Electronic Structure of Polymer Dielectrics: The Role of Chemical and Morphological Complexity

ORAL

Abstract

The electronic structure of polymers contains signatures that correlate with their short-term and long-term integrity when subjected to large electric stresses. A detailed picture of the electronic structure of realistic models of polymers has been difficult to obtain, mainly due to the chemical and morphological complexity encountered in polymers. In this work, we have undertaken a comprehensive analysis of the electronic structure of six model polymers displaying chemical and morphological diversity, namely, polyethylene (PE), polypropylene (PP), polystyrene (PS), poly(methyl methacrylate) (PMMA), polyethylene terephthalate (PET) and polybutylene terephthalate (PBT), using first-principles density functional theory computations and classical molecular dynamics simulations. In particular, we have studied the role of monomer chemistry, tacticity and large-scale morphological disorders in shaping the electronic structure of these polymers. Appropriate connections and comparisons between the computed results and the available experimental data have also been provided. Critical insights on physico-chemical and electronic structures relationships are revealed, providing a pathway for understanding the factors that control electrical conduction and degradation of polymers.

–

Presenters

  • Lihua Chen

    Georgia Institute of Technology, School of Materials Science and Engineering, Georgia Institute of Technology

Authors

  • Lihua Chen

    Georgia Institute of Technology, School of Materials Science and Engineering, Georgia Institute of Technology

  • Rohit Batra

    Georgia Institute of Technology, School of Materials Science and Engineering, Georgia Institute of Technology, School of Materials Science and Engineering, Georgia Institute of Techmology

  • Raghavan Ranganathan

    Department of Chemical Engineering, Massachusetts Institute of Technology

  • Gregory Sotzing

    University of Connecticut

  • Yang Cao

    University of Connecticut

  • Ramamurthy Ramprasad

    Georgia Institute of Technology, University of Connecticut, School of Materials Science and Engineering, Georgia Institute of Technology, Materials Science and Engineering, Georgia Institute of Technology, School of Materials Science and Engineering, Georgia Institute of Techmology