Equilibrium structure of electrolyte calculated using equilibrium Monte Carlo, molecular dynamics and boltzmann transport Monte Carlo simulations

T. A. Van Der Straaten, G. Kathawala, Z. Kuang, D. Boda, D. P. Chen, U. Ravaioli, R. S. Eisenberg, D. Henderson

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

Abstract

The pair correlation function is a measure of the microscopic structure of matter. Thermodynamic quantities that depend on the pair potential can be directly extracted from the pair correlation function, thus it provides suitable benchmark calculation for validating molecular scale simulations. Here we simulate simple homogeneous equilibrium electrolytes at concentrations of physiological interest using three quite different simulation methodologies - Equilibrium Monte Carlo (EMC), Molecular Dynamics (MD), and Boltzmann Transport Monte Carlo (BTMC). Ion-ion pair correlation functions computed for both monovalent and divalent electrolytes compare very well between the three different methodologies.

Original languageEnglish (US)
Title of host publication2003 Nanotechnology Conference and Trade Show - Nanotech 2003
EditorsM. Laudon, B. Romanowicz
Pages447-451
Number of pages5
StatePublished - Dec 1 2003
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
Country/TerritoryUnited States
CitySan Francisco, CA
Period2/23/032/27/03

Keywords

  • Electrolyte
  • Lennard-Jones
  • Molecular Dynamics
  • Monte-Carlo
  • Pair correlation function

ASJC Scopus subject areas

  • Engineering(all)

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