Regensburg 2016 – wissenschaftliches Programm

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 60: Focus: Two Dimensional Functional Materials II

CPP 60.2: Vortrag

Donnerstag, 10. März 2016, 15:30–15:45, H51

Cluster Formation of Carbon Nanotubes in Lipid Bilayers — •Martin Vögele, Jürgen Köfinger, and Gerhard Hummer — Max-Planck-Institut für Biophysik, Frankfurt am Main

We investigate the clustering behavior of open-ended carbon nanotubes in lipid membranes by means of atomistic and coarse-grained molecular dynamics simulations. On the atomistic scale, we gain insight in the interactions of the nanotubes with lipids and with each other. The coarse-grained scale allows us to simulate the clustering of one hundred nanotubes for tens of microseconds. In our simulations, we vary parameters such as tube length and tube diameter. We also consider different functionalization of the carbon nanotubes, as well as different lipid compositions of the membrane.

We find that the up-right carbon nanotubes induce strong order in the lipids, which form ring-like structures around the tubes. Nanotubes quickly form clusters in which neighboring nanotubes are separated by a single layer of lipids, although free energy calculations suggest that direct nanotube contacts are more favorable. Only when we reduce lipid-nanotube interactions significantly, we observe the spontaneous formation of direct contacts. Thus, depending on the lipid-nanotube interactions, clusters can be kinetically trapped, which has important implication for large-scale applications.