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Chemical Detail Force Fields for Mesogenic Molecules.

Ivo Cacelli1, Antonella Cimoli1, Luca De Gaetani1

  • 1Dipartimento di Chimica e Chimica Industriale, Università di Pisa, via Risorgimento 35, I-56126 Pisa, Italy.

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|November 27, 2015
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Summary

This study developed a force field for 4,4′-di-n-heptyl azoxybenzene, enabling accurate simulations of its liquid crystal phases. Molecular dynamics simulations successfully reproduced experimental properties, validating the new computational model.

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Area of Science:

  • Computational Chemistry
  • Materials Science
  • Condensed Matter Physics

Background:

  • Accurate molecular modeling is crucial for understanding material properties.
  • Developing reliable force fields is essential for large-scale simulations of complex molecules.

Purpose of the Study:

  • To develop and validate a force field for 4,4′-di-n-heptyl azoxybenzene.
  • To enable classical bulk simulations of this molecule's behavior.

Main Methods:

  • Ab initio calculations were used to sample potential energy surfaces.
  • Density functional theory (DFT) computed molecular flexibility parameters.
  • Fragmentation Reconstruction Method (FRM) derived intermolecular pair potentials.
  • Molecular dynamics (MD) simulations were performed on systems of varying sizes.

Main Results:

  • A robust force field was parameterized for intra- and intermolecular interactions.
  • MD simulations revealed the presence of ordered and isotropic phases.
  • Computed properties showed good agreement with experimental data.

Conclusions:

  • The developed force field accurately represents the behavior of 4,4′-di-n-heptyl azoxybenzene.
  • This model facilitates further computational studies of azoxybenzene liquid crystals.