Modeling Microgels with a Controlled Structure across the Volume Phase Transition

A Ninarello and JJ Crassous and D Paloli and F Camerin and N Gnan and L Rovigatti and P Schurtenberger and E Zaccarelli, MACROMOLECULES, 52, 7584-7592 (2019).

DOI: 10.1021/acs.macromol.9b01122

Thermoresponsive microgels are soft colloids that find widespread use as model systems for soft matter physics. Their complex internal architecture, made of a disordered and heterogeneous polymer network, has been so far a major challenge for computer simulations. In this work, we put forward a coarse-grained model of microgels whose structural properties are in quantitative agreement with results obtained with small-angle X-ray scattering experiments across a wide range of temperatures, encompassing the volume phase transition. These results bridge the gap between experiments and simulations of individual microgel particles, paving the way to theoretically address open questions about their bulk properties with unprecedented nano- and microscale resolution.

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