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Article
Modeling electrokinetic flows with the discrete ion stochastic continuum overdamped solvent algorithm
Physical Review E
  • D. R. Ladiges, Lawrence Berkeley National Laboratory
  • J. G. Wang, Lawrence Berkeley National Laboratory
  • I. Srivastava, Lawrence Berkeley National Laboratory
  • A. Nonaka, Lawrence Berkeley National Laboratory
  • J. B. Bell, Lawrence Berkeley National Laboratory
  • S. P. Carney, University of California, Los Angeles
  • A. L. Garcia, San Jose State University
  • A. Donev, Courant Institute of Mathematical Sciences
Publication Date
9-1-2022
Document Type
Article
DOI
10.1103/PhysRevE.106.035104
Abstract

In this article we develop an algorithm for the efficient simulation of electrolytes in the presence of physical boundaries. In previous work the discrete ion stochastic continuum overdamped solvent (DISCOS) algorithm was derived for triply periodic domains, and was validated through ion-ion pair correlation functions and Debye-Hückel-Onsager theory for conductivity, including the Wien effect for strong electric fields. In extending this approach to include an accurate treatment of physical boundaries we must address several important issues. First, the modifications to the spreading and interpolation operators necessary to incorporate interactions of the ions with the boundary are described. Next we discuss the modifications to the electrostatic solver to handle the influence of charges near either a fixed potential or dielectric boundary. An additional short-ranged potential is also introduced to represent interaction of the ions with a solid wall. Finally, the dry diffusion term is modified to account for the reduced mobility of ions near a boundary, which introduces an additional stochastic drift correction. Several validation tests are presented confirming the correct equilibrium distribution of ions in a channel. Additionally, the methodology is demonstrated using electro-osmosis and induced-charge electro-osmosis, with comparison made to theory and other numerical methods. Notably, the DISCOS approach achieves greater accuracy than a continuum electrostatic simulation method. We also examine the effect of under-resolving hydrodynamic effects using a "dry diffusion"approach, and find that considerable computational speedup can be achieved with a negligible impact on accuracy.

Comments

This article originally appeared in Physical Review E, volume 106, issue 3, 2022, published by the American Physical Society. ©2022 American Physical Society. The article can also be found online at this link.

Citation Information
D. R. Ladiges, J. G. Wang, I. Srivastava, A. Nonaka, et al.. "Modeling electrokinetic flows with the discrete ion stochastic continuum overdamped solvent algorithm" Physical Review E Vol. 106 Iss. 3 (2022)
Available at: http://works.bepress.com/alejandro_garcia1/112/