Assessing the derivation of time parameters from branched polymer coarse-grain model

G Clavier and R Blaak and A Dequidt and F Goujon and J Devemy and B Latour and S Garruchet and N Martzel and E Munch and P Malfreyt, JOURNAL OF CHEMICAL PHYSICS, 154, 124901 (2021).

DOI: 10.1063/5.0039843

The parameterization of rheological models for polymers is often obtained from experiments via the top-down approach. This procedure allows us to determine good fitting parameters for homogeneous materials but is less effective for polymer mixtures. From a molecular simulation point of view, the timescales needed to derive those parameters are often accessed through the use of coarse-grain potentials. However, these potentials are often derived from linear model systems and the transferability to a more complex structure is not straightforward. Here, we verify the transferability of a potential computed from linear polymer simulations to more complex molecular shapes and present a type of analysis, which was recently formulated in the framework of a tube theory, to a coarse-grain molecular approach in order to derive the input parameters for a rheological model. We describe the different behaviors arising from the local topological structure of molecular sub- units. Coarse-grain models and mean-field based tube theory for polymers form a powerful combination with potentially important applications.

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