The dynamic wetting for the CO2–water–silica system occurring in deep reservoirs is complex because of the interactions among multiple phases. This work aims to quantify the contact angle of CO2–water flow in the silica channel at six different flow velocities using molecular dynamics. The dynamic contact angle values at different contact line velocities are obtained for the CO2–water–silica system. By calculating the rates of the adsorption–desorption process of CO2 and water molecules on the silica surface using molecular dynamics simulations, it has been found that the results of the dynamic contact angle can be explained by the molecular kinetic theory and predicted from the equilibrium molecular simulations. Moreover, the capillary pressure at different contact line velocities is predicted according to the Young–Laplace equation. The change in contact angles at different velocities is compared with empirical equations in terms of capillary number. The results of this study can help us better understand the dynamic process of the multiphase flow at the nanoscale under realistic reservoir conditions.

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Using spheropolygon-based simulations and contact slope analysis, we investigate the effects of surface topography and atomic scale friction on the macroscopically observed friction between rigid blocks with fractal surface structures. From our mathematical derivation, the angle of macroscopic friction is the result of the sum of the angle of atomic friction and the slope angle between the contact surfaces. The latter is obtained from the determination of all possible contact slopes between the two surface profiles through an alternative signature function. Our theory is validated through numerical simulations of spheropolygons with fractal Koch surfaces and is applied to the description of frictional properties of Weierstrass-Mandelbrot surfaces. The agreement between simulations and theory suggests that for interpreting macroscopic frictional behavior, the descriptors of surface morphology should be defined from the signature function rather than from the slopes of the contacting surfaces.

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