Please use this identifier to cite or link to this item:
|Title:||Computer simulations of diffusion and dynamics of short-chain polyelectrolytes||Authors:||Zhou, T.
|Issue Date:||2006||Citation:||Zhou, T., Chen, S.B. (2006). Computer simulations of diffusion and dynamics of short-chain polyelectrolytes. Journal of Chemical Physics 124 (3) : -. ScholarBank@NUS Repository. https://doi.org/10.1063/1.2161205||Abstract:||Brownian dynamics simulations are conducted to investigate the diffusional and dynamic properties of polyelectrolytes in dilute salt-free solutions. The polyelectrolyte molecule is represented by a bead-spring chain in a primitive model. The long-range hydrodynamic and Coulomb interactions are both taken into consideration through the Ewald summations for the first time. The major finding of our simulations is that the dependence of the long-time chain diffusivity on the Coulomb interaction strength is very different from that of the Kirkwood short-time diffusivity, which simply shows a trend nearly opposite to the chain size. When ignoring the hydrodynamic interaction (HI), the coupling effect between the chain and its counterions gives rise to a noticeable increase in the long-time diffusivity at intermediate electrostatic interaction strengths. However, the incorporation of HI suppresses this effect to a degree that one can no longer discern it. Moreover, the rotational relaxation is found to show a dependence opposite to that of the gyration radius relaxation. © 2006 American Institute of Physics.||Source Title:||Journal of Chemical Physics||URI:||http://scholarbank.nus.edu.sg/handle/10635/63626||ISSN:||00219606||DOI:||10.1063/1.2161205|
|Appears in Collections:||Staff Publications|
Show full item record
Files in This Item:
There are no files associated with this item.
checked on Jan 14, 2021
WEB OF SCIENCETM
checked on Jan 5, 2021
checked on Jan 11, 2021
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.