Insulating materials which become polarized when an external electric field is applied are called dielectric materials. In particular, some polymers can also be classified as dielectric materials.
The electrical properties of dielectric materials can be derived from the dielectric constant. The dielectric constant is also called relative permittivity. A large value for this dielectric constant means that the polarization efficiency of the material is high. Experimentally, we can measure the dielectric constant as the capacitance ratio when a dielectric material is placed and then removed between the two electrode plates of a capacitor, through which positive and negative charges are applied.
Polymers have distinguished advantages as dielectrics, when compared to more traditional inorganic materials. They are lightweight, economical, have adjustable physical properties, and have a high chemical stability. Suitable applications may vary, depending on the size of the dielectric constant of the polymer material. For example, polymers with a low dielectric constant are ideal for the insultation of communication cables.
Please refer to the “Dielectric Properties of Polymers” document for a more detailed review of the theoretical background.
In this module tip, we’ll learn how to obtain the temperature-dependent dielectric constant of a polymer system by using the ‘LAMMPS (Dielectric constant)’ module.
We need the successfully finished ‘LAMMPS (Thermalization)’ module to calculate the dielectric constant property.
You can perform the thermalization calculation by referring to the following posts.
- Modeling: How to perform the polymer simulation – Polymer MD Modeling
- Structure optimization (Thermalization): The Essential Step for Polymer Simulation – Thermalization
In this example, we’ll perform the calculation on the temperature range 600~300 K.
Following the calculation, you can check the obtained dielectric constant at each temperature.
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LAMMPS : Molecular Dynamics Simulation for Polymer – Polymer MD
LAMMPS: How to perform the polymer simulation – Polymer MD Modeling
LAMMPS: The Essential Step for Polymer Simulation – Thermalization
LAMMPS: The Property of Polymer - Glass Transition Temperature
LAMMPS : Special mechanical properties of Polymers – Elastic properties