Electric field driven motion of flexible polyelectrolytes - A molecular dynamics study

T. S. Lo, Boris Khusid, A. Acrivos, J. Koplik

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

2 Scopus citations

Abstract

Our work aims to develop multi-scale computational procedures for simulating the dielectrophoretic behavior of biomolecules in micro/nano-fluidics, which combine electrohydrodynamics with molecular theories for the macromolecule polarization caused by the distortion of the counterion cloud. Molecular dynamics is used to simulate the transport of a flexible polyelectrolyte suspended in a solvent, with or without added salt, under the action of electric fields. We used a model with explicit solvent atoms that includes hydrodynamic interactions and finite atom size effects naturally. The poly-electrolyte is modeled as a negatively charged freely-jointed bead-spring chain and its responses in dc and ac fields are studied in details. We developed a procedure to compute the dipole moments of the molecule and the surrounding double layer, which are required for the multi-scale simulation of dielectrophoretic phenomena in nanochannels.

Original languageEnglish (US)
Title of host publication2006 NSTI Nanotechnology Conference and Trade Show - NSTI Nanotech 2006 Technical Proceedings
Pages513-516
Number of pages4
StatePublished - Dec 8 2006
Event2006 NSTI Nanotechnology Conference and Trade Show - NSTI Nanotech 2006 Technical Proceedings - Boston, MA, United States
Duration: May 7 2006May 11 2006

Publication series

Name2006 NSTI Nanotechnology Conference and Trade Show - NSTI Nanotech 2006 Technical Proceedings
Volume2

Other

Other2006 NSTI Nanotechnology Conference and Trade Show - NSTI Nanotech 2006 Technical Proceedings
CountryUnited States
CityBoston, MA
Period5/7/065/11/06

All Science Journal Classification (ASJC) codes

  • Engineering(all)

Keywords

  • Dielectrophoresis
  • Molecular dynamics
  • Multi-scale modeling
  • Nanochannels
  • Polarization

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