Multi-Scale Simulations of Dielectric Materials and Films on High Performance Supercomputers
Abstract
The PI will perform quantum-mechanical calculations of the electronic properties of polymers and polymer blends, and large-scale molecular dynamics simulations of their dielectric properties, as well as model composite structures. A comprehensive research program aimed at predictive, first-principles-based modeling of polymer-based dielectric materials for high power density capacitor applications is proposed. We will perform quantum-mechanical calculations of the electronic properties of polymers and polymer blends, and molecular dynamics simulations of their dielectric properties, as well as model composite structures. These calculations will result in enhanced understanding of microscopic factors governing the properties of novel capacitor materials and of their energy storage mechanisms. Our calculations will include simulations of transformation kinetics, temperature-dependent properties, low-frequency and electronic permittivities, and intrinsic loss mechanisms. Two different classes of polymers are being investigated at present: those based on strongly dipolar polymers and those based on the PVDF ferroelectric family. For the strongly dipolar polymer family, we have predicted strongly enhanced dielectric properties due to disorder and blending, which have already been confirmed experimentally by Qiming Zhang’s group at PSU and led to much improved polymer dielectrics with high breakdown fields and low losses. Our results pave the way for creating high energy density polymers with low loss and high operating temperature. For the PVDF family, we will investigate the dynamics of their phase transformations, in order to uncover major loss mechanisms and potential avenues for their elimination. We are also continuing nanostructure investigations of polymer structures in a threeway collaboration between ORNL, PSU and NCSU, to uncover loss mechanisms due to structural defects and impurities.
Document Details
- Document Type
- DoD Grant Award
- Publication Date
- Nov 23, 2016
- Source ID
- N000141612459
Entities
People
- Jerzy Bernholc
Organizations
- North Carolina State University
- Office of Naval Research
- United States Navy