The structure of strongly dipolar hard sphere fluids with extended dipoles by Monte Carlo simulations |
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Authors: | Mónika Valiskó Tibor Varga András Baczoni Dezső Boda |
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Affiliation: | 1. Department of Physical Chemistry , University of Pannonia , H-8201 Veszprém, PO Box 158, Hungary valisko@almos.vein.hu;3. Department of Physical Chemistry , University of Pannonia , H-8201 Veszprém, PO Box 158, Hungary |
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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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Keywords: | dipolar hard sphere extended dipoles Monte Carlo simulations |
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