Studying the interaction of polyacrylonitrile oligomer chains with carbon fillers
P.V. Komarov, M.D. Malyshev, P.O. Baburkin
Tver State University
DOI: 10.26456/pcascnn/2024.16.481
Original article
Abstract: The dependence of the adhesion energy of the polyacrylonitrile oligomeric chain on the surfaces of carbon nanoparticles such as carbon nanotubes and graphene is studied in the framework of full atomistic molecular mechanics simulation using the polymer consistent force field and the open part of the condensed-phase optimized molecular potentials for atomistic simulation studies force field. The length of the polyacrylonitrile oligomer chain, the number of layers in the graphene nanoparticle, the diameter of the carbon nanotube, and the type and density of the modifier molecules on the surface of the graphene are the main parameters of the calculations. The graphene nanoparticle is taken as a limiting case corresponding to the large-diameter carbon nanotube. N-(2-aminoethyl) carbamoyl, nitrocyclohexane, benzamide, and dinitrobiphenyl are selected as surface modifiers. It is shown that with an increase in the number of layers and diameter of carbon nanotubes, the adhesion energy of the polyacrylonitrile oligomer chain increases, which allows us to consider multiwalled carbon nanotube with large diameters as a preferred filler forpolyacrylonitrile. The estimates obtained also show that when surface modifiers are used, it is possible to increase the adhesion energy of polyacrylonitrile only in the case of low surface modifier densities.
Keywords: polyacrylonitrile, carbon fibers, carbon nanotubes, graphene, computer simulation
- Pavel V. Komarov – Dr. Sc., Docent, Department of General Physics, Leading Researcher of the Department of Scientific Research, Tver State University
- Maxim D. Malyshev – Ph. D., Senior Lecturer, Department of Physical Chemistry, Researcher of the Scientific Research Department, Tver State University
- Pavel O. Baburkin – Ph. D., Researcher, Department of Scientific Research, Tver State University
Reference:
Komarov, P.V. Studying the interaction of polyacrylonitrile oligomer chains with carbon fillers / P.V. Komarov, M.D. Malyshev, P.O. Baburkin // Physical and chemical aspects of the study of clusters, nanostructures and nanomaterials. — 2024. — I. 16. — P. 481-492. DOI: 10.26456/pcascnn/2024.16.481. (In Russian).
Full article (in Russian): download PDF file
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