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D. Hybiak, S. Chmielewska, J. Garbarczyk

Silver nanoparticles in isotactic polypropylene. Part II. Molecular modelling
of polypropylene chains arrangement on the surface of silver nanoparticles
(in English)

Polimery 2015, No 11-12, 700


DOI: dx.doi.org/10.14314/polimery.2015.700

Summary
Molecular modelling (MM) was used to explain the mechanism of formation of polymorphic form of isotactic polypropylene (iPP) at the surface of the silver nanoparticles (nAg). Geometrical optimization of iPP chains and unit cell of Ag systemswas made with the use ofMM+force field in vacuum. According to the results, the arrangement of methyl groups in the (110) contact plane implies a lateral packing of helices with a periodicity α ≈ 19 Å, which is a characteristic feature of the complicated packing of helices in β iPP. Partial charges calculated on the basis of the hybrid potential BLYP revealed the possibility of electrostatic interactions between hydrogens from methyl groups and silver atoms at the edge of unit cell. Analysis of the optimized iPP/Ag system confirmed that the formation of the polymorphic β iPP can be explained by the epitaxial mechanism.
Keywords: polymorphism, epitaxy, molecular modelling
e-mail: daniel.j.hybiak@doctorate.put.poznan.pl
D. Hybiak, S. Chmielewska, J. Garbarczyk (1.28 MB)
Silver nanoparticles in isotactic polypropylene. Part II. Molecular modelling of polypropylene chains arrangement on the surface of silver nanoparticles