A polythiophene-SWCNTs self-assembled nanorobot to clean up gas molecules

Abstract

The storage and release of hydrogen has become the most crucial factor relating to the practical utilization of hydrogen energy, which is an extremely promising alternative energy carrier for future use. In this study, we employ steered molecular dynamics (SMD) to investigate the adhesion competition between polythiophene (PT) and hydrogen on single-walled carbon nanotubes (SWCNTs) in depth. Utilizing this adhesion competition, PT chains assembled with SWCNTs can be regarded as a nanorobot to remove gas molecules attached to the surfaces of the tubes. The release ratio of H₂ could be improved to approximately 100% under high pressure when PT chains were introduced into the system to occupy the entire van der Waals (VdW) interaction space of the tubes. Remarkably, adhesion interactions between SWCNTs with different diameters and PT can be further utilized to guide the movement of nanorobots on SWCNT surfaces, consequently recovering the system storage capacity. These simulation results are highly expected to shed new light on the application of nanorobots.