Manipulating Interactions between Dielectric Particles with Electric Fields: A General Electrostatic Many-Body Framework

Hassan, Muhammad; Williamson, Connor; Baptiste, Joshua; Braun, Stefanie; Stace, Anthony J.; Besley, Elena; Stamm, Benjamin

Abstract

We derive a rigorous analytical formalism and propose a numerical method for the quantitative evaluation of the electrostatic interactions between dielectric particles in an external electric field. This formalism also allows for inhomogeneous charge distributions, and, in particular, for the presence of pointlike charges on the particle surface. The theory is based on a boundary integral equation framework and yields analytical expressions for the interaction energy and net forces that can be computed in linear scaling cost, with respect to the number of interacting particles. We include numerical results that validate the proposed method and show the limitations of the fixed dipole approximation at small separation between interacting particles. The proposed method is also applied to study the stability and melting of ionic colloidal crystals in an external electric field.

Citation

Hassan, M., Williamson, C., Baptiste, J., Braun, S., Stace, A. J., Besley, E., & Stamm, B. (2022). Manipulating Interactions between Dielectric Particles with Electric Fields: A General Electrostatic Many-Body Framework. Journal of Chemical Theory and Computation, 18(10), 6281-6296. https://doi.org/10.1021/acs.jctc.2c00008

• Journal Article Type: Article
• Acceptance Date: Aug 11, 2022
• Online Publication Date: Sep 8, 2022
• Publication Date: Oct 11, 2022
• Deposit Date: Sep 26, 2022
• Publicly Available Date: Sep 27, 2022
• Journal: Journal of Chemical Theory and Computation
• Print ISSN: 1549-9618
• Electronic ISSN: 1549-9626
• Publisher: American Chemical Society (ACS)
• Peer Reviewed: Peer Reviewed
• Volume: 18
• Issue: 10
• Pages: 6281-6296
• DOI: https://doi.org/10.1021/acs.jctc.2c00008
• Keywords: Physical and Theoretical Chemistry; Computer Science Applications
• Public URL: https://nottingham-repository.worktribe.com/output/10920165
• Publisher URL: https://pubs.acs.org/doi/10.1021/acs.jctc.2c00008