Designing Tunable Bio-nanostructured Materials via Self-Assembly of Amphiphilic Lipids and Functionalized Nanotubes

ABSTRACTVia the Dissipative Particle Dynamics (DPD) approach, we study the self-assembly of hybrid structures comprising lipids and end-functionalized nanotubes. Individual lipids are composed of a hydrophilic head group and two hydrophobic tails. Each bare nanotube encompasses an ABA architecture, with a hydrophobic shaft (B) and two hydrophilic ends (A). To allow for regulated transport through the nanotube, we also introduce hydrophilic hairs at one end of the tube. The amphiphilic lipids are composed of a hydrophilic head group (A) and two hydrophobic tails (B). We select the dimensions of the nanotube architecture to minimize its hydrophobic mismatch with the lipid bilayer. We find the amphiphilic lipids and functionalized nanotubes to self-assemble into a stable hybrid vesicle or a bicelle in the presence of a hydrophilic solvent. We demonstrate that the morphology of the self-assembled functionalized nanotube-lipid hybrid structures is controlled by the rigidity of the lipid molecules and concentration of the nanotubes.