Conditions for the Formation of Hollow Morphologies by Interpolyelectrolyte Complexes: Computer Simulationтезисы доклада

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[1] Anna G., Daniil L., Valentina V. Conditions for the formation of hollow morphologies by interpolyelectrolyte complexes: Computer simulation // Book of Abstracts of 16th Pacific Polymer Conference. — Сингапур, 2019. — P. PPC16–A–0903–PPC16–A–0903. Interpolyelectrolyte complexes are formed in solutions by oppositely charged polyions. They play an important role in nature and are used for various applications, including biomedicine and creation of novel functional materials. In the presented study, we have investigated the morphologies of the stoichiometric soluble interpolyelectrolyte complex by means of molecular dynamics computer simulation. The complex comprised macroions bearing nonionic groups with different affinity to the solvent. The solubility of this kind of complexes is provided by the protective shell formed by the solvophilic groups [1]. It was demonstrated that in good solvent such complexes have so called “scrambled-egg” structure with homogeneously distributed groups, while upon the solvent worsening for one of the polyions, the complexes self-organize into compact structures with solvophilic outer shell. The shapes of these structures, distribution of different kinds of groups and ionic pairs inside them were investigated depending on solvent quality, Bjerrum length and the length of the chains. The conditions for the cavity formation within the complexes were indicated and supported by theoretical calculations. Hollow vesicular-like particles with either solid or perforated walls and different size of the cavity were observed [2]. The research was supported by Russian Science Foundation (project No. 18-73-00335) and was carried out using the equipment of the shared research facilities of HPC computing resources at Lomonosov Moscow State University. 1. V. V. Vasilevskaya, L. Leclercq, M. Boustta, M. Vert, A. R. Khokhlov. Macromolecules 2007, v. 40, pp. 5934-5940. 2. A. A. Glagoleva, V. V. Vasilevskaya, Polymer Science, Series A, v. 61, no. 6 (in press).

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