Simulation of Adsorption of Lubricant Base Oil on the Surface of Drilling Tools
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摘要: 采用分子模拟方法考察了3种润滑剂基础油在铁钻具表面的吸附行为。蒙特卡洛模拟结果表明:甘油三C18脂肪酸酯具有空间变形能力,在铁表面吸附能为-48.7352 kJ·mol-1,吸附能为正构C18和C18脂肪酸甲酯两倍左右。动力学模拟结果表明:正构C18和C18脂肪酸甲酯在铁表面形成单分子层结构,油膜厚度约为0.35 nm;甘油三C18脂肪酸酯在铁表面吸附油膜厚度为1.5 nm左右。甘油三C18脂肪酸酯在铁钻具表面吸附能强,形成油膜厚,润滑能力优于正构C18和C18脂肪酸甲酯。Abstract: The adsorption behavior of three lubricant base oils on the surface of drilling tools (iron) has been studied with molecular simulation. Monte Carlo simulation results from the studies showed that triglyceride esters of C18 fatty acids have space deformation ability. The adsorption energy of triglyceride esters of C18 fatty acids on the surface of iron is -48.7352 kJ/mol, about two times of the adsorption energy of n-stearic acid methyl ester and of stearic acid methyl esters. Dynamic simulation results showed that n-stearic acid methyl ester and stearic acid methyl esters form a monomolecular layer on the surface of iron, the thickness of which is ca. 0.35 nm. The thickness of the film formed by triglyceride esters of C18 fatty acids on the surface of iron is ca. 1.5 nm. Triglyceride esters of C18 fatty acids have high adsorption energies on the surface of iron, and are able to form thick oil films, meaning that they are superior to n-stearic acid methyl ester and stearic acid methyl esters as a lubricant.
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Key words:
- Lubricant /
- Drilling tool /
- Adsorption /
- Monte Carlo simulation /
- Molecular dynamics simulation
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