Conformation and translational diffusion of a xanthan polyelectrolyte chain: Brownian dynamics simulation and single molecule tracking
- Conformation and translational diffusion of a xanthan polyelectrolyte chain: Brownian dynamics simulation and single molecule tracking
- 전명석; 김종엽; 이덕의
- Brownian motion; diffusion; fluorescence; hydrodynamics; liquid structure; rheology; polymer solutions; polymer electrolytes; liquid theory
- Issue Date
- Physical review E
- VOL 79, NO 5, 051919-1-051919-10
- In our recent Brownian dynamics BD simulation study, the structure and dynamics of anionic polyelectrolyte
xanthan in bulk solution as well as confined spaces of slitlike channel were examined by applying a
coarse-grained model with nonlinear bead-spring discretization of a whole chain J. Jeon and M.-S. Chun, J.
Chem. Phys. 126, 154904 2007 . This model goes beyond other simulations as they did not consider both
long-range electrostatic and hydrodynamic interactions between pairs of beads. Simulation parameters are
obtained from the viscometric method of rheology data on the native and sonicated xanthan polysaccharides,
which have a contour length less than 1 m. The size of the semiflexible polyelectrolyte can be well described
by the wormlike chain model once the electrostatic effects are taken into account by the persistence length
measured at a long length scale. For experimental verifications, single molecule visualization was performed
on fluorescein-labeled xanthan using an inverted fluorescence microscope, and the motion of an individual
molecule was quantified. Experimental results on the conformational changes in xanthan chain in the electrolyte
solution have a reasonable trend to agree with the prediction by BD simulations. In the translational
diffusion induced by the Debye screening effect, the simulation prediction reveals slightly higher values
compared to those of our measurements, although it agrees with the literature data. Considering the experimental
restrictions, our BD simulations are verified to model the single polyelectrolyte well.
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