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1 TASK Quarterly : scientific bulletin of Academic Computer Centre in Gdansk

1 2020

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Influence of addition of carbon nanotubes on rheological properties of selected liquid lubricants - a computer simulation study

Chopra Anjali, Winczewski Szymon

TASK Quarterly : scientific bulletin of Academic Computer Centre in Gdansk

2020

Vol. 24, No 4

345--388

This work is motivated by the improvement of anti-friction properties of lubricants by addition of CNTs proved experimentally in literature. In particular, a methodology is developed to compute the shear viscosity of liquid lubricants (Propylene Glycol) based on Molecular Dynamics simulation. Non-Equilibrium molecular dynamics (NEMD) approach is used with a reactive force field ReaxFF implemented in LAMMPS. The simulations are performed using the canonical (NVT) ensemble with the so-called SLLOD algorithm. Couette flow is imposed on the system by using Lees-Edwards periodic boundary conditions. Suitable parameters such as simulation time and imposed shear velocity are obtained. Using these parameters, the influence of addition of 27 wt% CNTs to Propylene Glycol on its viscosity is analyzed. Results show that 3.2 million time-steps with a 0.1 fs time-step size is not sufficient for the system to reach equilibrium state for such calculations. With the available computational resources, a shear velocity of 5 × 10−5 Å/fs was observed to give viscosity value with approximately 43% error as compared to the experimental value. Moreover, the lubricant exhibited a shear thinning behaviour with increasing shear rates. CNTs enhanced the lubricant's viscosity by 100-190% depending upon the averaging method used for calculation.