Modeling Microgels with a Controlled Structure across the Volume Phase Transition

Andrea Ninarello; Jérôme J Crassous; Divya Paloli; Fabrizio Camerin; Nicoletta Gnan; Lorenzo Rovigatti; Peter Schurtenberger; Emanuela Zaccarelli

doi:10.1021/acs.macromol.9b01122

Modeling Microgels with a Controlled Structure across the Volume Phase Transition

Macromolecules. 2019 Oct 22;52(20):7584-7592. doi: 10.1021/acs.macromol.9b01122. Epub 2019 Oct 1.

Authors

Andrea Ninarello^{1

2}, Jérôme J Crassous^{3

4}, Divya Paloli⁴, Fabrizio Camerin^{1

5}, Nicoletta Gnan^{1

2}, Lorenzo Rovigatti^{2

1}, Peter Schurtenberger⁴, Emanuela Zaccarelli^{1

2}

Affiliations

¹ CNR-ISC Uos Sapienza, Piazzale A. Moro 2, IT-00185 Roma, Italy.
² Department of Physics, Sapienza Università di Roma, Piazzale A. Moro 2, IT-00185 Roma, Italy.
³ Institute of Physical Chemistry, RWTH Aachen University, Landoltweg 2, DE-52074 Aachen, Germany.
⁴ Physical Chemistry, Department of Chemistry, Lund University, Naturvetarvägen 14, SE-22100 Lund, Sweden.
⁵ Department of Basic and Applied Sciences for Engineering, Sapienza Università di Roma, via A. Scarpa 14, IT-00161 Roma, Italy.

Abstract

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.