Molecular dynamics simulation of diffusion behaviour of gas molecules within oil–paper insulation system

The diffusion behaviour of hydrogen, carbon monoxide, carbon dioxide, methane, acetylene, ethylene and ethane in oil and paper medium was examined using molecular dynamics to reveal the diffusion mechanism of gas molecules in transformer oil–paper insulation system at the microscopic level. These compounds are commonly used in the dissolved gas analysis of power transformers and produced during the ageing process of oil–paper composite insulating material. Two groups of models were constructed using molecular dynamics simulation software to simulate the diffusion behaviour of the aforementioned seven types of small gas molecules in oil and paper. The diffusion coefficients, displacement features, free volume characteristics and interaction energies of the gas molecules were investigated. In particular, the diffusion micro-mechanism of the gas molecules was observed. The differences in diffusion features among the gas molecules were discussed, and the factors influencing the diffusion of the gas molecules were compared. Simulation results indicate that the diffusion coefficients of gas molecules in cellulose is an order of magnitude lower than that in oil, and the diffusion coefficients of these gas molecules in the two types of insulation media have different orders. Free volume of gas molecules is the main factor that influences the diffusion behaviour in oil, whereas intermolecular interaction is the main influencing factor of diffusion behaviour in cellulose.