Conformation and diffusion of a single polyelectrolyte chain in confined spaces of nano/microchannels: Simulation and experiment

Myung Suk Chun, Duck Eui Lee, Chongyoup Kim

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


A coarse-grained modeling is based on the frnitely extendable nonlinear elastic (FENE) spring with long-range electrostatic and hydrodynamic interactions between pairs of beads, where both flexible and semiflexible chains are developed. We also consider steric and electrostatic interactions between the bead and the confining walls of different charge condition. Brownian dynamics simulations with the xanthan polyelectrolyte in bulk solutions and under confinement in a slit channel revealed an interesting crossover behavior from the 3D chain to a 2D one. For experimental verifications, single molecule visualization is performed on fluorescently labeled xanthan using an inverted epi-fluorescence microscope. Both the conformation and diffusivity of single xanthan molecules are characterized with variations of the chain confinement and solution environments. We discuss the scaling predictions to describe the source of the observed free-draining diffusion dynamics.

Original languageEnglish
Title of host publicationThe XVth International Congress on Rheology - The Society of Rheology 80th Annual Meeting
Number of pages3
Publication statusPublished - 2008
Event15th International Congress on Rheology - Monterey, CA, United States
Duration: 2008 Aug 32008 Aug 8

Publication series

NameAIP Conference Proceedings
ISSN (Print)0094-243X
ISSN (Electronic)1551-7616


Other15th International Congress on Rheology
Country/TerritoryUnited States
CityMonterey, CA


  • Brownian dynamics simulation
  • Confined space
  • Conformation
  • Diffusion
  • Polyelectrolyte

ASJC Scopus subject areas

  • Ecology, Evolution, Behavior and Systematics
  • Ecology
  • Plant Science
  • General Physics and Astronomy
  • Nature and Landscape Conservation


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