Interaction between P3HT and Au/Ag/Cu/Al nanowires: A molecular dynamics study

The synthesis and characterization of polymer–nanowires (NWs) composites have recently received important attention because of the new and improved properties of these materials for a wide range of applications such as ultrastrong materials, solar cell technology, bio-environmental sensing, aerospace, catalysis, sensors, optical devices, ultra-low power electronic devices and high density memories. In this work, molecular dynamics simulations (MD) with polymer consistent force field (PCFF) were performed to study the interaction between Poly(3-hexythiophene) (P3HT) and gold, silver, copper and aluminum nanowires in vacuum, because the interfacial interaction between polymer and NW has main effect on mechanical and electrical properties. The influence of main factors such as NW radius, type of metal and temperature on the interfacial adhesion of NW–P3HT and radius of gyration of polymers (Rg) were studied. This study shows that the interaction energy decreases weakly with increasing temperature. We found that Au shows the strongest interaction energy, then Ag, Cu, and finally Al. In addition, the interaction energy increased with increasing NW radius, thus the NW with large radius is the best type for reinforcement. The influence of NW diameter and temperature on Rg was investigated. We found that Rg oscillated slowly with increasing of temperature and NW diameter and they have no any influences on the radius of gyration of polymers (Rg). We found that the interaction energy between P3HT and NW is stronger than interaction energy between P3HT and CNTs, thus NWs can replace instead of CNTs in ultrastrong materials.