Study of the Anti-Wear Properties of Coconut Oil Using Quantum Chemical Calculations and Tribological Tests

N. H. Jayadas; K. Prabhakaran Nair

doi:10.1115/1.2197853

Journal of Tribology | Volume 128 | Issue 3 | Technical Brief

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TECHNICAL BRIEFS

Study of the Anti-Wear Properties of Coconut Oil Using Quantum Chemical Calculations and Tribological Tests

N. H. Jayadas and K. Prabhakaran Nair

[+] Author and Article Information

N. H. Jayadas

Department of Mechanical Engineering, School of Engineering, CUSAT, Cochin-682 022, Kerala, Indiajayadasnh@cusat.ac.in

K. Prabhakaran Nair

Department of Mechanical Engineering, National Institute of Technology Calicut, Calicut-673 601, Kerala, Indiakpn@nitc.ac.in

J. Tribol 128(3), 654-659 (Feb 15, 2006) (6 pages) doi:10.1115/1.2197853 History: Received June 08, 2005; Revised February 15, 2006

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Abstract

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, $Q_{r}$ ), the energies of the molecular orbitals $E_H O M O$ (energy of the highest occupied molecular orbital), and $E_L U M O$ (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.

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Schematic representation of a typical triglyceride ester molecule

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Figure 1

Schematic representation of a typical triglyceride ester molecule

Crystallographic plane of BCC iron modeled

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Figure 2

Crystallographic plane of BCC iron modeled

$Net electric charge (Qr) as a fraction of unit electronic charge versus carbon chain length$

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$Net electric charge (Qr) as a fraction of unit electronic charge versus carbon chain length$

Figure 3

Net electric charge (Qr) as a fraction of unit electronic charge versus carbon chain length

Electrostatic potential maps of lauric acid oleic acid and a typical triglyceride structure with two lauric acid chains and an oleic acid chain

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Figure 4

Electrostatic potential maps of lauric acid oleic acid and a typical triglyceride structure with two lauric acid chains and an oleic acid chain

Orbital energy gap (ΔE) and heat of formation (H_Form) versus carbon chain length

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Figure 5

Orbital energy gap (ΔE) and heat of formation (H_Form) versus carbon chain length

Coefficient of friction (μ) and wear scar diameter (WSD) versus carbon chain lengths of fatty acids

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Figure 6

Coefficient of friction (μ) and wear scar diameter (WSD) versus carbon chain lengths of fatty acids

Wear scar diameter versus temperature plots

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Figure 7

Wear scar diameter versus temperature plots

Coefficient of friction (μ) and wear scar diameter (WSD) in mm versus additive concentration

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Figure 8

Coefficient of friction (μ) and wear scar diameter (WSD) in mm versus additive concentration

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Jayadas NH, Nair K. Study of the Anti-Wear Properties of Coconut Oil Using Quantum Chemical Calculations and Tribological Tests. ASME. J. Tribol. 2006;128(3):654-659. doi:10.1115/1.2197853.

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Study of the Anti-Wear Properties of Coconut Oil Using Quantum Chemical Calculations and Tribological Tests

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