Effects of Fatty Acids on Low-Sulfur Diesel Lubricity: Experimental Investigation, DFT Calculation and MD Simulations
作者： Luo Hui , Zhao Pin-Hui , Fan Wei-Yu , Li Yang , Zhao Pin-Hui Guo-Zhi
DOI:
关键词: Chemical engineering 、 Work (thermodynamics) 、 Lubricity 、 Adsorption 、 Density functional theory 、 Diesel fuel 、 Organic chemistry 、 Chemistry 、 Fatty acid 、 Ultra-low-sulfur diesel 、 Molecular dynamics
摘要: The continuous reduction in sulfur content of fuels would lead to diesel fuel with poor lubricity which could re- sult engine pump failure. In the present work, fatty acids were adopted as additives low-sulfur fuel. It was attempted correlate molecular structures acids, such carbon chain length, degree saturation and hy- droxylation, their enhancement, evaluated by High-Frequency Reciprocating Rig (HFRR) meth- od. efficiency order supported density functional theory (DFT) calculations dynamics (MD) simulations. enhancing properties are mainly determined cohesive energy adsorbed films formed on iron surface. greater energy, more efficiently acid enhance
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