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The effect of filler and solvent on the internal structure and physical properties of pan based nanocompositesтезисы доклада
- Авторы: Komarov P.V., Zablotsky S.V., J-P Chen, Y-T Chiu, Ivanov V.A., Sergeev V.G., Khokhlov A.R.
- Сборник: Book of abstract, Russian-French Symposium on Composite Materials, July 10-13, 2012 Saint Peterburg
- Тезисы
- Год издания: 2012
- Место издания: N.N. Semenov Institute of Chemical Physics RAS Москва
- Первая страница: 148
- Последняя страница: 148
- Аннотация: Polyacrilonitrile (PAN) is the main type of raw materials which is used for the preparation of precursor fibers for the production of the high-tensile carbon fibers. Up to now a large amount of research articles have been appeared which deal with the insertion of different fillers into PAN solutions for improvement of the mechanical properties of the precursors. The carbon nanotubes, graphene and their modifications seem to be the most suitable fillers for PAN. They can provide high interphase adhesion which, in case of the uniform distribution of the filler in the volume of the matrix, may cause an increase in the structural integrity and the effective redistribution of the load between the matrix and the filler in the nanocomposite. The main goal of this work is the experimental and theoretical study of the influence of different parameters (DMSO/water composition, temperature) at the stage of the preparation of fiber precursor solution (gel) and at the stage of film casting on the internal structure and the physical properties of materials for carbon fiber production based on PAN with several fillers – multiwall carbon nanotubes (MWCNT), graphene (G) and graphene oxide (GO). To understand better the system behavior at the molecular level, we used the dissipative particle dynamics (DPD) computer simulations. This method is a highly effective coarse-grained tool for simulating soft materials. The basic idea of DPD is that it should be possible to replace many “atomic groups” or even “droplets” of a fluid with individual “DPD-particles or beads” which interact in such a way that the Newtonian hydrodynamics of the fluid as a whole is reproduced. The resulting coarse-grained beads interact with each other via a pair-wise potential related to the Flory-Huggins interaction parameters. We have performed mapping of all atomistic structures (PAN, DMSO, water, MWCNT, graphene) on the corresponding coarse-grained models (linear bead-spring chains, set of beads connected by bonds of high rigidity and spherical particles). All coarse-grained force field parameters have been obtained from the atomistic Monte Carlo simulations. Using the DPD-model, we have studied the effect of the temperature and DMSO/water composition on the properties of precursor solution and the effect of the amount of the filler (graphene and graphene oxide) on the structural properties of the composite films. http://www.spsl.nsc.ru/FullText/konfe/composites%202012.pdf
- Добавил в систему: Комаров Павел Вячеславович