Theoretical Treatment of the Bulk and Surface Properties of Fluids Containing Long, Flexible Molecules PDF Download
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Languages : en
Pages : 5
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Book Description
Purpose is to develop an equation of state for predicting the thermodynamic properties of fluids containing chain-like molecules ranging from alkanes to polymers. Foundation of this work is the Generalized Flory Dimer (GFD) theory. GFD is extended to square-well chain mixtures. The second virial coefficient has been evaluated for hard-chain and square-well chain fluids using a Monte Carlo approach. The polymer RISM theory was used to determine the segment-segment radial distributrion function for hard chain fluids. Monte Carlo simulations are being performed of the self-diffusion coeffient, shear and longitudinal viscosities, and thermal conductivity for hard chain fluids. (DLC).
Author:
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ISBN:
Category :
Languages : en
Pages : 5
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Book Description
Purpose is to develop an equation of state for predicting the thermodynamic properties of fluids containing chain-like molecules ranging from alkanes to polymers. Foundation of this work is the Generalized Flory Dimer (GFD) theory. GFD is extended to square-well chain mixtures. The second virial coefficient has been evaluated for hard-chain and square-well chain fluids using a Monte Carlo approach. The polymer RISM theory was used to determine the segment-segment radial distributrion function for hard chain fluids. Monte Carlo simulations are being performed of the self-diffusion coeffient, shear and longitudinal viscosities, and thermal conductivity for hard chain fluids. (DLC).
Author:
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ISBN:
Category :
Languages : en
Pages : 14
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Book Description
This research program was designed to enhance our understanding of the behavior of fluids and fluid mixtures containing chain-like molecules. The original objective was to explain and predict the experimentally observed thermophysical properties, including phase equilibria and dynamics, of systems containing long flexible molecules ranging in length from alkanes to polymers. Over the years the objectives were expanded to include the treatment of molecules that were not chain-like. Molecular dynamics and Monte Carlo computer simulations were used to investigate how variations in molecular size, shape and architecture influence the types of phase equilibria, thermodynamic properties, structure and surface interactions that are observed experimentally. The molecular insights and theories resulting from this program could eventually serve as the foundation upon which to build correlations of the properties of fluids that are both directly and indirectly related to the Nation's energy resources including: petroleum, natural gas, and polymer solutions, melts, blends, and materials.
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Category : Aeronautics
Languages : en
Pages : 488
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Book Description
Lists citations with abstracts for aerospace related reports obtained from world wide sources and announces documents that have recently been entered into the NASA Scientific and Technical Information Database.
Author: Christopher G. Gray
Publisher: Oxford University Press
ISBN: 0191004871
Category : Science
Languages : en
Pages : 785
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Book Description
Existing texts on the statistical mechanics of liquids treat only spherical molecules. However, nearly all fluids of practical interest are composed of non-spherical molecules that are often dipolar or exhibit other kinds of electrostatic forces. This book describes the statistical mechanical theory of fluids of non-spherical molecules and its application to the calculation of physical properties, and is a sequel to Theory of Molecular Fluids. Volume 1: Fundamentals by C.G. Gray and K.E. Gubbins. The emphasis is on the new phenomena that arise due to the non-spherical nature of the intermolecular forces, such as new phase transitions, structural features and dielectric effects. It contains chapters on the thermodynamic properties of pure and mixed fluids, surface properties, X-ray and neutron diffraction structure factors, dielectric properties and spectroscopic properties. The book is aimed at beginning graduate students and research workers in chemistry, physics, materials science and engineering.
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Category :
Languages : en
Pages : 23
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Book Description
The author has been engaged in a research program aimed at enhancing the understanding of the thermo-physical properties of fluids containing long, flexible, chain-like molecules. She has been working on four main fronts: (1) the development of an equation of state that is capable of predicting the experimentally observed thermodynamic properties, including phase equilibria, of fluids containing chain-like molecules ranging in length from alkanes to polymers; (2) computer simulation studies of the transport properties of chain fluids, with special focus on the role played by entanglements in the dynamical properties of polymer melts, (3) computer simulation studies and theoretical treatment of the static and dynamic properties of polymer networks and gels, and (4) computer simulation studies of the permeation of penetrants in polymer membranes. The theories resulting from this research could eventually serve as the foundation upon which to build correlations of petroleum and natural gas, as well as of polymer solutions, melts, blends, networks, and gels. In this progress report the author summarizes work accomplished under DOE sponsorship of the period December 1993 to December 1996. In section 2, she summarizes the stated objectives of their previous (1993) proposal, indicating which work has been accomplished, which work is continuing, and which work has been discontinued. In section 3, she summarizes the three new objectives that were added after December 1993. In section 4, she provides a detailed description of the work accomplished, omitting those descriptions that appear in the accompanying proposal. In section 5, she describes their human resource development efforts. Finally, in section 6 she lists the publications resulting from this work. Abstracts of these papers are presented in the appendix.
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Category : Power resources
Languages : en
Pages : 472
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Book Description
Author: Sture Nordholm
Publisher: Elsevier
ISBN: 0128111909
Category : Technology & Engineering
Languages : en
Pages : 382
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Book Description
Generalized van der Waals Theory of Molecular Fluids in Bulk and at Surfaces presents successful research on the development of a new density theory of fluids that makes it possible to understand and predict a wide range of properties and phenomena. The book brings together recent advances relating to the Generalized van der Waals Theory and its use in fluid property calculations. The mathematics presentation is oriented to an audience of varying backgrounds, and readers will find exercises that can be used as a textbook for a course at the upper undergraduate or graduate level in physics or chemistry. In addition, it is ideal for scientists from other areas, such as geophysics, oceanography and molecular biology who are interested in learning about, and understanding, molecular fluids. Presents an approximate, but fully derived and physically explained, theory of molecular fluids to facilitate broad applications Derives a density functional theory of classical fluids and applies it to obtain equations of state, as well as non-uniform fluid properties, e.g., surface tension and adsorption Demonstrates how the theory can be applied to complex multi-center molecules forming a polymer fluid Provides user-friendly programs to redraw figures for variable parameters and to perform calculations in particular applications Includes a set of exercises to support use of the book in a course
Author: Hong Wei Xiang
Publisher: Elsevier
ISBN: 0080459048
Category : Science
Languages : en
Pages : 249
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Book Description
The corresponding-states principle helps the understanding and calculating of thermodynamic, transport, and surface properties of substances in various states, required by our modern lifestyle. The Corresponding-States Principle and its Practice: Thermodynamic, Transport and Surface Properties of Fluids describes the origins and applications of the principle from a universal point of view with comparisons to experimental data where possible. It uses the universal theory to explain present theories. Emphasis is on the properties of pure systems, and the corresponding-states theory can also be extended to mixtures, which are treated as pure systems. Furthermore, the author discusses current progress, and shows technicians how to derive practical equations from molecular modeling. The Corresponding-States Principle and its Practice: Thermodynamic, Transport and Surface Properties of Fluids is the ideal handbook for those in chemical science and engineering related to energy, environment, natural gas, and petroleum. * Describes the origins and applications from a universal viewpoint* Includes experimental data for comparisons * Suitable for researchers, applied engineers, and those interested in the corresponding states theory
Author: Zvonimir B. Maksic
Publisher: Springer Science & Business Media
ISBN: 3642581838
Category : Science
Languages : en
Pages : 462
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Book Description
The French chemist Marcelin Berthelot put forward a classical and by now an often cited sentence revealing the quintessence of the chemical science: "La Chimie cree son objet". This is certainly true because the largest number of molecular compounds were and are continuously synthesized by chemists themselves. However, modern computational quantum chemistry has reached a state of maturity that one can safely say: "La Chimie Theorique cree son objet" as well. Indeed, modern theoretical chemistry is able today to provide reliable results on elusive systems such as short living species, reactive intermediates and molecules which will perhaps never be synthesized because of one or another type of instability. It is capable of yielding precious information on the nature of the transition states, reaction paths etc. Additionally, computational chemistry gives some details of the electronic and geometric structure of molecules which remain hidden in experimental examinations. Hence, it follows that powerful numerical techniques have substantially enlarged the domain of classical chemistry. On the other hand, interpretive quantum chemistry has provided a conceptual framework which enabled rationalization and understanding of the precise data offered either by experiment or theory. It is modelling which gives a penetrating insight into the chemical phenomena and provides order in raw experimental results which would otherwise represent just a large catalogue of unrelated facts.
Author: Kostya Trachenko
Publisher: Cambridge University Press
ISBN: 1009355503
Category : Science
Languages : en
Pages : 227
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Book Description
Of the three basic states of matter, liquid is perhaps the most complex. While its flow properties are described by fluid mechanics, its thermodynamic properties are often neglected, and for many years it was widely believed that a general theory of liquid thermodynamics was unattainable. In recent decades that view has been challenged, as new advances have finally enabled us to understand and describe the thermodynamic properties of liquids. This book explains the recent developments in theory, experiment and modelling that have enabled us to understand the behaviour of excitations in liquids and the impact of this behaviour on heat capacity and other basic properties. Presented in plain language with a focus on real liquids and their experimental properties, this book is a useful reference text for researchers and graduate students in condensed matter physics and chemistry as well as for advanced courses covering the theory of liquids.
