Molecular dynamics simulations of self-assembly and nanotube formation by amphiphilic molecules in aqueous solution: A coarse-grain approach

Self-assembly of a nanotube forming molecule, hexa-peri-hexabenzocoronene (hbc), in aqueous solution is studied using a coarse-grain (CG) force-field in molecular dynamics (MD) simulations. The simulations yield details of the pre-aggregation regime, which is generally inaccessible to experimental studies. The simulations also provide insights into the self-assembly mechanism, revealing how the aggregates formed in the initial stages of self-assembly grow in size to form a columnar structure. At later stages self-organization results in the formation of a twisted ribbon-like structure that remains stable for the duration of the simulation. This twisted ribbon-like structure is probably an intermediate in the formation of a nanotubular object. © 2007 IOP Publishing Ltd.