| It is the purpose of this communication to establish a buttom-up multiscale approach for dendronized polymers. Based on our understanding of the phenomenology of an atomistic model for this class of polymers we introduce a Janus Chain (JC) model, which adds a vectorial degree of freedom (Janus vector) - related to the sectorial amphiphilicity - to each segment of the linear backboneof a (classical) uncharged, semiflexible, multibead chain representation of a polymer. The JC features induced-spontaneous polymeric curvature ultimately triggering complexation. JC parameters related to the topology and chemical details are obtained from the atomistic level. Available experimental observations including the formation of superstructures and double-helical conformations are well reproduced by the JC model. JC is efficiently solved via Brownian dynamics simulation, and can be seen as a ember of a universality class which is one (two) levels above the magnetic (semiflexible) chain model. It therefore should allow to model not only dendronized polymers, but also structures belonging to the same class - exhibiting spontaneous curvature - such as single stranded DNA.
for LaTeX users @article{YDing2007-127,
author = {Y. Ding and H. C. \"Ottinger and A. D. Schl\"uter and M. Kr\"oger},
title = {From atomistic simulation to the dynamics, structure and helical network formation of dendronized polymers: The Janus chain model},
journal = {J. Chem. Phys.},
volume = {127},
pages = {094904},
year = {2007}
}
\bibitem{YDing2007-127} Y. Ding, H.C. \"Ottinger, A.D. Schl\"uter, M. Kr\"oger,
From atomistic simulation to the dynamics, structure and helical network formation of dendronized polymers: The Janus chain model,
J. Chem. Phys. {\bf 127} (2007) 094904 (7 pages)
[article also included in the Virtual J. Biol. Phys. Res. 14:6 (2007)].YDing2007-127
Y. Ding, H.C. \"Ottinger, A.D. Schl\"uter, M. Kr\"oger
From atomistic simulation to the dynamics, structure and helical network formation of dendronized polymers: The Janus chain model
J. Chem. Phys.,127,2007,094904 (7 pages)
[article also included in the Virtual J. Biol. Phys. Res. 14:6 (2007)] |
mk@mat.ethz.ch
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