Molecular Simulation Studies on Thermophysical Properties

Molecular Simulation Studies on Thermophysical Properties

Author: Gabriele Raabe

Publisher: Springer

Published: 2017-02-17

Total Pages: 324

ISBN-13: 9811035458

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This book discusses the fundamentals of molecular simulation, starting with the basics of statistical mechanics and providing introductions to Monte Carlo and molecular dynamics simulation techniques. It also offers an overview of force-field models for molecular simulations and their parameterization, with a discussion of specific aspects. The book then summarizes the available know-how for analyzing molecular simulation outputs to derive information on thermophysical and structural properties. Both the force-field modeling and the analysis of simulation outputs are illustrated by various examples. Simulation studies on recently introduced HFO compounds as working fluids for different technical applications demonstrate the value of molecular simulations in providing predictions for poorly understood compounds and gaining a molecular-level understanding of their properties. This book will prove a valuable resource to researchers and students alike.


Thermophysical Properties Of Fluids: An Introduction To Their Prediction

Thermophysical Properties Of Fluids: An Introduction To Their Prediction

Author: Marc J Assael

Publisher: World Scientific

Published: 1996-07-29

Total Pages: 373

ISBN-13: 1783262710

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This book is concerned with the prediction of thermodynamic and transport properties of gases and liquids. The prediction of such properties is essential for the solution of many problems encountered in chemical and process engineering as well as in other areas of science and technology. The book aims to present the best of those modern methods which are capable of practical application. It begins with basic scientific principles and formal results which are subsequently developed into practical methods of prediction. Numerous examples, supported by a suite of computer programmes, illustrate applications of the methods. The book is aimed primarily at the student market (for both undergraduate and taught postgraduate courses) but it will also be useful for those engaged in research and for chemical and process engineering professionals.


Microflows and Nanoflows

Microflows and Nanoflows

Author: George Karniadakis

Publisher: Springer Science & Business Media

Published: 2006-02-09

Total Pages: 824

ISBN-13: 0387286764

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Subject area has witnessed explosive growth during the last decade and the technology is progressing at an astronomical rate. Previous edition was first to focus exclusively on flow physics within microdevices. It sold over 900 copies in North America since 11/01. New edition is 40 percent longer, with four new chapters on recent topics including Nanofluidics.


Nanofluids

Nanofluids

Author: Sarit K. Das

Publisher: John Wiley & Sons

Published: 2007-12-04

Total Pages: 485

ISBN-13: 0470180684

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Introduction to nanofluids--their properties, synthesis, characterization, and applications Nanofluids are attracting a great deal of interest with their enormous potential to provide enhanced performance properties, particularly with respect to heat transfer. In response, this text takes you on a complete journey into the science and technology of nanofluids. The authors cover both the chemical and physical methods for synthesizing nanofluids, explaining the techniques for creating a stable suspension of nanoparticles. You get an overview of the existing models and experimental techniques used in studying nanofluids, alongside discussions of the challenges and problems associated with some of these models. Next, the authors set forth and explain the heat transfer applications of nanofluids, including microelectronics, fuel cells, and hybrid-powered engines. You also get an introduction to possible future applications in large-scale cooling and biomedicine. This book is the work of leading pioneers in the field, one of whom holds the first U.S. patent for nanofluids. They have combined their own first-hand knowledge with a thorough review of theliterature. Among the key topics are: * Synthesis of nanofluids, including dispersion techniques and characterization methods * Thermal conductivity and thermo-physical properties * Theoretical models and experimental techniques * Heat transfer applications in microelectronics, fuel cells, and vehicle engines This text is written for researchers in any branch of science and technology, without any prerequisite.It therefore includes some basic information describing conduction, convection, and boiling of nanofluids for those readers who may not have adequate background in these areas. Regardless of your background, you'll learn to develop nanofluids not only as coolants, but also for a host ofnew applications on the horizon.


Complex Plasmas

Complex Plasmas

Author: Michael Bonitz

Publisher: Springer Science & Business Media

Published: 2014-04-09

Total Pages: 495

ISBN-13: 3319054376

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This book provides the reader with an introduction to the physics of complex plasmas, a discussion of the specific scientific and technical challenges they present and an overview of their potential technological applications. Complex plasmas differ from conventional high-temperature plasmas in several ways: they may contain additional species, including nano meter- to micrometer-sized particles, negative ions, molecules and radicals and they may exhibit strong correlations or quantum effects. This book introduces the classical and quantum mechanical approaches used to describe and simulate complex plasmas. It also covers some key experimental techniques used in the analysis of these plasmas, including calorimetric probe methods, IR absorption techniques and X-ray absorption spectroscopy. The final part of the book reviews the emerging applications of microcavity and microchannel plasmas, the synthesis and assembly of nanomaterials through plasma electrochemistry, the large-scale generation of ozone using microplasmas and novel applications of atmospheric-pressure non-thermal plasmas in dentistry. Going beyond the scope of traditional plasma texts, the presentation is very well suited for senior undergraduate, graduate students and postdoctoral researchers specializing in plasma physics.


Textbook of Polymer Science

Textbook of Polymer Science

Author: Fred W. Billmeyer

Publisher: John Wiley & Sons

Published: 1984-03-21

Total Pages: 598

ISBN-13: 0471031968

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This Third Edition of the classic, best-selling polymer science textbook surveys theory and practice of all major phases of polymer science, engineering, and technology, including polymerization, solution theory, fractionation and molecular-weight measurement, solid-state properties, structure-property relationships, and the preparation, fabrication and properties of commercially-important plastics, fibers, and elastomers.


Spectroscopic Techniques for Polymer Characterization

Spectroscopic Techniques for Polymer Characterization

Author: Yukihiro Ozaki

Publisher: John Wiley & Sons

Published: 2021-10-29

Total Pages: 500

ISBN-13: 3527830324

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An insightful exploration of cutting-edge spectroscopic techniques in polymer characterization In Spectroscopic Techniques for Polymer Characterization: Methods, Instrumentation, Applications, a team of distinguished chemists delivers a comprehensive exploration of the vast potential of spectroscopic characterization techniques in polymer research. The book offers a concise outline of the principles, advantages, instrumentation, experimental techniques, and noteworthy applications of cutting-edge spectroscopy. Covering a wide range of polymers, from nylon to complex polymeric nanocomposites, the author presents recent developments in polymer science to polymer, analytical, and material chemists, assisting them in keeping track of the progress in modern spectroscopy. Spectroscopic Techniques for Polymer Characterization contains contributions from pioneers in modern spectroscopic techniques from around the world. The included materials bridge the gap between spectroscopists, polymer scientists, and engineers in academia and industry. The book also offers: A thorough introduction to the progress in spectroscopic techniques, including polymer spectroscopy and near-infrared spectroscopy Comprehensive explorations of topical polymers studied by spectroscopy, including polymer thin films, fluoropolymers, polymer solutions, conductive polymers Practical discussions of infrared imaging, near-infrared imaging, two-dimensional correlation spectroscopy, and far-ultraviolet spectroscopy In-depth examinations of spectroscopic studies of weak hydrogen bonding in polymers Spectroscopic Techniques for Polymer Characterization: Methods, Instrumentation, Applications is a must-read reference for polymer, analytical, and physical chemists, as well as materials scientists and spectroscopists seeking a one-stop resource for polymer characterization using spectroscopic analyses.


Applications of Molecular Simulation in the Oil and Gas Industry

Applications of Molecular Simulation in the Oil and Gas Industry

Author: Philippe Ungerer

Publisher: Editions TECHNIP

Published: 2005

Total Pages: 318

ISBN-13: 9782710808589

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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


Heat Transfer Enhancement with Nanofluids

Heat Transfer Enhancement with Nanofluids

Author: Vincenzo Bianco

Publisher: CRC Press

Published: 2015-04-01

Total Pages: 473

ISBN-13: 1482254026

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Nanofluids are gaining the attention of scientists and researchers around the world. This new category of heat transfer medium improves the thermal conductivity of fluid by suspending small solid particles within it and offers the possibility of increased heat transfer in a variety of applications. Bringing together expert contributions from


Molecular Dynamics Simulation

Molecular Dynamics Simulation

Author: J. M. Haile

Publisher: Wiley-Interscience

Published: 1997-03-14

Total Pages: 0

ISBN-13: 9780471184393

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"Provides a lot of reading pleasure and many new insights." -Journal of Molecular Structure "This is the most entertaining, stimulating and useful book which can be thoroughly recommended to anyone with an interest in computer simulation." -Contemporary Physics "A very useful introduction . . . more interesting to read than the often dry equation-based texts." -Journal of the American Chemical Society Written especially for the novice, Molecular Dynamics Simulation demonstrates how molecular dynamics simulations work and how to perform them, focusing on how to devise a model for specific molecules and then how to simulate their movements using a computer. This book provides a collection of methods that until now have been scattered through the literature of the last 25 years. It reviews elements of sampling theory and discusses how modern notions of chaos and nonlinear dynamics explain the workings of molecular dynamics. Stresses easy-to-use molecules * Provides sample calculations and figures * Includes four complete FORTRAN codes