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• W4224999511 endingPage "119215" @default.
• W4224999511 startingPage "119215" @default.
• W4224999511 abstract "• Commercially available polymeric lubricants with similar viscosities but different chemistries and structures are simulated. • A new computationally efficient simulation approach for calculating traction coefficient is demonstrated. • The simulations accurately predict viscosity index, thickening efficiency, and traction coefficient. • Dynamic descriptors of the polymers are extracted from the simulations and related to lubricant performance properties. • Simulation-calculated descriptors are used with simple linear models to identify key correlations and predict lubricant properties. The chemistry and structure of base oil and polymer additive molecules in lubricants directly affect key performance metrics such as viscosity index, thickening efficiency, and traction coefficient. However, the relationship between molecular properties and these metrics is still not fully understood, inhibiting the design of new fluids with potentially improved performance. This study used molecular dynamics simulations to identify structure–property-function relationships for model lubricants consisting of branched and linear polymers with chemistries consistent with commercially available products. First, fluids with similar kinematic viscosities at 100 °C were formulated with five different polymers. Then, the simulation-calculated Newtonian viscosities at 40 and 100 °C, viscosity index, thickening efficiency, and traction coefficient in full film lubrication at 40 °C were validated by direct comparison to experimental data. Next, the molecular origins of differences in the viscosity index, thickening efficiency, and traction coefficient between the fluids were investigated by calculating multiple structural properties of the simulated polymers. Finally, the simulations were used to develop simple empirical models using the best subset linear regression analysis to rapidly predict viscosity index, thickening efficiency, and traction coefficient. The atomistic simulations and empirical models developed in this work can ultimately guide the design of new lubricants or additives." @default.
• W4224999511 created "2022-04-29" @default.
• W4224999511 creator A5006516741 @default.
• W4224999511 creator A5008716839 @default.
• W4224999511 creator A5012756345 @default.
• W4224999511 creator A5012800820 @default.
• W4224999511 creator A5013609070 @default.
• W4224999511 creator A5065242726 @default.
• W4224999511 date "2022-08-01" @default.
• W4224999511 modified "2023-09-27" @default.
• W4224999511 title "Effect of polymer structure and chemistry on viscosity index, thickening efficiency, and traction coefficient of lubricants" @default.
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