Dipolar Order in Molecular Fluids: II. Molecular Influence

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Abstract

The influence on the short-range packing in dipolar fluids by molecular shape and by additional higher order electrostatic moments has been investigated by molecular dynamic simulations. The dipole polarization was found to decrease as the particles were elongated parallel to the dipole and to increase for elongation perpendicular to the dipole, eventually forming a nematic order. The addition of a quadrupole lead to a reduction of the polarization, and the influence of an axial octupole was weaker and more complex. Both a decrease and an increase of the polarization is possible depending on the relative dipole-dipole and octupole-octupole interaction strengths and the relative direction of the symmetry axes of the moments. These observations were attributed to the different parity of a dipole and a quadrupole and the same parity of a dipole and an axial octupole under reflection. In addition, further insights into the formation of dipole polarization were obtained. Short polar and long equatorial radii and strong dipole-dipole interaction are particle properties that promote a fluid with a high dipole polarization.

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Research areas and keywords

Subject classification (UKÄ) – MANDATORY

  • Physical Chemistry
  • Theoretical Chemistry

Keywords

  • Dipolar order, Molecular fluid, Molecular shape, Electrostatic, multipole moment
Original languageEnglish
Pages (from-to)418-440
JournalJournal of Statistical Physics
Volume145
Issue number2
Publication statusPublished - 2011
Publication categoryResearch
Peer-reviewedYes

Bibliographic note

The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Physical Chemistry 1 (S) (011001006), Theoretical Chemistry (S) (011001039)