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Journal of chemical theory and computation
Oct 11, 2022;18 (10): 6281-6296.

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

Muhammad Hassan, Connor Williamson, Joshua Baptiste, Stefanie Braun, Anthony J Stace, Elena Besley, Benjamin Stamm
Author Information
  1. Muhammad Hassan: Sorbonne Université, CNRS, Université de Paris, Laboratoire Jacques-Louis Lions (LJLL), F-75005Paris, France.
  2. Connor Williamson: School of Chemistry, University of Nottingham, University Park, NG7 2RD, United Kingdom. ORCID
  3. Joshua Baptiste: School of Chemistry, University of Nottingham, University Park, NG7 2RD, United Kingdom.
  4. Stefanie Braun: Institute of Applied Analysis and Numerical Simulation, University of Stuttgart, Pfaffenwaldring 57, 70569Stuttgart, Germany.
  5. Anthony J Stace: School of Chemistry, University of Nottingham, University Park, NG7 2RD, United Kingdom. ORCID
  6. Elena Besley: School of Chemistry, University of Nottingham, University Park, NG7 2RD, United Kingdom. ORCID
  7. Benjamin Stamm: Institute of Applied Analysis and Numerical Simulation, University of Stuttgart, Pfaffenwaldring 57, 70569Stuttgart, Germany. ORCID
PMID: 36075051 DOI: 10.1021/acs.jctc.2c00008

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.

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