《Effects of Fatty Acids on LowSulfur Diesel LubricityExperimental Investigation DFT Calculation and MD Simulation》.pdfVIP

China Petroleum Processing and Petrochemical Technology Simulation and Optimization 2013, Vol. 15, No. 2, pp 74-81 June 30, 2013 Effects of Fatty Acids on Low-Sulfur Diesel Lubricity: Experimental Investigation, DFT Calculation and MD Simulation Luo Hui; Fan Weiyu; Li Yang; Zhao Pinhui; Nan Guozhi (State Key Laboratory of Heavy Oil Processing, China University of Petroleum, Qingdao 266555) Abstract: The continuous reduction in sulfur content of fuels would lead to diesel fuel with poor lubricity which could re- sult in engine pump failure. In the present work, fatty acids were adopted as lubricity additives to low-sulfur diesel fuel. It was attempted to correlate the molecular structures of fatty acids, such as carbon chain length, degree of saturation and hy- droxylation, to their lubricity enhancement, which was evaluated by the High-Frequency Reciprocating Rig (HFRR) meth- od. The efficiency order was supported by the density functional theory (DFT) calculations and the molecular dynamics (MD) simulations. The lubricity enhancing properties of fatty acids are mainly determined by the cohesive energy of adsorbed films formed on iron surface. The greater the cohesive energy, the more efficiently the fatty acid would enhance the lubricity of low-sulfur diesel fuel. Key words: lubricity; fatty acid; DFT; MD simulation; adsorption 1 Introduction which true metal to metal contact occurs[7]. For a given 　 polar group, it is shown that the lateral cohesive interac- The environmental requirements demand the governments tions between the hydroc