Theory and simulation of charge injection at metal-polymer interfaces

ORAL

Abstract

High voltage direct current (HVDC) technology is widely used in long-distance power transmission from remote energy sources. Insulators used in HVDC components such as capacitors and transformers undergo electrical degradation, which can result from charge injection at the metal-polymer interface.

In this work, we construct in silico atomic and molecular models of metal-polymer interfaces for two polymers commonly used in HVDC applications, namely polyethylene (PE) and polypropylene (PP). Using first-principles electronic structure calculations, we compute charge injection barriers for our interface systems. The effect of chemical and structural features, such as extrinsic chemical defects in the polymer (e.g., C=O and C-Cl groups) and physical morphology (e.g., amorphous vs crystalline regions in the polymer) are also considered.

Our results indicate potential avenues for the rational design of polymeric insulators that are more resistant to charge leakage.

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Presenters

  • YIYUAN WANG

    Departments of Materials and Physics, and the Thomas Young Centre for Theory and Simulation of Materials, Imperial College London, Exhibition Road, London SW7 2AZ, UK

Authors

  • YIYUAN WANG

    Departments of Materials and Physics, and the Thomas Young Centre for Theory and Simulation of Materials, Imperial College London, Exhibition Road, London SW7 2AZ, UK

  • Arash A Mostofi

    Departments of Materials and Physics, and the Thomas Young Centre for Theory and Simulation of Materials, Imperial College London, Imperial College London, Materials and Physics, Imperial College London, Departments of Materials and Physics, and the Thomas Young Centre for Theory and Simulation of Materials, Imperial College London, Exhibition Road, London SW7 2AZ, UK, Department of Materials and Department of Physics, Imperial College London

  • Mikael Unge

    ABB Corporate Research, 72178 Västerås, Sweden