Simulation of interpenetrating networks microgel synthesis

• Published in: Soft matter Vol. 16; no. 2; pp. 4858 - 4865
• Main Authors: Rudyak, Vladimir Yu, Kozhunova, Elena Yu, Chertovich, Alexander V
• Format: Journal Article
• Language: English
• Published: England Royal Society of Chemistry 28.05.2020
• Subjects: Computer simulation; Data interpretation; Interpenetrating networks; Mathematical models; Microgels; Monomers; Solvents; Synthesis
• ISSN: 1744-683X; 1744-6848
• DOI: 10.1039/d0sm00287a

In this paper, we have implemented the sequential template synthesis of interpenetrating network (IPN) microgels in computer simulations and studied the behavior of such particles. We explored the influence of the interaction between the components of primary and secondary networks on the polymerization process and determined the necessary conditions for IPN particle formation. The interconnection between the parameters of synthesis and topological properties of the resulting microgels was investigated. We studied the morphologies of microgels in "good", "poor" and "selective" solvents. For the first time, we demonstrated the possibility of the formation of shell-corona structures in IPN microgels obtained by in silico synthesis from monomers and exposed to a selective solvent. These results allow for the better understanding of the required experimental conditions and data interpretation such as static structure factors. In silico template synthesis of IPN microgels demonstrated the possibility of the formation of shell-corona structures in selective solvents.