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首页> 外文期刊>Journal of Tribology >Study of the Anti-Wear Properties of Coconut Oil Using Quantum Chemical Calculations and Tribological Tests
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Study of the Anti-Wear Properties of Coconut Oil Using Quantum Chemical Calculations and Tribological Tests

机译：用量子化学计算和摩擦学试验研究椰子油的抗磨性能

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In this paper Spartan 02, a molecular dynamics software, is used to analyze and predict the tribological properties of coconut oil in a qualitative manner on the basis of carbon chain length of the constituent fatty acids, their polarity (net electrostatic charge, Q{sub}r), the energies of the molecular orbitals E_HOMO (energy of the highest occupied molecular orbital), and E_LUMO (energy of the lowest unoccupied molecular orbital), and the heats of formations (H-Form) of the iron soaps of respective fatty acids. Tribological properties of the constituent fatty acids of coconut oil were evaluated using a four-ball tester as per ASTM D4172 method. The experimental results showed good correlation to the selected quantum chemical descriptors. The influence of an anti-wear additive on the tribological performance of coconut oil and the optimum additive concentration were also evaluated experimentally.
机译：本文使用分子动力学软件Spartan 02，根据组成脂肪酸的碳链长度，极性（净静电荷，Q {sub } r），分子轨道的能量E_HOMO（占据最高分子轨道的能量）和E_LUMO（最小的未占据分子轨道的能量）以及各个脂肪铁皂的形成热（H形式）酸。根据ASTM D4172方法，使用四球测试仪评估椰子油组成脂肪酸的摩擦学性能。实验结果表明与选定的量子化学描述符具有良好的相关性。还通过实验评估了抗磨添加剂对椰子油的摩擦学性能和最佳添加剂浓度的影响。

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