Download or read book Methods for the Self consistent Determination of Thermophysical Properties from Two phase Molecular Dynamics Simulations written by and published by . This book was released on 2007 with total page 148 pages. Available in PDF, EPUB and Kindle. Book excerpt: There are many tools available to measure the thermophysical properties of compounds. Experimental measurements have been evolving for many years and are very accurate at determining the properties of most compounds. However, many of the measurements are unreliable when the compound of interest is thermally unstable. Throughout the years molecular simulation techniques have been developed to understand the thermophysical properties of thermally unstable compounds. There are primarily two methods to study Vapor-Liquid Equilibrium by molecular simulation Gibbs Ensemble Monte Carlo and Molecular Dynamics. MD is a technique that allows one to simulate the vapor and the liquid in the same simulation cell. The advantage to having the vapor and liquid in the same simulation cell is that an interface forms and properties not available by GEMC can be investigated. However, the inclusion of the interface complicates the determination of the phase densities. There are two methods available in the literature to determine the phase densities from a two-phase MD simulation. The first utilizes a hyperbolic tangent function to fit the density profile across the axis normal to the interface. The second method calculates the average of a local property spatially and then determines the resulting distribution function. The distribution function is used to determine the phases from user defined phase cut-offs. These methods only work well far from the critical point and have many adjustable parameters. These adjustable parameters make it difficult to reliably obtain accurate results. This lack of reliability is one of the main driving forces behind this dissertation. In order to correct the limitations of previous methods, a new technique is presented and tested against three cases. The new technique utilizes Voronoi tessellations to calculate the volume of every molecule in the simulation cell. The molecular volumes generated can be interpreted by simple statistical parameters such as the mean and variance to determine the density on the two phase envelope. In this dissertation a new method is presented and applied to three test cases, a simple fluid, and two polyatomic cases.
Download or read book Molecular Simulation Studies on Thermophysical Properties written by Gabriele Raabe and published by Springer. This book was released on 2017-02-17 with total page 324 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Download or read book Fluoropolymers 2 written by Gareth G. Hougham and published by Springer Science & Business Media. This book was released on 2006-04-11 with total page 411 pages. Available in PDF, EPUB and Kindle. Book excerpt: The fluorine atom, by virtue of its electronegativity, size, and bond strength with carbon, can be used to create compounds with remarkable properties. Small molecules containing fluorine have many positive impacts on everyday life of which blood substitutes, pharmaceuticals, and surface modifiers are only a few examples. Fluoropolymers, too, while traditionally associated with extreme high performance applications have found their way into our homes, our clothing, and even our language. A recent American president was often likened to the tribology of PTFE. Since the serendipitous discovery of Teflon at the DuPont Jackson Laboratory in 1938, fluoropolymers have grown steadily in technological and marketplace importance. New synthetic fluorine chemistry, new processes, and new apprecia tion of the mechanisms by which fluorine imparts exceptional properties all contribute to accelerating growth in fluoropolymers. There are many stories of harrowing close calls in the fluorine chemistry lab, especially from the early years, and synthetic challenges at times remain daunting. But, fortunately, modem techniques and facilities have enabled significant strides toward taming both the hazards and synthetic uncertainties, In contrast to past environmental problems associated with fluorocarbon refrigerants, the exceptional properties of fluorine in polymers have great environmental value. Some fluoropolymers are enabling green technologies such as hydrogen fuel cells for automobiles and oxygen selective membranes for cleaner diesel combustion.
Download or read book Phase Diagrams and Thermodynamic Modeling of Solutions written by Arthur D. Pelton and published by Academic Press. This book was released on 2018-09-19 with total page 401 pages. Available in PDF, EPUB and Kindle. Book excerpt: Phase Diagrams and Thermodynamic Modeling of Solutions provides readers with an understanding of thermodynamics and phase equilibria that is required to make full and efficient use of these tools. The book systematically discusses phase diagrams of all types, the thermodynamics behind them, their calculations from thermodynamic databases, and the structural models of solutions used in the development of these databases. Featuring examples from a wide range of systems including metals, salts, ceramics, refractories, and concentrated aqueous solutions, Phase Diagrams and Thermodynamic Modeling of Solutions is a vital resource for researchers and developers in materials science, metallurgy, combustion and energy, corrosion engineering, environmental engineering, geology, glass technology, nuclear engineering, and other fields of inorganic chemical and materials science and engineering. Additionally, experts involved in developing thermodynamic databases will find a comprehensive reference text of current solution models. Presents a rigorous and complete development of thermodynamics for readers who already have a basic understanding of chemical thermodynamics Provides an in-depth understanding of phase equilibria Includes information that can be used as a text for graduate courses on thermodynamics and phase diagrams, or on solution modeling Covers several types of phase diagrams (paraequilibrium, solidus projections, first-melting projections, Scheil diagrams, enthalpy diagrams), and more
Download or read book Simulation Methods for Polymers written by Michael Kotelyanskii and published by CRC Press. This book was released on 2004-03-01 with total page 572 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Complex Plasmas written by Michael Bonitz and published by Springer Science & Business Media. This book was released on 2014-04-09 with total page 495 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Download or read book Energy Research Abstracts written by and published by . This book was released on 1990 with total page 498 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Thermal Behaviour and Applications of Carbon Based Nanomaterials written by Dimitrios V. Papavassiliou and published by Elsevier. This book was released on 2020-04-15 with total page 368 pages. Available in PDF, EPUB and Kindle. Book excerpt: Nanocomposites with Carbon-based nanofillers (e.g., carbon nanotubes, graphene sheets and nanoribbons etc.) form a class of extremely promising materials for thermal applications. In addition to exceptional material properties, the thermal conductivity of the carbon-based nanofillers can be higher than any other known material, suggesting the possibility to engineer nanocomposites that are both lightweight and durable, and have unique thermal properties. This potential is hindered by thermal boundary resistance (TBR) to heat transfer at the interface between nanoinclusions and the matrix, and by the difficulty to control the dispersion pattern and the orientation of the nanoinclusions. Thermal Behaviour and Applications of Carbon-Based Nanomaterials: Theory, Methods and Applications explores heat transfer in nanocomposites, discusses techniques predicting and modeling the thermal behavior of carbon nanocomposites at different scales, and methods for engineering applications of nanofluidics and heat transfer. The chapters combine theoretical explanation, experimental methods and computational analysis to show how carbon-based nanomaterials are being used to optimise heat transfer. The applications-focused emphasis of this book makes it a valuable resource for materials scientists and engineers who want to learn more about nanoscale heat transfer. Offers an informed overview of how carbon nanomaterials are currently used for nanoscale heat transfer Discusses the major applications of carbon nanomaterials for heat transfer in a variety of industry sectors Details the major computational methods for the analysis of the thermal properties of carbon nanomaterials
Download or read book ERDA Energy Research Abstracts written by United States. Energy Research and Development Administration. Technical Information Center and published by . This book was released on 1976 with total page 724 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Nuclear Science Abstracts written by and published by . This book was released on 1972 with total page 1472 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book ERDA Research Abstracts written by United States. Energy Research and Development Administration and published by . This book was released on 1976 with total page 716 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Treatise on Geophysics written by and published by Elsevier. This book was released on 2015-04-17 with total page 5604 pages. Available in PDF, EPUB and Kindle. Book excerpt: Treatise on Geophysics, Second Edition, is a comprehensive and in-depth study of the physics of the Earth beyond what any geophysics text has provided previously. Thoroughly revised and updated, it provides fundamental and state-of-the-art discussion of all aspects of geophysics. A highlight of the second edition is a new volume on Near Surface Geophysics that discusses the role of geophysics in the exploitation and conservation of natural resources and the assessment of degradation of natural systems by pollution. Additional features include new material in the Planets and Moon, Mantle Dynamics, Core Dynamics, Crustal and Lithosphere Dynamics, Evolution of the Earth, and Geodesy volumes. New material is also presented on the uses of Earth gravity measurements. This title is essential for professionals, researchers, professors, and advanced undergraduate and graduate students in the fields of Geophysics and Earth system science. Comprehensive and detailed coverage of all aspects of geophysics Fundamental and state-of-the-art discussions of all research topics Integration of topics into a coherent whole
Download or read book Journal of Computational and Theoretical Nanoscience written by and published by . This book was released on 2005 with total page 662 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book ERDA Energy Research Abstracts written by United States. Energy Research and Development Administration and published by . This book was released on 1976-05 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Physics Briefs written by and published by . This book was released on 1990 with total page 1060 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Characterization Techniques for Perovskite Solar Cell Materials written by Meysam Pazoki and published by Elsevier. This book was released on 2019-11-14 with total page 278 pages. Available in PDF, EPUB and Kindle. Book excerpt: Characterization Techniques for Perovskite Solar Cell Materials: Characterization of Recently Emerged Perovskite Solar Cell Materials to Provide an Understanding of the Fundamental Physics on the Nano Scale and Optimize the Operation of the Device Towards Stable and Low-Cost Photovoltaic Technology explores the characterization of nanocrystals of the perovskite film, related interfaces, and the overall impacts of these properties on device efficiency. Included is a collection of both main and research techniques for perovskite solar cells. For the first time, readers will have a complete reference of different characterization techniques, all housed in a work written by highly experienced experts. Explores various characterization techniques for perovskite solar cells and discusses both their strengths and weaknesses Discusses material synthesis and device fabrication of perovskite solar cells Includes a comparison throughout the work on how to distinguish one perovskite solar cell from another
Download or read book Microscale and Nanoscale Heat Transfer written by C.B. Sobhan and published by CRC Press. This book was released on 2008-06-12 with total page 317 pages. Available in PDF, EPUB and Kindle. Book excerpt: Through analyses, experimental results, and worked-out numerical examples, Microscale and Nanoscale Heat Transfer: Fundamentals and Engineering Applications explores the methods and observations of thermophysical phenomena in size-affected domains. Compiling the most relevant findings from the literature, along with results from their own re
