Density Functional Theory of Simple Polymers in a Slit Pore: 2. The Role of Compressibility and Field Type

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Simple tangent, hard site chains near a hard wall are modeled with a Density Functional (DF) theory that uses the direct correlation function, c(r), as its ''input''. Two aspects of this DF theory are focused upon: (1) the consequences of variations in c(r)'s detailed form; and (2) the correct way to introduce c(r) into the DF formalism. The most important aspect of c(r) is found to be its integrated value, {cflx c}(0). Indeed, it appears that, for fixed {cflx c}(0), all reasonable guesses of the detailed shape of c(r) result in surprisingly similar density distributions, {rho}(r). Of course, the more ... continued below

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46 p.

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CURRO,JOHN G.; HOOPER,JUSTIN B.; MCCOY,JOHN D.; PILEGGI, MORGAN T. & WEINHOLD,JEFFREY D. October 28, 1999.

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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

Simple tangent, hard site chains near a hard wall are modeled with a Density Functional (DF) theory that uses the direct correlation function, c(r), as its ''input''. Two aspects of this DF theory are focused upon: (1) the consequences of variations in c(r)'s detailed form; and (2) the correct way to introduce c(r) into the DF formalism. The most important aspect of c(r) is found to be its integrated value, {cflx c}(0). Indeed, it appears that, for fixed {cflx c}(0), all reasonable guesses of the detailed shape of c(r) result in surprisingly similar density distributions, {rho}(r). Of course, the more accurate the c(r), the better the {rho}(r). As long as the length scale introduced by c(r) is roughly the hard site diameter and as long as the solution remains liquid-like, the {rho}(r) is found to be in good agreement with simulation results. The c(r) is used in DF theory to calculate the medium-induced-potential, U{sub M}(r) from the density distribution, {rho}(r). The form of U{sub M}(r) can be chosen to be one of a number of different forms. It is found that the forms for U{sub M}(r), which yield the most accurate results for the wall problem, are also those which were suggested as accurate in previous, related studies.

Physical Description

46 p.

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OSTI as DE00014156

Medium: P; Size: 46 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.: SAND99-2779J
  • Grant Number: AC04-94AL85000
  • DOI: 10.1063/1.480335 | External Link
  • Office of Scientific & Technical Information Report Number: 14156
  • Archival Resource Key: ark:/67531/metadc620801

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  • October 28, 1999

Added to The UNT Digital Library

  • June 16, 2015, 7:43 a.m.

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  • April 12, 2017, 6:49 p.m.

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CURRO,JOHN G.; HOOPER,JUSTIN B.; MCCOY,JOHN D.; PILEGGI, MORGAN T. & WEINHOLD,JEFFREY D. Density Functional Theory of Simple Polymers in a Slit Pore: 2. The Role of Compressibility and Field Type, article, October 28, 1999; Albuquerque, New Mexico. (digital.library.unt.edu/ark:/67531/metadc620801/: accessed September 25, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.