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Molecular shape controls dipolar correlations in polar liquids

  • Marceau Hénot
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Abstract

The dielectric constant of polar liquids depends not only on the magnitude of the molecular dipole moment but also on short range orientational correlations between neighboring dipoles. How molecular structure determines these correlations, quantified by the Kirkwood correlation factor gK, remains unclear. Using molecular dynamics simulations of model polar liquids without hydrogen bonding, we show that molecular shape plays a central role. We interpret gK as resulting from the combination of dipolar interactions and steric effects, which together favor either alignment or antialignment of neighboring molecules. Depending on molecular shape, gK can either increases or decreases upon cooling, or change monotony. A minimal model of dipoles on a cubic lattice reproduces these three regimes and attributes the nonmonotonic case to a competition between the first layer of neighbors, which favors alignment, and the second layer, which favors antialignment.

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Cite

BibTeXRIS
BibTeX
@misc{henot2026molecular,
  title = {{Molecular shape controls dipolar correlations in polar liquids}},
  author = {Marceau Hénot},
  howpublished = {arXiv},
  year = {2026},
  month = oct,
  doi = {10.48550/arxiv.2610.37489},
  eprint = {2610.37489},
  archivePrefix = {arXiv},
  url = {https://arxiv.org/abs/2610.37489},
}
RIS
TY  - UNPB
TI  - Molecular shape controls dipolar correlations in polar liquids
AU  - Marceau Hénot
PY  - 2026
DA  - 2026/10/27
PB  - arXiv
DO  - 10.48550/arxiv.2610.37489
UR  - https://arxiv.org/abs/2610.37489
AB  - The dielectric constant of polar liquids depends not only on the magnitude of the molecular dipole moment but also on short range orientational correlations between neighboring dipoles. How molecular structure determines these correlations, quantified by the Kirkwood correlation factor g_K, remains unclear. Using molecular dynamics simulations of model polar liquids without hydrogen bonding, we show that molecular shape plays a central role. We interpret g_K as resulting from the combination of dipolar interactions and steric effects, which together favor either alignment or antialignment of neighboring molecules. Depending on molecular shape, g_K can either increases or decreases upon cooling, or change monotony. A minimal model of dipoles on a cubic lattice reproduces these three regimes and attributes the nonmonotonic case to a competition between the first layer of neighbors, which favors alignment, and the second layer, which favors antialignment.
ER  -