Lubricant shear thinning behavior correlated with variation of radius of gyration via molecular dynamics simulations
| Autor: | Q. Jane Wang, Hualong Yu, Pinzhi Liu, Frances E. Lockwood, Ning Ren, Jie Lu |
|---|---|
| Rok vydání: | 2017 |
| Předmět: |
Materials science
Shear thinning General Physics and Astronomy 02 engineering and technology Mechanics 021001 nanoscience & nanotechnology Physics::Fluid Dynamics Condensed Matter::Soft Condensed Matter Shear rate chemistry.chemical_compound Molecular dynamics 020303 mechanical engineering & transports 0203 mechanical engineering chemistry Shear (geology) Computational chemistry Squalane Lubrication Radius of gyration Physical and Theoretical Chemistry Lubricant 0210 nano-technology |
| Zdroj: | The Journal of Chemical Physics. 147:084904 |
| ISSN: | 1089-7690 0021-9606 |
| DOI: | 10.1063/1.4986552 |
| Popis: | The shear thinning of a lubricant significantly affects lubrication film generation at high shear rates. The critical shear rate, defined at the onset of shear thinning, marks the transition of lubricant behaviors. It is challenging to capture the entire shear-thinning curve by means of molecular dynamics (MD) simulations owing to the low signal-to-noise ratio or long calculation time at comparatively low shear rates (104-106 s-1), which is likely coincident with the shear rates of interest for lubrication applications. This paper proposes an approach that correlates the shear-thinning phenomenon with the change in the molecular conformation characterized by the radius of gyration of the molecule. Such a correlation should be feasible to capture the major mechanism of shear thinning for small- to moderate-sized non-spherical molecules, which is shear-induced molecular alignment. The idea is demonstrated by analyzing the critical shear rate for squalane (C30H62) and 1-decene trimer (C30H62); it is then implemented to study the behaviors of different molecular weight poly-α-olefin (PAO) structures. Time-temperature-pressure superpositioning (TTPS) is demonstrated and it helps further extend the ranges of the temperature and pressure for shear-thinning behavior analyses. The research leads to a relationship between molecular weight and critical shear rate for PAO structures, and the results are compared with those from the Einstein-Debye equation. |
| Databáze: | OpenAIRE |
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