDF, EPUB and Kindle. Book excerpt: This is the seventh volume in the successful series designed to help the chemistry community keep current with the many new developments in computational techniques. The writing style is refreshingly pedagogical and non-mathematical, allowing students and researchers access to computational methods outside their immediate area of expertise. Each invited author approaches a topic with the aim of helping the reader understand the material, solve problems, and locate key references quickly.

Download or read book Computational Modeling of Membrane Bilayers written by V. Sundararajan and published by Academic Press. This book was released on 2011-08-29 with total page 493 pages. Available in PDF, EPUB and Kindle. Book excerpt: Current Topics in Membranes provides a systematic, comprehensive, and rigorous approach to specific topics relevant to the study of cellular membranes. Each volume is a guest edited compendium of membrane biology. *Discusses the current stat of electrostatics in biomolecular simulations and future directions *Includes information on time and length scales in lipid bilayer simulations *Includes a chapter on the nature of lipid rafts