Tribological Performance of the R1233zd Refrigerant in Extreme Confinement at the Nanoasperity Level: A Molecular Dynamics Study Using an ab Initio-Based Force Field - Archive ouverte HAL Access content directly
Journal Articles Tribology Letters Year : 2019

Tribological Performance of the R1233zd Refrigerant in Extreme Confinement at the Nanoasperity Level: A Molecular Dynamics Study Using an ab Initio-Based Force Field

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Abstract

The tribological performance of the R1233zd refrigerant in extreme confinement between two hematite Fe2O3(011¯¯¯2) surfaces is studied thanks to large-scale molecular dynamics simulations based on a force field previously parametrized from ab initio calculations. With atomically smooth surfaces, and a refrigerant film thickness as small as 2 nm, adsorbed layers of R1233zd molecules on Fe2O3 surfaces resist to high pressures and high sliding velocities. In ultra-confined systems, friction behaves non-monotonously, reaching a global maximum when a single saturated layer is formed. Moreover, sliding simulations with a rough surface reveal total film breakdown for a local pressure around 13 GPa. Interestingly, the addition of a sliding velocity enhances the performance through a hydrodynamic lift-like mechanism: the higher the sliding, the higher the chance for refrigerant molecules to be entrained into the asperity contact.
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hal-02363386 , version 1 (14-11-2019)

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Stéphane Tromp, Laurent Joly, Manuel Cobian, Nicolas Fillot. Tribological Performance of the R1233zd Refrigerant in Extreme Confinement at the Nanoasperity Level: A Molecular Dynamics Study Using an ab Initio-Based Force Field. Tribology Letters, 2019, 67 (3), pp.67. ⟨10.1007/s11249-019-1180-9⟩. ⟨hal-02363386⟩
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