Phase diagrams of block copolymer melts by dissipative particle dynamics simulations

Gavrilov, A.A.; Kudryavtsev, Y.V.; Chertovich, A.V.

Авторы: Gavrilov Alexey A., Kudryavtsev Yaroslav V., Chertovich Alexander V.
Журнал: Journal of Chemical Physics
Том: 139
Номер: 22
Год издания: 2013
Издательство: AIP Publishing
Местоположение издательства: United States
Первая страница: 224901
DOI: 10.1063/1.4837215
Аннотация: Phase diagrams for monodisperse and polydisperse diblock copolymer melts and a random multiblock copolymer melt are constructed using dissipative particle dynamics simulations. A thorough visual analysis and calculation of the static structure factor in several hundreds of points at each of the diagrams prove the ability of mesoscopic molecular dynamics to predict the phase behavior of polymer systems as effectively as the self-consistent field-theory and Monte Carlo simulations do. It is demonstrated that the order-disorder transition (ODT) curve for monodisperse diblocks can be precisely located by a spike in the dependence of the mean square pressure fluctuation on.N, where. is the Flory-Huggins parameter and N is the chain length. For two other copolymer types, the continuous ODTs are observed. Large polydispersity of both blocks obeying the Flory distribution in length does not shift the ODT curve but considerably narrows the domains of the cylindrical and lamellar phases partially replacing them with the wormlike micelle and perforated lamellar phases, respectively. Instead of the pure 3d-bicontinuous phase in monodisperse diblocks, which could be identified as the gyroid, a coexistence of the 3d phase and cylindrical micelles is detected in polydisperse diblocks. The lamellar domain spacing D in monodisperse diblocks follows the strong-segregation theory prediction, D/N-1/2 similar to (chi N)(1/6), whereas in polydisperse diblocks it is almost independent of chi N at chi N < 100. Completely random multiblock copolymers cannot form ordered microstructures other than lamellas at any composition. (C) 2013 AIP Publishing LLC.
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Phase diagrams of block copolymer melts by dissipative particle dynamics simulationsстатья

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