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, Qr) and the energies of the molecular orbitals EHOMO (Energy of the Highest Occupied Molecular Orbital) and ELUMO (Energy of the Lowest Unoccupied Molecular Orbital) and the enthalpies of formations (Hform) 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.

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