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

Valiskó, Mónika and Varga, Tibor and Baczoni, András and Boda, Dezső (2010) The structure of strongly dipolar hard sphere fluids with extended dipoles by Monte Carlo simulations. Molecular Physics, 108 (1). pp. 87-96. ISSN 0026-8976, ESSN: 1362-3028

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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 μ = 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).

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