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Translational diffusion of polymer chains with excluded volume and hydrodynamic interactions by Brownian dynamics simulation

MPG-Autoren
http://pubman.mpdl.mpg.de/cone/persons/resource/persons48321

Liu,  B.
MPI for Polymer Research, Max Planck Society;

http://pubman.mpdl.mpg.de/cone/persons/resource/persons47820

Dünweg,  Burkhard
MPI for Polymer Research, Max Planck Society;

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Zitation

Liu, B., & Dünweg, B. (2003). Translational diffusion of polymer chains with excluded volume and hydrodynamic interactions by Brownian dynamics simulation. Journal of Chemical Physics, 118(17), 8061-8072.


Zitierlink: http://hdl.handle.net/11858/00-001M-0000-000F-6214-A
Zusammenfassung
Within Kirkwood theory, we study the translational diffusion coefficient of a single polymer chain in dilute solution, and focus on the small difference between the short-time Kirkwood value D(K) and the asymptotic long-time value D. We calculate this correction term by highly accurate large-scale Brownian dynamics simulations, and show that it is in perfect agreement with the rigorous variational result D < D(K), and with Fixman's Green-Kubo formula, which is re-derived. This resolves the puzzle posed by earlier numerical results [Rey , Macromolecules 24, 4666 (1991)], which rather seemed to indicate D > D(K); the older data are shown to have insufficient statistical accuracy to resolve this question. We then discuss the Green-Kubo integrand in some detail. This function behaves very differently for pre-averaged versus fluctuating hydrodynamics, as shown for the initial value by analytical considerations corroborated by numerical results. We also present further numerical data on the chain's statics and dynamics. © 2003 American Institute of Physics.