Rapid prediction of insulating gas performance: Leveraging XTB calculations for high-throughput screening of SF₆ alternatives
DOI:
https://doi.org/10.14311/ppt.2025.2.152Keywords:
Insulating Gas, xTB Semi-Empirical Method, High-throughput screening, Dielectric strengthAbstract
Addressing the environmental challenge posed by sulfur hexafluoride (SF6) due to its extremely high Global Warming Potential (GWP), the development of eco-friendly alternative gases is imperative. Efficient prediction of key gas properties is crucial for virtual screening and generative model optimization, but traditional quantum chemical calculations for molecular descriptors are time-consuming for high-throughput screening. This study proposes and validates a rapid modeling framework using XTB semi-empirical quantum chemical calculations to efficiently compute physicochemical parameters, which provide the basis for core gas properties such as dielectric strength, boiling point, and GWP. Testing confirms the XTB method offers both high speed and acceptable accuracy, which establishes a foundation for virtual screening, accelerating the discovery of environmentally benign insulating gases.
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