Theoretical Treatment of the Thermophysical Properties of Fluids Containing Chain-like Molecules PDF Download
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ISBN:
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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.
Author:
Publisher:
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.
Author:
Publisher:
ISBN:
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.
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: United States. Congress. House. Committee on Appropriations. Subcommittee on Energy and Water Development
Publisher:
ISBN:
Category : Energy development
Languages : en
Pages : 2094
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Book Description
Author: United States. Congress. House. Committee on Appropriations. Subcommittee on Energy and Water Development
Publisher:
ISBN:
Category : Energy development
Languages : en
Pages : 2018
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Author:
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ISBN:
Category : Chemistry
Languages : en
Pages : 176
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Author:
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Category : Aeronautics
Languages : en
Pages : 440
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Author:
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Category : Power resources
Languages : en
Pages : 472
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Author: Harpreet Singh Gulati
Publisher:
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Category :
Languages : en
Pages : 564
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Book Description
Author: J. R. Solana
Publisher: CRC Press
ISBN: 1439807752
Category : Science
Languages : en
Pages : 408
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Book Description
This book, Perturbation Theories for the Thermodynamic Properties of Fluids and Solids, provides a comprehensive review of current perturbation theories—as well as integral equation theories and density functional theories—for the equilibrium thermodynamic and structural properties of classical systems. Emphasizing practical applications, the text avoids complex theoretical derivations as much as possible. It begins with discussions of the nature of intermolecular forces and simple potential models. The book also presents a summary of statistical mechanics concepts and formulae. In addition, it reviews simulation techniques, providing background for the performance analyses of theories executed throughout the text using simulation data. Chapters describe integral equation theories, theoretical approaches for hard-sphere fluid or solid systems, and perturbation theories for simple fluids and solids for monocomponent and multicomponent systems. They also cover density functional theories for inhomogeneous systems and perturbative and nonperturbative approaches to describe the structure and thermodynamics of hard-body molecular fluids. The final chapter examines several more challenging systems, such as fluids near the critical point, liquid metals, molten salts, colloids, and aqueous protein solutions. This book offers a thorough account of the available equilibrium theories for the thermodynamic and structural properties of fluids and solids, with special focus on perturbation theories, emphasizing their applications, strengths, and weaknesses. Appropriate for experienced researchers as well as postgraduate students, the text presents a wide-ranging yet detailed view and provides a useful guide to the application of the theories described.
