3 years ago

Simulations of Coulomb systems with slab geometry using an efficient 3d Ewald summation method.

Matheus Girotto, Alexandre P. dos Santos, Yan Levin

We present a new approach to efficiently simulate electrolytes confined between infinite charged walls using a 3d Ewald summation method. The optimal performance is achieved by separating the electrostatic potential produced by the charged walls from the electrostatic potential of electrolyte. The electric field produced by 3d periodic images of the plates is constant, with the field produced by the transverse images of the charged plates canceling out. We show that under suitable renormalization, the non-neutral electrolyte confined between charged plates can be simulated using 3d Ewald summation with a correction that accounts for the conditional convergence of the resulting lattice sum. The new algorithm is at least an order of magnitude more rapid than the usual simulation methods for the slab geometry and can be further sped up by adopting Particle-Particle Particle-Mesh (P 3 M ) approach.

Publisher URL: http://arxiv.org/abs/1801.05735

DOI: arXiv:1801.05735v1

You might also like
Discover & Discuss Important Research

Keeping up-to-date with research can feel impossible, with papers being published faster than you'll ever be able to read them. That's where Researcher comes in: we're simplifying discovery and making important discussions happen. With over 19,000 sources, including peer-reviewed journals, preprints, blogs, universities, podcasts and Live events across 10 research areas, you'll never miss what's important to you. It's like social media, but better. Oh, and we should mention - it's free.

  • Download from Google Play
  • Download from App Store
  • Download from AppInChina

Researcher displays publicly available abstracts and doesn’t host any full article content. If the content is open access, we will direct clicks from the abstracts to the publisher website and display the PDF copy on our platform. Clicks to view the full text will be directed to the publisher website, where only users with subscriptions or access through their institution are able to view the full article.