Density functional theory of simple polymers in a slit pore: 3. Surface tension

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Description

In a previous study of tangent site chains near a surface, the inhomogeneous density profiles were found through Density Functional theory. In the current study, the surface tensions of these systems are found from the results of the previous study through a thermodynamic integration. The calculated surface tensions are then compared to those found directly through computer simulation. Both the surface tension and surface excess for polymeric systems are shown to qualitatively differ from those of atomic systems, although certain similarities are seen at high densities.

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19 p.

Creation Information

HOOPER,JUSTIN B.; MCCOY,JOHN D.; CURRO,JOHN G. & VAN SWOL,FRANK B. April 4, 2000.

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  • Sandia National Laboratories
    Publisher Info: Sandia National Labs., Albuquerque, NM, and Livermore, CA (United States)
    Place of Publication: Albuquerque, New Mexico

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Description

In a previous study of tangent site chains near a surface, the inhomogeneous density profiles were found through Density Functional theory. In the current study, the surface tensions of these systems are found from the results of the previous study through a thermodynamic integration. The calculated surface tensions are then compared to those found directly through computer simulation. Both the surface tension and surface excess for polymeric systems are shown to qualitatively differ from those of atomic systems, although certain similarities are seen at high densities.

Physical Description

19 p.

Notes

OSTI as DE00753415

Medium: P; Size: 19 pages

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  • Journal Name: The Journal of Chemical Physics; Other Information: Submitted to The Journal of Chemical Physics

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  • Report No.: SAND2000-0837J
  • Grant Number: AC04-94AL85000
  • Office of Scientific & Technical Information Report Number: 753415
  • Archival Resource Key: ark:/67531/metadc707135

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  • April 4, 2000

Added to The UNT Digital Library

  • Sept. 12, 2015, 6:31 a.m.

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  • April 7, 2017, 4:27 p.m.

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HOOPER,JUSTIN B.; MCCOY,JOHN D.; CURRO,JOHN G. & VAN SWOL,FRANK B. Density functional theory of simple polymers in a slit pore: 3. Surface tension, article, April 4, 2000; Albuquerque, New Mexico. (digital.library.unt.edu/ark:/67531/metadc707135/: accessed September 24, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.