Please use this identifier to cite or link to this item: https://doi.org/10.1063/1.1869952
Title: A Brownian dynamics study on the self-diffusion of charged tracers in dilute polyelectrolyte solutions
Authors: Zhou, T.
Chen, S.B. 
Issue Date: 22-Mar-2005
Source: Zhou, T., Chen, S.B. (2005-03-22). A Brownian dynamics study on the self-diffusion of charged tracers in dilute polyelectrolyte solutions. Journal of Chemical Physics 122 (12) : -. ScholarBank@NUS Repository. https://doi.org/10.1063/1.1869952
Abstract: Brownian dynamics simulations with hydrodynamic interactions are conducted to investigate the self-diffusion of charged tracer particles in a dilute solution of charged polymers, which are modeled by bead-spring chains. The Debye-Hückel approximation is used for the electrostatic interactions. The hydrodynamic interactions are implemented by the Ewald summation of the Rotne-Prager tensor. Our simulations find that the difference in short- and long-time diffusivities is very slight in uncharged short-chain solutions. For charged systems, to the contrary, the difference becomes considerable. The short-time diffusivity is found to increase with increasing chain length, while an opposite behavior is obtained for the long-time diffusivity. The former is attributed to the hydrodynamic screening among beads in a same chain due to the bead connectivity. The latter is explained by the memory effect arising from the electrostatic repulsion and chain length. The incorporation of hydrodynamic interactions improves the agreement between the simulation prediction and the experimental result. © 2005 American Institute of Physics.
Source Title: Journal of Chemical Physics
URI: http://scholarbank.nus.edu.sg/handle/10635/53921
ISSN: 00219606
DOI: 10.1063/1.1869952
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