Impact of Ad Hoc Post-Processing Parameters on the Lubricant Viscosity Calculated with Equilibrium Molecular Dynamics Simulations

Author:

Toraman Gözdenur1ORCID,Verstraelen Toon2ORCID,Fauconnier Dieter13ORCID

Affiliation:

1. Soete Laboratory, Ghent University, Technologiepark-Zwijnaarde 46, 9052 Ghent, Belgium

2. Center for Molecular Modeling (CMM), Ghent University, Technologiepark-Zwijnaarde 46, 9052 Ghent, Belgium

3. FlandersMake@UGent, Core Lab MIRO, 9000 Ghent, Belgium

Abstract

Viscosity is a crucial property of liquid lubricants, and it is theoretically a well-defined quantity in molecular dynamics (MD) simulations. However, no standardized protocol has been defined for calculating this property from equilibrium MD simulations. While best practices do exist, the actual calculation depends on several ad hoc decisions during the post-processing of the raw MD data. A common protocol for calculating the viscosity with equilibrium MD simulations is called the time decomposition method (TDM). Although the TDM attempts to standardize the viscosity calculation using the Green–Kubo method, it still relies on certain empirical rules and subjective user observations, e.g., the plateau region of the Green–Kubo integral or the integration cut-off time. It is known that the TDM works reasonably well for low-viscosity fluids, e.g., at high temperatures. However, modified heuristics have been proposed at high pressures, indicating that no single set of rules works well for all circumstances. This study examines the effect of heuristics and ad hoc decisions on the predicted viscosity of a short, branched lubricant molecule, 2,2,4-trimethylhexane. Equilibrium molecular dynamics simulations were performed at various operating conditions (high pressures and temperatures), followed by post-processing with three levels of uncertainty quantification. A new approach, “Enhanced Bootstrapping”, is introduced to assess the effects of individual ad hoc parameters on the viscosity. The results show a strong linear correlation (with a Pearson correlation coefficient of up to 36%) between the calculated viscosity and an ad hoc TDM parameter, which determines the integration cut-off time, under realistic lubrication conditions, particularly at high pressures. This study reveals that ad hoc decisions can lead to potentially misleading conclusions when the post-processing is performed ambiguously.

Funder

Ghent University

VSC

Research Foundation-Flanders

Publisher

MDPI AG

Subject

Surfaces, Coatings and Films,Mechanical Engineering

Reference63 articles.

1. Classical EHL Versus Quantitative EHL: A Perspective Part II—Super-Arrhenius Piezoviscosity, an Essential Component of Elastohydrodynamic Friction Missing from Classical EHL;Bair;Tribol. Lett.,2016

2. Isothermals, isopiestics and isometrics relative to viscosity;Barus;Am. J. Sci.,1893

3. Correlational Aspects of the Viscosity-Temperature-Pressure Relationship of Lubricating Oils;Roelands;J. Lubr. Technol.,1971

4. The Effect of Variation of Viscosity with Pressure on the Load-Carrying Capacity of the Oil Film between Gear-Teeth;McEwen;J. Inst. Petroleum,1952

5. Scaling of high-pressure viscosity data in low-molecular-weight glass-forming liquids;Paluch;Phys. Rev. B Condens. Matter Mater. Phys.,1999

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