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Weighted density approximation for bonding in molecules: ring and cage polymers

Sweatman, M.B. (2003) Weighted density approximation for bonding in molecules: ring and cage polymers. Journal of Physics: Condensed Matter, 15 (23). pp. 3875-3890. ISSN 0953-8984

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    Abstract

    The focus of this work is the bonded contribution to the intrinsic Helmholtz free energy of molecules. A weighted density approximation (WDA) for this contribution is presented within the interaction site model (ISM) for ring and cage polymers. The resulting density functional theory (ISM/WDA) for these systems is no more complex than theories for a pure simple fluid, and much less complex than density functional approaches that treat the bonding functional exactly. The ISM/WDA bonding functional is much more accurate than either the ISM/HNC or ISM/PY bonding functionals, which are related to the reference interaction-site model (RISM)/HNC and RISM/PY integral equations respectively, for ideal ring polymers. This means that the ISM/WDA functional should generally be more accurate for most 'real' ring or cage polymer systems when any reasonable approximation for the 'excess' contribution to the intrinsic Helmholtz free energy is employed.

    Item type: Article
    ID code: 3779
    Keywords: weighted density, bonding molecules, ring polymers, cage polymers, condensed matter, Chemical technology, Materials Science(all), Condensed Matter Physics
    Subjects: Technology > Chemical technology
    Department: Faculty of Engineering > Chemical and Process Engineering
    Related URLs:
      Depositing user: Strathprints Administrator
      Date Deposited: 04 Jul 2007
      Last modified: 04 Sep 2014 13:08
      URI: http://strathprints.strath.ac.uk/id/eprint/3779

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