Thermal degradation of greenhouse gas SF at realistic temperatures: Insights from atomic-scale CVHD simulations.

Sulfur hexafluoride (SF), recognized as a potent greenhouse gas with significant contributions to climate change, presents challenges in understanding its degradation processes. Molecular dynamics simulations are valuable tools for understanding modes of decomposition while the traditional approaches face limitations in time scale and require unrealistically high temperatures. The collective variable-driven hyperdynamics (CVHD) approach has been introduced to directly depict the pyrolysis process for SF gas at practical application temperatures, as low as 1600 K for the first time. Achieving an unprecedented acceleration factor of up to 10, the method extends the simulation time scale to milliseconds and beyond while maintaining consistency with experimental and theoretical models. The differences in the reaction process between simulations conducted at actual and elevated temperatures have been noted, providing insights into SF degradation pathways. The work provides a basis for the further studies on the thermal degradation of pollutants.