Multiscale Modeling and Simulation Platform for Materials and Life Sciences

J-OCTA

Multiscale Modeling and Simulation Platform for Materials and Life Sciences

J-OCTA

Simulation
Molecular Dynamics
Dielectric Dispersion
Dielectric Relaxation
Complex Permittivity

Dielectric dispersion of water in the GHz frequency range (2)

Full-Atomistic Molecular Dynamics (FAMD) was used to apply GHz-range external electric fields to water and evaluate the complex dielectric constant (real and imaginary parts). The phase lag in polarization response to periodic electric fields was analyzed to calculate the dielectric constant at each frequency. This method enables direct evaluation of dielectric properties at specific frequencies.
Use Cases Highlights
  • Evaluation of complex dielectric constant using external electric fields
  • Capability to analyze frequency dependence
  • Validation of method reliability

Evaluation of complex permittivity using external electric fields

A model in which a periodic electric field is applied in the Z-axis direction to a water molecule system is shown. This model is prepared for evaluating dielectric response in the GHz range.

Model of water

Capability to analyze frequency dependence

The polarization response to an electric field of 6.5 GHz is shown. Calculation results and fitting results are overlaid, and the phase lag in polarization is visually confirmed.

Polarization response to periodic electric field

Validated for methodological reliability

The evaluation results of the complex permittivity (real and imaginary parts) of water at multiple frequencies are shown. The results match those obtained from the dielectric relaxation function, confirming the validity of the method.

Dielectric dispersion of water
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