Mechanistic model for the dielectric spectrum of a simple dielectric material

ABSTRACT

In this paper, we perform molecular dynamics simulations of a dielectric fluidic material composed of permanent molecular dipoles. The dielectric spectrum features two peaks at lower frequencies than the system phonon frequency. The primary peak is observed at all temperatures studied and shifts toward lower frequencies as the temperature decreases. During this shift, the secondary peak emerges with a higher peak frequency than the primary peak. The secondary peak amplitude increases as the temperature decreases. Both peaks are dependent on the wavevector; in the small wavevector regime, the primary peak is shifted to higher frequencies as the wavevector squared and the secondary peak amplitude increases as the wavevector increases, but shows no shift in frequency. From the polarisation balance equation, we propose a model for the dielectric spectrum. This captures the spectrum features, and we conjecture that the primary peak is due to dipole moment correlations (Debye-type) and the secondary peak is due to the correlation between the dipole moment and a microscopic local field.

KEYWORDS:

• Dielectric materials
• molecular dynamic simulations
• polarisation
• amorphous materials

Acknowledgments

This work was supported by the VILLUM Foundation's grant Matter (16515).

Disclosure statement

No potential conflict of interest was reported by the author(s).

Additional information

Funding

This work was supported by the VILLUM Foundation's (Villum Fonden) grant Matter (16515).