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Monte Carlo Simulation Study Of Intermolecular Structure Of Liquid Hydrocarbons
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Book Synopsis Masters Theses in the Pure and Applied Sciences by : Wade Shafer
Download or read book Masters Theses in the Pure and Applied Sciences written by Wade Shafer and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 335 pages. Available in PDF, EPUB and Kindle. Book excerpt: Masters Theses in the Pure and Applied Sciences was first conceived, published, and disseminated by the Center for Information and Numerical Data Analysis and Synthesis (CINDAS) * at Purdue University in 1957, starting its coverage of theses with the academic year 1955. Beginning with Volume 13, the printing and dissemination phases of the activity were transferred to University Microfilms/Xerox of Ann Arbor, Michigan, with the thought that such an arrangement would be more beneficial to the academic and general scientific and technical community. After five years of this joint undertaking we had concluded that it was in the interest of all con cerned if the printing and distribution of the volume were handled by an international publishing house to assure improved service and broader dissemination. Hence, starting with Volume 18, Masters Theses in the Pure and Applied Sciences has been disseminated on a worldwide basis by Plenum Publishing Cor poration of New York, and in the same year the coverage was broadened to include Canadian universities. All back issues can also be ordered from Plenum. We have reported in Volume 26 (thesis year 1981) a total of 11 ,048 theses titles from 24 Canadian and 21 8 United States universities. We are sure that this broader base for these titles reported will greatly enhance the value of this important annual reference work. While Volume 26 reports theses submitted in 1981, on occasion, certain univer sities do report theses submitted in previous years but not reported at the time.
Book Synopsis Molecular Simulation and Industrial Applications by : Keith E. Gubbins
Download or read book Molecular Simulation and Industrial Applications written by Keith E. Gubbins and published by Taylor & Francis. This book was released on 1996 with total page 568 pages. Available in PDF, EPUB and Kindle. Book excerpt: First published in 2004. Routledge is an imprint of Taylor & Francis, an informa company.
Book Synopsis Applications of Molecular Simulation in the Oil and Gas Industry by : Philippe Ungerer
Download or read book Applications of Molecular Simulation in the Oil and Gas Industry written by Philippe Ungerer and published by Editions TECHNIP. This book was released on 2005 with total page 318 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular simulation is an emerging technology for determining the properties of many systems that are of interest to the oil and gas industry, and more generally to the chemical industry. Based on a universally accepted theoretical background, molecular simulation accounts for the precise structure of molecules in evaluating their interactions. Taking advantage of the availability of powerful computers at moderate cost, molecular simulation is now providing reliable predictions in many cases where classical methods (such as equations of state or group contribution methods) have limited prediction capabilities. This is particularly useful for designing processes involving toxic components, extreme pressure conditions, or adsorption selectivity in microporous adsorbents. Molecular simulation moreover provides a detailed understanding of system behaviour. As illustrated by their award from the American Institute of Chemical Engineers for the best overall performance at the Fluid Simulation Challenge 2004, the authors are recognized experts in Monte Carlo simulation techniques, which they use to address equilibrium properties. This book presents these techniques in sufficient detail for readers to understand how simulation works, and describes many applications for industrially relevant problems. The book is primarily dedicated to chemical engineers who are not yet conversant with molecular simulation techniques. In addition, specialists in molecular simulation will be interested in the large scope of applications presented (including fluid properties, fluid phase equilibria, adsorption in zeolites, etc.).Contents: 1. Introduction. 2. Basics of Molecular Simulation. 3. Fluid Phase Equilibria and Fluid Properties. 4. Adsorption. 5. Conclusion and Perspectives. Appendix
Book Synopsis The Journal of Chemical Physics by :
Download or read book The Journal of Chemical Physics written by and published by . This book was released on 1976-06 with total page 1174 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Monte Carlo and Molecular Dynamics Simulations in Polymer Science by : Kurt Binder
Download or read book Monte Carlo and Molecular Dynamics Simulations in Polymer Science written by Kurt Binder and published by Oxford University Press, USA. This book was released on 1995 with total page 602 pages. Available in PDF, EPUB and Kindle. Book excerpt: Talks about various computer simulation techniques used for macromolecular materials. This book describes how to use simulation to explain experimental data and gain insight into structure and dynamic properties of polymeric structures. Explanations are given on how to overcome challenges posed by large size and slow relaxation polymer coils.
Book Synopsis Theory and Applications of Monte Carlo Simulations by : Wai Kin (Victor) Chan
Download or read book Theory and Applications of Monte Carlo Simulations written by Wai Kin (Victor) Chan and published by BoD – Books on Demand. This book was released on 2013-03-06 with total page 288 pages. Available in PDF, EPUB and Kindle. Book excerpt: The purpose of this book is to introduce researchers and practitioners to recent advances and applications of Monte Carlo Simulation (MCS). Random sampling is the key of the MCS technique. The 11 chapters of this book collectively illustrates how such a sampling technique is exploited to solve difficult problems or analyze complex systems in various engineering and science domains. Issues related to the use of MCS including goodness-of-fit, uncertainty evaluation, variance reduction, optimization, and statistical estimation are discussed and examples of solutions are given. Novel applications of MCS are demonstrated in financial systems modeling, estimation of transition behavior of organic molecules, chemical reaction, particle diffusion, kinetic simulation of biophysics and biological data, and healthcare practices. To enlarge the accessibility of this book, both field-specific background materials and field-specific usages of MCS are introduced in most chapters. The aim of this book is to unify knowledge of MCS from different fields to facilitate research and new applications of MCS.
Book Synopsis Chemo-Mechanical Couplings in Porous Media Geomechanics and Biomechanics by : Benjamin Loret
Download or read book Chemo-Mechanical Couplings in Porous Media Geomechanics and Biomechanics written by Benjamin Loret and published by Springer. This book was released on 2014-05-04 with total page 384 pages. Available in PDF, EPUB and Kindle. Book excerpt: The book addresses fundamental issues faced by experimentalists, modelers and engineers interested in different physical, mechanical and transport aspects of biological tissues and chemically active geological materials, mainly clays and shales. The focus is on the couplings between electro-chemical and mechanical aspects involved in swelling and chemical consolidation. Emphasis is laid on the influence of these phenomena on mechanical properties and on transport properties. Applications in geo-environmental and geotechnical technologies, including nuclear and hazardous waste isolation, oil recovery, engineering geology, are addressed directly or implied. Control of long term effects of surgery and mechanical performance of prostheses may benefit from the modeling of irreversibilities that are of utmost importance in geological materials. Conversely, understanding the self-regulation mechanisms of biological tissues may be helpful in the design of efficient engineering materials.
Book Synopsis Molecular Modeling for the Design of Novel Performance Chemicals and Materials by : Beena Rai
Download or read book Molecular Modeling for the Design of Novel Performance Chemicals and Materials written by Beena Rai and published by CRC Press. This book was released on 2012-03-23 with total page 398 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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
Book Synopsis Liquids Under Negative Pressure by : A.R. Imre
Download or read book Liquids Under Negative Pressure written by A.R. Imre and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 347 pages. Available in PDF, EPUB and Kindle. Book excerpt: It is possible to "stretch" a liquid and, when suitably prepared, liquids are capable of sustaining substantial levels of tension, often for significant periods of time. These negative pressure states are metastable but can last for days - long enough for substantial experimental investigation. This volume is a review of recent and current research into the behaviour of liquids under negative pressure. Part I deals with the thermodynamics of stretched liquids. Part II discusses the physical and chemical behaviour of liquids under negative pressure. Part III contains papers on the effect of negative pressure on the solidification of a liquid. Part IV is devoted to stretched helium and Part V discusses cavitation in various stretched liquids. Part VI deals with the effect of foreign substances on cavitation.
Book Synopsis Reviews in Computational Chemistry, Volume 28 by : Abby L. Parrill
Download or read book Reviews in Computational Chemistry, Volume 28 written by Abby L. Parrill and published by John Wiley & Sons. This book was released on 2015-04-27 with total page 570 pages. Available in PDF, EPUB and Kindle. Book excerpt: The Reviews in Computational Chemistry series brings together leading authorities in the field to teach the newcomer and update the expert on topics centered around molecular modeling, such as computer-assisted molecular design (CAMD), quantum chemistry, molecular mechanics and dynamics, and quantitative structure-activity relationships (QSAR). This volume, like those prior to it, features chapters by experts in various fields of computational chemistry. Topics in Volume 28 include: Free-energy Calculations with Metadynamics Polarizable Force Fields for Biomolecular Modeling Modeling Protein Folding Pathways Assessing Structural Predictions of Protein-Protein Recognition Kinetic Monte Carlo Simulation of Electrochemical Systems Reactivity and Dynamics at Liquid Interfaces
Book Synopsis Multiscale Molecular Methods in Applied Chemistry by : Barbara Kirchner
Download or read book Multiscale Molecular Methods in Applied Chemistry written by Barbara Kirchner and published by Springer Science & Business Media. This book was released on 2012-01-25 with total page 333 pages. Available in PDF, EPUB and Kindle. Book excerpt: First-Principles-Based Multiscale, Multiparadigm Molecular Mechanics and Dynamics Methods for Describing Complex Chemical Processes, by A. Jaramillo-Botero, R. Nielsen, R. Abrol, J. Su, T. Pascal, J. Mueller and W. A. Goddard.- Dynamic QM/MM: A Hybrid Approach to Simulating Gas–Liquid Interactions, by S. Yockel and G. C. Schatz.- Multiscale Modelling in Computational Heterogeneous Catalysis, by F. J. Keil.- Real-World Predictions from Ab Initio Molecular Dynamics Simulations, by B. Kirchner, P. J. di Dio and J. Hutter.- Nanoscale Wetting Under Electric Field from Molecular Simulations, by C. D. Daub, D. Bratko and A. Luzar.- Molecular Simulations of Retention in Chromatographic Systems: Use of Biased Monte Carlo Techniques to Access Multiple Time and Length Scales, by J. L. Rafferty, J. I. Siepmann, M. R. Schure.- Thermodynamic Properties for Applications in Chemical Industry via Classical Force Fields, by G. Guevara-Carrion, H. Hasse and J. Vrabec.- Multiscale Approaches and Perspectives to Modeling Aqueous Electrolytes and Polyelectrolytes, by L. Delle Site, C. Holm and N. F. A. van der Vegt.- Coarse-Grained Modeling for Macromolecular Chemistry, by H. A. Karimi-Varzaneh and F. Müller-Plathe.-
Book Synopsis Computer Modelling of Fluids Polymers and Solids by : Richard Catlow
Download or read book Computer Modelling of Fluids Polymers and Solids written by Richard Catlow and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 543 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computer Modelling techniques have developed very rapidly during the last decade, and interact with many contemporary scientific disciplines. One of the areas of greatest activity has concerned the modelling of condensed phases, including liquids solids and amorphous systems, where simulations have been used to provide insight into basic physical processes and in more recent years to make reliable predictions of the properties of the systems simulated. Indeed the predictive role of simulations is increasingly recognised both in academic and industrial contexts. Current active areas of application include topics as diverse as the viscosity of liquids, the conformation of proteins, the behaviour of hydrogen in metals, the diffusion of molecules in porous catalysts and the properties of micelles. This book, which is based on a NATO ASI held at the University of Bath, UK, from September 5th-17th, 1988, aims to give a general survey of this field, with detailed discussions both of methodologies and of applications. The earlier chapters of the book are devoted mainly to techniques and the later ones to recent simulation studies of fluids, polymers (including biological molecules) and solids. Special attention is paid to the role of interatomic potentials which are the fundamental physical input to simulations. In addition, developments in computer hardware are considered in depth, owing to the crucial role which such developments are playing in the expansion of the horizons of computer modelling studies.
Book Synopsis Molecular Modeling of Geochemical Reactions by : James D. Kubicki
Download or read book Molecular Modeling of Geochemical Reactions written by James D. Kubicki and published by John Wiley & Sons. This book was released on 2016-07-12 with total page 436 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular processes in nature affect human health, the availability of resources and the Earth’s climate. Molecular modelling is a powerful and versatile toolbox that complements experimental data and provides insights where direct observation is not currently possible. Molecular Modeling of Geochemical Reactions: An Introduction applies computational chemistry to geochemical problems. Chapters focus on geochemical applications in aqueous, petroleum, organic, environmental, bio- and isotope geochemistry, covering the fundamental theory, practical guidance on applying techniques, and extensive literature reviews in numerous geochemical sub-disciplines. Topics covered include: • Theory and Methods of Computational Chemistry • Force Field Application and Development • Computational Spectroscopy • Thermodynamics • Structure Determination • Geochemical Kinetics This book will be of interest to graduate students and researchers looking to understand geochemical processes on a molecular level. Novice practitioners of molecular modelling, experienced computational chemists, and experimentalists seeking to understand this field will all find information and knowledge of use in their research.
Book Synopsis Scientific and Technical Aerospace Reports by :
Download or read book Scientific and Technical Aerospace Reports written by and published by . This book was released on 1994 with total page 324 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Organofluorine Chemistry by : R.E. Banks
Download or read book Organofluorine Chemistry written by R.E. Banks and published by Springer Science & Business Media. This book was released on 2013-11-11 with total page 651 pages. Available in PDF, EPUB and Kindle. Book excerpt: During the past fifteen years commercial interest in compounds containing carbon fluorine bonds has burgeoned beyond all expectations, mainly owing to business opportunities arising from work on biologically active fluoroorganics-particularly agrochemicals, the relentless search for new markets for fluoropolymers and fluoro carbon fluids, developments in the field of medical diagnostics, and the drive to find replacements for ozone-depleting CFCs and Halon fire-extinguishing agents. Judging the situation to warrant the publication of a comprehensive collection of up-to-date reviews dealing with commercial organofluorine compounds within a single volume of manageable size (and hence reasonable cost), we were delighted to be invited by Plenum Publishing Corporation to produce a suitable book. In order to provide an authentic and wide-ranging account of current commercial applications of fluoroorganic materials, it clearly was necessary to assemble a sizeable team of knowledgeable contributing authors selected almost entirely from industry. Through their efforts we have been able to produce an almost complete coverage of the modem organofluorochemicals business in a manner designed to attract a reader ship ranging from experts in the field, through chemists and technologists currently unaware of the extent of industrial involvement with fluoroorganics, to students of applied chemistry. Promised chapters dedicated to perfluoroolefin oxides and 18F labeling of radiopharmaceuticals failed to materialize. This is somewhat unfortunate in view of our aim to achieve comprehensive coverage of the subject.
Book Synopsis Computer Simulation of Liquids by : M. P. Allen
Download or read book Computer Simulation of Liquids written by M. P. Allen and published by Oxford University Press. This book was released on 1989 with total page 412 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computer simulation is an essential tool in studying the chemistry and physics of liquids. Simulations allow us to develop models and to test them against experimental data. This book is an introduction and practical guide to the molecular dynamics and Monte Carlo methods.
Book Synopsis The Crystalline States of Organic Compounds by : Angelo Gavezzotti
Download or read book The Crystalline States of Organic Compounds written by Angelo Gavezzotti and published by Elsevier. This book was released on 2021-11-25 with total page 304 pages. Available in PDF, EPUB and Kindle. Book excerpt: The Crystalline States of Organic Compounds is a broad survey of the techniques by which molecular crystals are investigated, modeled, and applied, starting with the fundamentals of intra- and intermolecular bonding supplemented by a concise tutorial on present-day diffraction methods, then proceeding to an examination of crystallographic databases with their statistics and of such fundamental and fast-growing topics as intermolecular potentials, polymorphism, co-crystallization, and crystal structure prediction by computer. A substantial part of the book is devoted to the techniques of choice in modern simulation, Monte Carlo and molecular dynamics, with their most recent developments and application to formed crystals and to the concomitant phases involved in nucleation and growth. Drawing on the decades-long experience of its author in teaching and research in the field of organic solid state, The Crystalline States of Organic Compounds is an indispensable source of key insights and future directions for students and researchers at any level, in academia and in industry. - Condenses theoretical information and practical methods in a single resource - Provides a guide on the use of crystallographic databases, structure statistics, and molecular simulations - Includes a large number of worked examples and tutorials, with extensive graphics and multimedia
