Multiscale Simulations and Design of Scalable Dielectric Materials and Films on High-Performance Supercomputers
Abstract
We propose a comprehensive research program aimed at predictive, multiscale modeling of polymer-based dielectric materials for high-power density capacitors able to operate at high temperatures and fields. The multiscale approach will include quantum-mechanical calculations of the electronic properties of polymer blends and polymer nanocomposites, molecular dynamics simulations of their dielectric properties, and coarse-grained simulations of polymer-nanoparticle ensembles. 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. They will result in an enhanced understanding of microscopic factors governing the properties of novel capacitor materials and their energy storage mechanisms. We will continue our well-established collaborations with Profs. Qiming Zhang and Qing Wang at Pennsylvania State University, which have already led to discoveries of novel material classes with significantly enhanced dielectric properties. The new materials will be optimized for the Navy#s needs during this proposal period. Approved for Public Release
Document Details
- Document Type
- DoD Grant Award
- Publication Date
- Feb 06, 2023
- Source ID
- N000142312244
Entities
People
- Jerzy Bernholc
Organizations
- North Carolina State University
- Office of Naval Research
- United States Navy