Computer simulation of the core-shell microgels synthesis via precipitation polymerization.

Clicks: 283
ID: 105082
2020
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Abstract
In this work we presented a novel computational model of precipitation polymerization allowing one to obtain core-shell microgels via a realistic cross-linking process based on the experimental procedure. We showed that the cross-linker-monomer reactivity ratios r are responsible for the microgel internal structure. Values of r lower than 1 correspond to the case when alternating sequences occur at the early reaction stages; this leads to the formation of microgels with pronounced core-shell structure. The distribution of dangling ends for small values of r becomes bimodal with two well-distinguished peaks, which correspond to the core (short dangling ends) and corona (long dangling ends) regions. The density profiles confirm the existence of two distinct regions for small r: a densely cross-linked core and a loose corona entirely consisting of dangling ends with no cross-linker. The consumption of the cross-linker in the course in the microgel formation was found to be in a perfect agreement with the predictions of Monte Carlo (MC) model in the sequence space.
Reference Key
gavrilov2020computerjournal Use this key to autocite in the manuscript while using SciMatic Manuscript Manager or Thesis Manager
Authors Gavrilov, Alexey A;Rudyak, Vladimir Yu;Chertovich, Alexander V;
Journal Journal of colloid and interface science
Year 2020
DOI
S0021-9797(20)30512-9
URL
Keywords
computer simulation core-shell structure microgels precipitation polymerization

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