A density-functional theory for polymer liquids based on the interaction site model

Tomonari Sumi, Fumio Hirata

Research output: Contribution to journalArticle

13 Citations (Scopus)

Abstract

The site-density integral equation (SDIE) for polymer liquids under an arbitrary external field was derived by the density-functional theory (DFT). The ideal chain gas was employed in order to make the DFT computationally tractable. Thus, many-body effects were considered through an effective external field acting on the ideal chain gas. The effectivie external field was described by the site-density expansion of the excess intrinsic chemical potential from the ideal chain gas up to the first order.

Original languageEnglish
Pages (from-to)2431-2442
Number of pages12
JournalJournal of Chemical Physics
Volume118
Issue number5
DOIs
Publication statusPublished - Feb 1 2003
Externally publishedYes

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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