Nanopatterns of Phospholipid Assemblies on Carbon Nanotubes: A Molecular Dynamics Simulation Study

The self-assembly of amphiphiles on the surface of carbon nanotubes is an effective strategy for the dispersion of carbon nanotubes in an aqueous environment. However, the underlying mechanism of the self-assembly of amphiphiles on carbon nanotubes remains elusive. In this article, extensive coarse-grained molecular dynamics simulations were performed to investigate the self-assembly of single-tailed phospholipid lysophosphatidylcholine on carbon nanotubes. The simulations present a cornucopia of polymorphic nanopatterns of amphiphile assemblies on carbon nanotubes with different amphiphile concentrations and carbon nanotube diameters. We further explore the mechanism for the formation of different nanopatterns. The results reveal that three factors the reasonable packing of hydrophilic headgroups and hydrophobic chains of amphiphiles, the arrangements of amphiphiles, and the amount of amphiphiles adsorbed on carbon nanotubes strongly influence the pattern formation. Additional simulations of armchair carbon nanotubes further verified and supplemented these inferences. This work provides new understandings to guide the improvement in the dispersion of carbon nanotubes and has implications on the exploitation of novel nanomaterials with complex structures.