Density and viscosity of a polyol ester lubricant: Measurement and molecular dynamics simulation

Polyol ester (POE) is the main component of many refrigeration lubricants. In this work, the density and the viscosity of a typical, pure polyol ester, pentaerythritol tetrahexanoate (PEC6), were measured over 258.15 K to 373.15 K and predicted with molecular dynamics simulations. Nonequilibrium molecular dynamics (NEMD) was employed to compute the shear viscosities for different shear rates. The Eyring model was used to fit the shear viscosities and to extrapolate to the Newtonian viscosity. A protocol was proposed to perform a NEMD-Eyring fit for a low-error, reproducible and robust Newtonian viscosity calculation. Three force fields, i.e., OPLS, LOPLS, and DREIDING, were tested in terms of their density and viscosity prediction accuracy. OPLS gave the best density prediction (within ± 0.2 %), while LOPLS showed the best viscosity prediction accuracy (within - 4 % to 20 %). This work illustrates the value of molecular simulation in predicting lubricant properties and its potential in guiding the design of POE lubricants for desired properties.