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

Monika Valisko (1) , Tibor Varga (2) , András Baczoni (2) , Dezso Boda (2)

1 Department of Physical Chemistry
2 University of Pannonia

We have investigated the structural change of dipolar hard sphere fluid while we change the dipole from an idealized 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).

Mots clés: Physical Sciences

Monika Valisko, Tibor Varga, András Baczoni, Dezso Boda. The structure of strongly dipolar hard spheres fluids with extended dipoles by Monte Carlo simulations. Molecular Physics, 2010, 108 (01), pp.87-96. ⟨10.1080/00268970903514553⟩. ⟨hal-00565913⟩