A Molecular Dynamic Study on the Prediction of Novel 2D Nanoadditive Performance in Palm Oil Methyl Ester (POME)-Based Lubricant

The addition of nanoparticles to bio-lubricants enhances their thermal properties. However, the resulting instability in nanofluids, which contributes to increased friction, remains a common issue. The aggregation mechanism of nanoparticles in a base fluid has not been fully understood. This paper employs molecular dynamic simulation to predict the behavior of MXene in a palm oil methyl ester (POME)-based lubricant. This method introduces a new perspective in the field of POME with MXene, offering visualizations of MXene behavior in the oil that was previously unexplored. MXene with 2, 3, and 4 layers was inserted in POME molecules and simulated at a pressure of 1 atm and two temperatures, 313 K and 373 K. The behavior of MXene in POME was quantified using mean square displacement (MSD) and radial distribution function (RDF) graphs, which, respectively, reveal the diffusion coefficient value and the distribution pattern of MXene in POME. The results showed that the fluid with 3 layer MXene had the highest self-diffusion coefficient (D) and the greatest separation distance between the carbon atoms in each sheet. The study suggests that MXene tends to adhere in pairs due to the presence of strong interlayer coupling between MXene layers. This also explains why solutions with an odd number of MXene layers are more stable compared to solutions containing an even number of MXene layers. © 2023, The Author(s), under exclusive licence to Springer Nature Switzerland AG.