Transport properties of dense fluid mixtures using nonequilibrium molecular dynamics. Final report, September 15, 1987--March 14, 1997

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Computer Simulation Studies were carried out using the method of equilibrium and nonequilibrium molecular dynamics (NEMD) to examine a wide range of transport processes in both fluids and fluid mixtures. This included testing a wide range of mixing rules for thermal conductivity and viscosity. In addition a method was developed to calculate the internal rotational contributions to thermal conductivity and the accuracy of current methods for predicting these contributions were examined. These comparisons were then used to suggest possible ways of improving these theories. The method of NEMD was also used to examine the critical enhancements of thermal conductivity. Finally, ... continued below

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10 p.

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Murad, S. May 1, 1997.

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Description

Computer Simulation Studies were carried out using the method of equilibrium and nonequilibrium molecular dynamics (NEMD) to examine a wide range of transport processes in both fluids and fluid mixtures. This included testing a wide range of mixing rules for thermal conductivity and viscosity. In addition a method was developed to calculate the internal rotational contributions to thermal conductivity and the accuracy of current methods for predicting these contributions were examined. These comparisons were then used to suggest possible ways of improving these theories. The method of NEMD was also used to examine the critical enhancements of thermal conductivity. Finally, molecular simulations were carried out to study the various transport coefficients of fluids confined by membranes, as well as important transport processes such as osmosis, and reverse osmosis.

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10 p.

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OSTI as DE97006759

Medium: P; Size: 10 p.

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  • Other Information: PBD: May 1997

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  • Other: DE97006759
  • Report No.: DOE/ER/13769--9
  • Grant Number: FG02-87ER13769
  • DOI: 10.2172/491501 | External Link
  • Office of Scientific & Technical Information Report Number: 491501
  • Archival Resource Key: ark:/67531/metadc674181

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  • May 1, 1997

Added to The UNT Digital Library

  • July 25, 2015, 2:21 a.m.

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  • April 6, 2017, 7:13 p.m.

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Murad, S. Transport properties of dense fluid mixtures using nonequilibrium molecular dynamics. Final report, September 15, 1987--March 14, 1997, report, May 1, 1997; United States. (digital.library.unt.edu/ark:/67531/metadc674181/: accessed December 14, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.