Molecular dynamics simulation of temperature effect on dendrimer/NanoGs/PPy interface material

Temperature effect of dendrimer/graphite nanosheets/polypyrrole (dendrimer/NanoGs /PPy) interface material has been investigated by molecular dynamics (MD) simulation to reveal its work mechanism as molecular thermoswitch (temperature sensitive switch). Interfacial energy, structure and thermoswitch mechanism were studied in temperature range of 300–440 K. Effective interaction, uniform distribution and appropriate coating of interfaces lead to the high compatibility at 360 K. Incompact and weak coating interfaces result in steady and low compatibility at 340 K and 400 K, respectively. The dendrimer/NanoGs/PPy interface material working as a thermoswitch is realized by geometry change of dendrimer driven by its interfacial interactions with PPy and NanoGs at various temperatures.