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
JournalThe Journal of Chemical Physics
Volume118
Issue number5
DOIs
Publication statusPublished - Feb 1 2003
Externally publishedYes

Fingerprint

Density functional theory
Polymers
Gases
density functional theory
polymers
Liquids
liquids
gases
Chemical potential
interactions
Integral equations
integral equations
expansion

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

A density-functional theory for polymer liquids based on the interaction site model. / Sumi, Tomonari; Hirata, Fumio.

In: The Journal of Chemical Physics, Vol. 118, No. 5, 01.02.2003, p. 2431-2442.

Research output: Contribution to journalArticle

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