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

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

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

8 Citations (Scopus)

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
Volume3
StatePublished - 2003
Externally publishedYes
Event2003 Nanotechnology Conference and Trade Show - Nanotech 2003 - San Francisco, CA, United States
Duration: Feb 23 2003Feb 27 2003

Other

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

Fingerprint

Electrolytes
Particle interactions
Ions
Distribution functions
Electrostatics
Boundary conditions
Plasmas
Liquids

Keywords

  • Brownian dynamics
  • Electrolyte solutions
  • Nonequilibrium

ASJC Scopus subject areas

  • Engineering(all)

Cite this

Wigger-Aboud, S., Saraniti, M., & Eisenberg, R. (2003). Self-consistent particle-based simulations of three-dimensional ionic solutions. In M. Laudon, & B. Romanowicz (Eds.), 2003 Nanotechnology Conference and Trade Show - Nanotech 2003 (Vol. 3, pp. 443-446)

Self-consistent particle-based simulations of three-dimensional ionic solutions. / Wigger-Aboud, S.; Saraniti, Marco; Eisenberg, R.

2003 Nanotechnology Conference and Trade Show - Nanotech 2003. ed. / M. Laudon; B. Romanowicz. Vol. 3 2003. p. 443-446.

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

Wigger-Aboud, S, Saraniti, M & Eisenberg, R 2003, Self-consistent particle-based simulations of three-dimensional ionic solutions. in M Laudon & B Romanowicz (eds), 2003 Nanotechnology Conference and Trade Show - Nanotech 2003. vol. 3, pp. 443-446, 2003 Nanotechnology Conference and Trade Show - Nanotech 2003, San Francisco, CA, United States, 2/23/03.
Wigger-Aboud S, Saraniti M, Eisenberg R. Self-consistent particle-based simulations of three-dimensional ionic solutions. In Laudon M, Romanowicz B, editors, 2003 Nanotechnology Conference and Trade Show - Nanotech 2003. Vol. 3. 2003. p. 443-446
Wigger-Aboud, S. ; Saraniti, Marco ; Eisenberg, R. / Self-consistent particle-based simulations of three-dimensional ionic solutions. 2003 Nanotechnology Conference and Trade Show - Nanotech 2003. editor / M. Laudon ; B. Romanowicz. Vol. 3 2003. pp. 443-446
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