Theoretical Study of Microgel Functional Groups' Mobility

AV Sergeev and VY Rudyak and EY Kozhunova and AV Chertovich and AR Khokhlov, JOURNAL OF PHYSICAL CHEMISTRY B, 127, 11083-11090 (2023).

DOI: 10.1021/acs.jpcb.3c06599

Polymer microgels, micrometer-sized cross-linked polymer particles, are considered to be a promising type of advanced materials for a wide range of applications. To enhance the microgels' applicability, it is essential to incorporate various functional groups into a microparticle polymer network. Yet, the availability of functional groups for the interaction with surroundings depends strongly on the properties of the polymer network and has a great impact on further effective usage. In this theoretical study, we address this question and, with the help of coarse-grained molecular dynamics computer simulations, assess the segmental mobility and accessibility of functional groups bound to polymer network depending on microgel architecture and solvent quality. Additionally, we evaluate the minimum number of functional groups needed to facilitate the hopping mechanism between the functional groups (i.e., charge transfer). As an example of practical implementation of the obtained results, we estimate the optimal network topology for redox- active microgels to provide the maximum charge capacity for the dispersion electrolyte in redox-flow batteries.

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