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J Chem Phys. 2008 Oct 21;129(15):154904. doi: 10.1063/1.2993111.

Fast dynamics in coarse-grained polymer models: the effect of the hydrogen bonds.

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Eduard-Zintl-Institut fur Anorganische und Physikalische Chemie, Technische Universitat Darmstadt, Petersenstrasse 20, D-64287 Darmstadt, Germany.


Based on a mesoscale model developed recently for polyamide-66, here we present a simple algorithm for reinserting the atomistic details neglected in the coarse-grained (CG) description. The resulting CG and detailed models are tested successfully against several structural properties including the number of hydrogen bonds (HBs). From a quantitative analysis of the HB dynamics and thermodynamics it turns out that the CG model is characterized by a weaker HB network than the corresponding atomic model. We show that the relaxation of the HB network and the diffusion of the polymer chains are coupled. Moreover, we find that the temperature-dependent scaling factor accounting for the fast dynamics of the CG model is strongly linked to the relaxation time of the HB at each temperature.


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