Coarse-grained models of poly(ethylene oxide) oligomer-grafted nanoparticles are established by matching their structural distribution functions to atomistic simulation data. Coarse-grained force fields for bulk oligomer chains show excellent transferability with respect to chain lengths and temperature, but structure and dynamics of grafted nanoparticle systems exhibit a strong dependence on the core-core interactions. This leads to poor transferability of the core potential to conditions different from the state point at which the potential was optimized. Remarkably, coarse graining of grafted nanoparticles can either accelerate or slowdown the core motions, depending on the length of the grafted chains. This stands in sharp contrast to linear polymer systems, for which coarse graining always accelerates the dynamics. Diffusivity data suggest that the grafting topology is one cause of slower motions of the cores for short-chain oligomer-grafted nanoparticles; an estimation based on transition-state theory shows the coarse-grained core-core potential also has a slowing-down effect on the nanoparticle organic hybrid materials motions; both effects diminish as grafted chains become longer.
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28 May 2012
Research Article|
May 30 2012
Dynamics in coarse-grained models for oligomer-grafted silica nanoparticles
Bingbing Hong;
Bingbing Hong
Department of Chemical and Biological Engineering,
Princeton University
, Princeton, New Jersey 08544, USA
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Alexandros Chremos;
Alexandros Chremos
Department of Chemical and Biological Engineering,
Princeton University
, Princeton, New Jersey 08544, USA
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Athanassios Z. Panagiotopoulos
Athanassios Z. Panagiotopoulos
a)
Department of Chemical and Biological Engineering,
Princeton University
, Princeton, New Jersey 08544, USA
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a)
Electronic mail: [email protected].
J. Chem. Phys. 136, 204904 (2012)
Article history
Received:
February 24 2012
Accepted:
May 04 2012
Citation
Bingbing Hong, Alexandros Chremos, Athanassios Z. Panagiotopoulos; Dynamics in coarse-grained models for oligomer-grafted silica nanoparticles. J. Chem. Phys. 28 May 2012; 136 (20): 204904. https://doi.org/10.1063/1.4719957
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