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As part of efforts to address climate change and improve energy security, researchers have improved the thermal efficiency of engines by expanding the lean combustion limit. To further expand the lean combustion limit, the authors focused not only on engine technology but the chemical reactivity of various fuel molecules. Furan and anisole were among the fuel molecules selected, based on the idea that promising candidates should enhance the flame propagation speed and have good knocking resistance. Engine testing showed that the lean limit can be expanded by using fuels with the right molecular structures, resulting in higher thermal efficiency.