ArticleRevue internationale du froid2020
Density and viscosity of a polyol ester lubricant: Measurement and molecular dynamics simulation.
Article in Revue internationale du froid, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.
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Who cites it
3 citing papers in PubMed.
- Computing Viscosities of Mixtures of Ester-Based Lubricants at Different Temperatures.The journal of physical chemistry. B · 2023Article
- Effect of Wax Composition and Shear Force on Wax Aggregation Behavior in Crude Oil: A Molecular Dynamics Simulation Study.Molecules (Basel, Switzerland) · 2022Article
- Experimental and Molecular Dynamics Simulation Study on Sol-Gel Conversion Process of Aluminum Carboxylate System.Materials (Basel, Switzerland) · 2022Article
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2 authors.
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Abstract
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.
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