Viscosity prediction of Pongamia pinnata (Karanja) oil by molecular dynamics simulation using GAFF and OPLS force field

The increasing concern on the harmful effects caused by mineral oil-based lubricants towards the environment has given impetus to the evolution of green-lubricants. Vegetable oils are highly biodegradable, renewable, and possesses good lubricating property. In the present study Pongamia pinnata, non-edible vegetable oil, also known as Karanja Oil (KO) was used as the base oil for a lubricant. The preliminary properties, such as fatty acid profile and viscosity, which has a vital role in governing the performance of lubricants were evaluated experimentally as per international standards. The shear viscosity of KO which constitutes 8 major fatty acids were predicted using non-equilibrium molecular dynamics (NEMD) and periodic perturbation (PP) method using Optimised Potentials for Liquid Simulations (OPLS) and Generalized Amber Force Field (GAFF). The shear viscosities were evaluated at temperatures ranging from 313K to 373 K and pressure P = 0.1 MPa. The experimental and simulation data of KO shear viscosity are in line with each other using OPLS. The kinematic viscosities were calculated using the shear viscosities and densities obtained from simulation. The variation between experimental and simulation data is less while using OPLS, while GAFF force fields resulted in higher deviations. [Display omitted] •KO is proposed for bio-lubricant and its rheological behaviour was studied using MD simulation.•The PP method of NEMD was used successfully to evaluate the shear viscosity of KO.•KO system was simulated over temperature ranging from 313 K to 373 K and Pressure=0.1 MPa.•The effectiveness of OPLS and GAFF force fields was compared.