Inhibition of methane hydrate generation with C60 studied by molecular dynamics simulation

•The effect of C60 on the formation of methane hydrate and its mechanism are studied and it has application prospect in the storage and transportation of methane.•The research method of molecular dynamics simulation is adopted, so it can be studied from the micro level.•The effect of C60 on the formation of methane hydrate is studied from many aspects, and the conclusion is more reliable.•C60 has an inhibitory effect on methane hydrate formation and is a good hydrate inhibitor.•The inhibition effect of C60 on methane hydrate is related to temperature, pressure and concentration of C60. Inhibition of hydrate generation is of great significance for methane storage and transportation. Fullerene C60 has unique chemical and physical properties and is expected to be a good hydrate inhibitor. In this study, the inhibition effect of C60 on the nucleation and growth of methane hydrates was analyzed by molecular dynamics simulations under NPT and NVE systems. The simulation results showed that C60 slowed down hydrate production and reduced the total number of cages and prolonged the induction time due to its own spherical structure, high-frequency rotation, poor thermal conductivity and aggregation at high temperatures. The results indicate that C60 can inhibit the hydrate production, and the inhibition effect increases with the rise of temperature and pressure. System with the addition of three C60s(2.7 wt%) showed the best inhibition effect.