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Exploring the limits of CG-martini 3

Zijp, Teun (2019) Exploring the limits of CG-martini 3. Bachelor's Thesis, Chemistry.


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At the end of 2017, a new version of CG Martini will be released: Martini 3.0. Before it is released, it needs to be tested extensively. During this bachelor-research, a Martini-model of Hexa-peri-hexabenzocoronene (HPHC) was built, validated, and the self-assembly process of HPHC was simulated. The hypothesis was that HPHC self-assembles into a tubular vesicle. Loose HPHC molecules successfully self-assembled into a nanowire, in which the pi-pi-stacking-distance is consistent with literature. Multiple nanowires successfully self-assembled into nanowire aggregates, e.g. a dimer and a tetramer. A membrane built out of HPHC molecules is stable, and membrane bending has been proven to be possible. Although the double-walled nanotube did not form yet, the results look promising.

Item Type: Thesis (Bachelor's Thesis)
Supervisor nameSupervisor E mail
Degree programme: Chemistry
Thesis type: Bachelor's Thesis
Language: English
Date Deposited: 23 Aug 2019
Last Modified: 26 Aug 2019 09:03

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