Berlin 2015 – scientific programme
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 9: Nanoparticles and Composite Materials II (joint session CPP, BP)
CPP 9.8: Talk
Monday, March 16, 2015, 17:00–17:15, C 243
Structural changes of diisocyanates covalently attached to the semiconducting carbon nanotube — •Mariana Kozlowska1, Jakub Goclon2, and Pawel Rodziewicz1 — 1Institute of Chemistry, University of Bialystok, Poland — 2Interdisziplinäres Centrum für Molekulare Materialien(ICMM) und Computer-Chemie-Centrum (CCC), Department Chemie und Pharmazie,Friedrich–Alexander–Universität Erlangen–Nürnberg
Reinforced polymers are of a great interest since the individual properties of the initial materials can be combined, resulting in a new hybrid material with better properties. Carbon nanotubes are popular polymer filler and reinforcing agent. They enhance the mechanical strength and corrosion resistance.
We performed first-principles DFT calculations of the covalent and noncovalent sidewall functionalization of metallic (6,0) and semiconducting (10,0) single-walled carbon nanotubes (SWCNTs) via the attachment of two aromatic diisocyanates: 4,4’-methylene diphenyl diisocyanate (MDI) and toluene-2,4-diisocyanate (TDI).
In this work, we focus on the structural rearrangements of the diisocyanates molecules covalently attached to the SWCNT(10,0) surface at the finite temperature, using the Car-Parrinello molecular dynamics (CP-MD) scheme.
Mariana Kozlowska is a beneficiary of the project Scholarships for PhD students of Podlaskie Voivodeship. The project is co-financed by European Social Fund, Polish Government and Podlaskie Voivodeship.