Self-consistent particle-based simulations of three-dimensional ionic solutions

S. Wigger-Aboud, M. Saraniti, R. Eisenberg

Research output: Chapter in Book/Report/Conference proceedingConference contribution

8 Scopus citations

Abstract

In this work, the ionic motion in an aqueous electrolyte solution is studied within the framework of a fully self-consistent Langevin-Poisson solver in order to verify the accuracy of the approach. The primitive model is used to describe the individual ions as charged spheres moving in a continuum solvent. The P3M method is used to self-consistently resolve the electrostatic behavior of both the long-range forces of the collective plasma and the boundary conditions, and the short-range inter-particle interactions resulting from the Coulombic force between close ions. A small test volume representing a portion of the large aqueous electrolyte solution is simulated to calibrate the simulation tool under nonequilibrium conditions. Results of the conductivity of NaCl and KCl solutions are presented for several concentrations and the radial distribution functions in these liquids is discussed.

Original languageEnglish (US)
Title of host publication2003 Nanotechnology Conference and Trade Show - Nanotech 2003
EditorsM. Laudon, B. Romanowicz
Pages443-446
Number of pages4
StatePublished - Dec 1 2003
Externally publishedYes
Event2003 Nanotechnology Conference and Trade Show - Nanotech 2003 - San Francisco, CA, United States
Duration: Feb 23 2003Feb 27 2003

Publication series

Name2003 Nanotechnology Conference and Trade Show - Nanotech 2003
Volume3

Other

Other2003 Nanotechnology Conference and Trade Show - Nanotech 2003
CountryUnited States
CitySan Francisco, CA
Period2/23/032/27/03

Keywords

  • Brownian dynamics
  • Electrolyte solutions
  • Nonequilibrium

ASJC Scopus subject areas

  • Engineering(all)

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