Systematic diesel molecular performance evaluation based on quantitative structure-property relationship model

Abstract

The production and separation of optimal molecules in diesel fuels require a systematic property evaluation for the containing molecules. This paper evaluates the diesel molecules based on four key quality indicators: low-temperature fluidity, cleanliness, ignition, and power performance. We established the corresponding quantitative structure-property relationship models for corresponding properties, which are freezing point, yield sooting index, cetane number, and combustion heat. The models were applied for the screening of the high-performance molecules that is suitable for diesel. The molecular performance distribution of the conventional diesel and biodiesel were also compared. Moreover, we analyzed the effect of different transformation paths on molecular properties, giving guidance on the conversion process design.