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First-principles calculation of contact electrification and validation by experiment.pdf

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First-principles calculation of contact electrification and validation by experiment.pdf

Journal of Electrostatics 82 (2016) 11e16 Contents lists available at ScienceDirect Journal of Electrostatics journal homepage: /locate/elstat First-principles calculation of contact electri?cation and validation by experiment Xiaozhou Shen, Andrew E. Wang, R. Mohan Sankaran, Daniel J. Lacks* Department of Chemical and Biomolecular Engineering, Case Western Reserve University, Cleveland OH 44106, United States article info Article history: Received 27 March 2016 Received in revised form 23 April 2016 Accepted 29 April 2016 Available online 9 May 2016 Keywords: Contact electri?cation Sapphire Quartz Electronic structure calculations abstract Contact electri?cation is one of the most well-known phenomena in physics and examples arise in almost every industry. However, a scienti?c basis for contact charging remains unknown. Here, we present a theoretical study of contact electri?cation, supported by experiments, to calculate for the ?rst time charge transfer between material surfaces from ?rst principles physics. Electronic structure calculations and experiments are performed on single-crystal alumina (sapphire) and silicon oxide (quartz) surfaces, which have well-ordered structures that enable rigorous modeling. Both experiments and calculations show that sapphire charges positively and quartz charges negatively. The calculations cannot determine the magnitude of charge densities remaining on separated surfaces from ?rst principles, as these are non-equilibrium effects, but our analysis is consistent with experimentally obtained charge densities of 10 mC/m2. These results indicate the possibility of quantitatively predicting and explaining contact electri?cation from only the molecular structure of material surfaces. ? 2016 Elsevier B.V. All rights reserved. 1. Introduction When two initially uncharged material surfaces come in contact and then separate, an exchange of charges can occur such that one surface becomes positively charged and the other becomes negatively