Multi-Scale Simulations of Dielectric Materials and Films on High Performance Supercomputers.
Abstract
A comprehensive research program aimed at predictive, first-principles-based modeling of polymer-based dielectric materials for high power density capacitors is proposed. We will perform quantum-mechanical calculations of the electronic properties of polymer blends and polymer nanocomposites, molecular dynamics simulations of their dielectric properties, and model composite structures via coarse-grained simulations. 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, as well as intrinsic and defect-based loss mechanisms. We will continue our collaboration with Qiming Zhang~s group at PSU, which has already led to prediction and experimental confirmation of polymer-based materials with much enhanced dielectric properties that maintain the low losses of their initial constituents. Materials optimization will be the major focus of our work, with the aim to create much improved dielectrics for Navy~s need.
Document Details
- Document Type
- DoD Grant Award
- Publication Date
- Feb 07, 2019
- Source ID
- N000141912033
Entities
People
- Jerzy Bernholc
Organizations
- North Carolina State University
- Office of Naval Research
- United States Navy