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Dipolar Order in Molecular Fluids: II. Molecular Influence

Linse, Per LU and Karlström, Gunnar LU (2011) In Journal of Statistical Physics 145(2). p.418-440
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... (More)
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. (Less)
Please use this url to cite or link to this publication:
author
organization
publishing date
type
Contribution to journal
publication status
published
subject
keywords
Dipolar order, Molecular fluid, Molecular shape, Electrostatic, multipole moment
in
Journal of Statistical Physics
volume
145
issue
2
pages
418 - 440
publisher
Springer
external identifiers
  • wos:000297135400015
  • scopus:81155155545
ISSN
1572-9613
DOI
10.1007/s10955-011-0352-2
language
English
LU publication?
yes
id
950a9455-e290-4341-a5e3-4e7786ac7c2e (old id 2252700)
date added to LUP
2011-12-22 10:13:28
date last changed
2017-10-08 03:56:24
@article{950a9455-e290-4341-a5e3-4e7786ac7c2e,
  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.},
  author       = {Linse, Per and Karlström, Gunnar},
  issn         = {1572-9613},
  keyword      = {Dipolar order,Molecular fluid,Molecular shape,Electrostatic,multipole moment},
  language     = {eng},
  number       = {2},
  pages        = {418--440},
  publisher    = {Springer},
  series       = {Journal of Statistical Physics},
  title        = {Dipolar Order in Molecular Fluids: II. Molecular Influence},
  url          = {http://dx.doi.org/10.1007/s10955-011-0352-2},
  volume       = {145},
  year         = {2011},
}