Investigation of dielectric barrier discharge plasma generators using large scale electronic structure computations

Harley Johnson, University of Illinois at Urbana-Champaign

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Extending the size of systems for which electronic structure can be computed has been an ongoing effort at different levels of electronic structure theory. Self-consistent charge tight-binding is an efficient way to investigate the electronic properties of heterogenous systems with atomic resolution, and the dielectric barrier discharge (DBD) system, consisting of metallic, dielectric and gaseous components driven by a slowly varying external potential, provides a unique testbed for large-scale electronic structure computations. In recent decades, microplasmas have found applications in combustion and aerodynamic flow control, and the role of dielectric surfaces has become more prominent as devices are miniaturized. Unlike field-emission plasmas, however, the role of dielectric surfaces as the interface to the gaseous (plasma) region has not been well-understood from a materials perspective, and our goal is to extend the size and scope of electronic structure calculations in order to provide quantitative answers and theoretical models that can be applied in the design and optimization of DBDs.