Mesoscopic computer simulation and theory of P-graft-H polymer dilute solutions

Buglakov, A.I.; Larin, D.E.; Vasilevskaya, V.V.

Авторы: Buglakov A.I., Larin D.E., Vasilevskaya V.V.
Сборник: Book of Abstracts of 20th International Sol-Gel Conference Next Generation
Тезисы
Год издания: 2019
Место издания: ИТМО Санкт-Петербург
Первая страница: 168
Последняя страница: 168
Аннотация: mphiphilic homopolymers draw attention due to their ability to self-assemble and possible usage as nanoreactors, containers for targeted drug delivery, protein sensing devices, oil recovery agents. Solutions of amphiphilic homopolymers in aqueous and organic solvents were previously investigated in experimental works [1]. Single macromolecule with hydrophobic main chain and side polar groups has been studied by means of molecular dynamic simulations and analytic theory [2].In the present work, dilute solutions of P-graft-H polymers with solvophilic backbone (P) and solvophobic (H) pendant groups were studied by means of dissipative particle dynamics (DPD) simulation method [3] and mean-field theory. With worsening solvent quality for P groups at high incompatibility of H groups and solvent, the following sequence of shapes of assemblies was obtained in computer simulation and theory: spheres, cylinders, vesicles (or lamellae), single onion-like aggregate in computer experiment or layered macrophase with alternating layers composed of H or P groups in theory. At moderate and low values of incompatibility of H groups with solvent, helix structure, tori, nanoworm, and hollow particles were also observed in computer experiment. The morphological diagrams were constructed. References 1. Kale T.S., Klaikherd A., Popere B., Thayumanavan S. Langmuir, 25, 9660 (2009) 2. Larin D.E., Glagoleva A. A., Govorun E. N., Vasilevskaya V.V. Polymer. 146, 230 (2018) 3. Groot R.D., Warren P.B. J. Chem. Phys. 107, 4423 (1997) This research was supported financially by Russian Science Foundation (project number 19-73-20104)
Добавил в систему: Глаголев Михаил Константинович

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Mesoscopic computer simulation and theory of P-graft-H polymer dilute solutionsтезисы доклада

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