The structure of strongly dipolar hard sphere fluids with extended dipoles by Monte Carlo simulations

Monika Valisko, Tibor Varga, Andras Baczoni, Dezs Boda

Research output: Contribution to journalArticle

6 Citations (Scopus)

Abstract

We have investigated the structural change of dipolar hard sphere fluid while we change the dipole from an idealised point dipole (pDHS fluid) to a physically more realistic extended dipole (eDHS fluid) by increasing the distance d of the two point charges q while keeping the dipole moment = qd fixed. We discuss our results on the basis of the first- and second-rank orientational order parameters, angular distribution functions, chain-length distributions, and snapshots. At a low density, we have found chain formation with longer chains as the distance d is increased. At a high density, we have found phase transition from an orientationally ordered ferroelectric nematic phase (at low d) into an isotropic liquid containing chains (at large d).

Original languageEnglish
Pages (from-to)87-96
Number of pages10
JournalMolecular Physics
Volume108
Issue number1
DOIs
Publication statusPublished - Oct 2010

Keywords

  • Dipolar hard sphere
  • Extended dipoles
  • Monte Carlo simulations

ASJC Scopus subject areas

  • Biophysics
  • Molecular Biology
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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