Membrane penetration and curvature induced by single-walled carbon nanotubes: the effect of diameter, length, and concentration

Abstract

We performed coarse-grained (CG) molecular dynamics (MD) simulations of single-walled carbon nanotubes (SWNTs) with lipid bilayers to understand the effect of the SWNT diameter, length, and concentration on membrane curvature and penetration. Starting with different orientations of multiple SWNTs near lipid bilayers, simulations show that SWNTs insert into the bilayer and induce membrane curvature, which is much larger than that observed from previous simulations of a single SWNT. Longer and thicker SWNTs at higher concentration cause larger membrane curvature, indicating the effect of the SWNT size and concentration, in qualitative agreement with experiments. In particular, thicker SWNTs significantly increase the bilayer height and the difference of the projected and contour bilayer areas, decrease the area compressibility, and disorder lipids. When inserted into the bilayer, thinner SWNTs mainly contact the entire tails of lipids, while thicker SWNTs are wrapped mainly by the ending tail-carbons, leading to the larger membrane curvature. This indicates the effect of SWNT diameter on the SWNT–lipid interaction, yielding different extents of membrane curvature. These findings imply that the SWNT-induced membrane penetration and curvature are modulated by a combination of SWNT length, diameter, and concentration.