Deep-learning-assisted theoretical insights into the compatibility of environment friendly insulation medium with...

Exploring a new generation of eco-friendly gas insulation medium to replace greenhouse gas sulphur hexafluoride (SF₆) in power industry is significant for reducing the greenhouse effect and building a low-carbon environment. The gas-solid compatibility of insulation gas with various electrical equipment is also of significance before practical applications. Herein, take a promising SF₆ replacing gas trifluoromethyl sulfonyl fluoride (CF₃SO₂F) for example, one strategy to theoretically evaluate the gas-solid compatibility between insulation gas and the typical solid surfaces of common equipment was raised. Firstly, the active site where the CF₃SO₂F molecule is prone to interact with other compounds was identified. Secondly, the interaction strength and charge transfer between CF₃SO₂F and four typical solid surfaces of equipment were studied by first-principles calculations and further analysis was conducted, with SF₆ as the control group. Then, the dynamic compatibility of CF₃SO₂F with solid surfaces was investigated by large-scale molecular dynamics simulations with the aid of deep learning. The results indicate that CF₃SO₂F has excellent compatibility similar to SF₆, especially in the equipment whose contact surface is Cu, CuO, and Al₂O₃ due to their similar outermost orbital electronic structures. Besides, the dynamic compatibility with pure Al surfaces is poor. Finally, preliminary experimental verifications indicate the validity of the strategy.