【摘要】 为了揭示植物油主要成分油酸和亚油酸对润滑作用的影响,采用分子动力学模拟的方法,对不同比例油酸和亚油酸在Fe(110)面上进行吸附和剪切计算。构建油酸、亚油酸和Fe模型,并对所构建模型进行几何优化,选择Fe(110)面为吸附面,定义了结合能,进行吸附计算得到不同比例油酸和亚油酸的结合能。构建四层的剪切模型,加载COMPASS力场,采用Forcite-Confined Shear模块进行剪切模拟,得到摩擦表面3个方向的力,进而计算出摩擦因数。结果表明:金属基底对油酸的吸附能比亚油酸大,剪切性比亚油酸好;虽然油酸比亚油酸的吸附性和剪切性更好,但吸附能和剪切性能并不是随着油酸含量的增加而增加,而是在油酸和亚油酸的体积比为3∶1时吸附能最大,剪切性能最好。更多还原

【Abstract】 In order to reveal the influence of the oleic acid and linoleic acid,the main component of vegetable oil,to the lubrication,the adsorption and shear calculation of oleic acid and linoleic acid on Fe(110) surface were carried out by molecular dynamics simulation.The adsorption model of oleic acid,linoleic acid and Fe were constructed,and the model was geometrically optimized.The Fe(110) surface was selected as the adsorption surface,and the binding energy was defined.The adsorption calculation was carried out to obtain the combination energy for different ratios of oleic acid and linoleic acid.The four-layer shear model was constructed,the COMPASS force field was loaded,and the Forcite-Confined shear module was used to perform the shear simulation to obtain the force in the three directions along the friction surface.Thereby,the friction factor was obtained by calculating.The calculation results show that the shearing ability of oleic acid is better than that of linoleic acid because of the larger adsorption capacity of oleic acid than that of linoleic acid.However,the adsorption energy and shear performance is not increased with the increase of oleic acid content.The adsorption energy is the highest and the shear performance is the best when the volume ratio of oleic acid to linoleic acid is 3∶1.更多还原