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

Document Type

Conference Proceeding

Publication Date

12-8-2006

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.

Identifier

33845193943 (Scopus)

ISBN

[0976798573, 9780976798576]

Publication Title

2006 Nsti Nanotechnology Conference and Trade Show Nsti Nanotech 2006 Technical Proceedings

First Page

513

Last Page

516

Volume

2

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