Single chain dynamics of wormlike polyelectrolyte in flow fields by mesoscale simulations and single molecule imaging

Title
Single chain dynamics of wormlike polyelectrolyte in flow fields by mesoscale simulations and single molecule imaging
Authors
전명석이정용정현욱
Keywords
single molecule; polyelectrolyte; mesoscale simulations; chain dynamics; flow field
Issue Date
2011-09
Publisher
8th Liquid Matter Conference
Citation
VOL 8, 6-6
Abstract
Understanding of single chain dynamics of charged soft matter has become of great attention in nanobio science and technology [1]. Based on our previous studies [2, 3] regarding the development of coarse-grained models for wormlike xanthan polyelectrolytes, extended works have been achieved on the dynamics of its sub-micron sized single chain in flow fields. With nonlinear beadspring (FENE) discretization of a whole chain [4], our Brownian dynamics simulation includes explicitly both the long-range electrostatic and hydrodynamic interactions between pairs of beads, which do not consider in other research groups. Conformational dynamics (i.e. , gyration radius tensor, static structure factor) and translational diffusion certainly depend on the flow strength and flow type in either simple shear or mixed (extensional-like) flows. Under the condition of high flow strength, long-range electrostatic interactions in the chain are negligible in the extensionallike flow. We also correlated the static structure factor and scaling relation from the Flory-Edwards exponent with respect to each flow field. Our mesoscale simulations were verified by the single molecule visualization of fluorescein-labeled xanthan using a fluorescence microscope, and the displacing motion of an individual molecule in wide microchannels was quantified. The experimental consistency confirms the validity of our simulations that model rigorously experimental systems of the semiflexible single polyelectrolyte. Present results devoted to the bulk space can serve as a basis for further examining the polyelectrolytes in confined spaces.[1] R. M. D. Jendrejack, D. C. Schwartz, J. J. de Pablo, M. D. Graham, J. Chem. Phys. 120, 2513 (2004). [2] J. Jeon, M. -S. Chun, J. Chem. Phys. 126, 154904 (2007). [3] M. -S. Chun, C. Kim, D. E. Lee, Phys. Rev. E 79, 051919 (2009). [4] M. Doi, S. F. Edwards, The Theory of Polymer Dynamics, Clarendon,
URI
http://pubs.kist.re.kr/handle/201004/40365
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