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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 52: Focus: Two Dimensional Functional Materials I

CPP 52.8: Talk

Thursday, March 10, 2016, 12:00–12:15, H51

Covalent functionalisation of pristine and vacancy defective single-walled carbon nanotubes with diisocyanates — •Mariana Kozlowska — University of Bialystok, Ciolkowskiego Str. 1K, 15-245 Bialystok, Poland

Mechanical properties and thermal stability of polyurethanes can be improved with the addition of small amounts (0.1 wt%) of carbon nanotubes (CNTs). The formation of such hybrid systems may be proceeded via covalent grafting of polyurethanes to reactive isocyanate groups located on the sidewalls and at the ends of CNTs. The isocyanate groups can be attached to the CNT surface during the reaction between the aromatic diisocyanates with the carboxyl or hydroxyl groups on its surface.

The present work focuses on the structural properties of aromatic diisocyanates (4,4-methylene diphenyl diisocyanate, toluene-2,4-diisocyanate) covalently attached to the pristine and defective (single vacancy and 5-8-5 divacancy) SWCNT(10,0). The detailed analysis of the results obtained using static DFT calculations in combination with Car-Parrinello molecular dynamics simulations at 300 K will be shown.

The authors gratefully acknowledge the financial support of the University of Bialystok within the Grant for Research of Young Scientists, grant number BMN 175.