Extraction of slip velocity in NEMD Couette flow systems using frictional dissipation
Velocity slip at the solid--fluid (SF) interface plays a key role in fluid transport at the nanoscale, and the SF friction coefficient has been extensively studied because it indicates the degree of slippage. Owing to the scale of this phenomenon, molecular dynamics (MD) simulations are commonly employed using two major approaches: the Green-Kubo integral method in equilibrium MD (EMD), and the direct calculation of friction force and slip velocity in non-equilibrium MD (NEMD) systems under shear. Regarding the latter, a strict definition of the slip velocity is missing due to the nonzero thickness of the boundary at the microscale, and the average velocity of the first adsorption layer or the velocity at the boundary obtained by extrapolation or interpolation is often used. In this study, we propose an alternative description of the slip velocity based on a thermal perspective from the two different scales, i.e., at the macroscale, frictional heat is defined as the product of the friction force and slip velocity, whereas at the microscale, it can be expressed as the sum of the works exerted on the fluid and solid by each other. By combining the two different scales, we defined the slip velocity based on the dissipation induced at the SF interface under shear, which avoids the arbitrariness in the slip velocity at the microscale.