Solid-liquid slip from a transition state theory lens

NG Hadjiconstantinou, PHYSICAL REVIEW FLUIDS, 10, 044201 (2025).

DOI: 10.1103/PhysRevFluids.10.044201

Using molecular dynamics simulations, we assess the ability of transition state theory (TST) to describe the slip length of a simple liquid in contact with a simple solid under a wide range of pressures and temperatures, as well as other system parameters. In the linear regime of low shear rates that is of practical interest, TST leads to an Arrheniustype expression with temperature and density-dependent pre- exponential factors. Extensive comparison with molecular dynamics simulation results shows that the resulting model can fit simulation data very well. Of particular note is the model's ability to capture the strong dependence of slip on pressure; according to the model, this dependence originates in the work of expansion associated with hole formation in the activated state and appears in the Arrhenius exponent as part of the Gibbs free energy of activation. We also show that under certain conditions, the model reduces to particularly simple expressions for describing the slip as a function of the system thermodynamic state.

Return to Publications page