Predicting the shear viscosities of liquids using LAMMPS

Nikolay Kondratyuk
Moscow Institute of Physics and Technology
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The ability to predict the liquids properties is of great industrial interest, since they are components of oils and fuels. In this work, we apply classical molecular dynamics methods using LAMMPS to calculate the equation of state and self-diffusion and viscosity coefficients of various compounds [1-8]. The interatomic force fields are compared by their ability to predict the experimental data. The molecular dynamics methods are used to predict the shear viscosities in the pressure range from 0.1 MPa to 1 GPa using both equilibrium and non-equilibrium methods. Blindly predicted viscosity values for model lubricants match the experimental data measured later. We demonstrate the universal scaling between the viscosity and diffusivity at pressures up to 800 MPa.

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