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Roughness of surfaces significantly influences how methane and water flow in shale nanopores. We perform molecular dynamics simulations to investigate the influence of surface roughness on pore-scale transport of pure methane as well as of two-phase methane–water systems with the water sliding as droplets over the pore surface. For single-phase methane flow, surface roughness shows a limited influence on bulk methane density, while it significantly reduces the methane flow capacity. In methane–water systems, the mobility of water is a strong function of surface roughness including a clear transition between immobile and mobile water droplets. For cases with mobile water, droplet sliding speeds were correlated with pressure gradient and surface roughness. Sliding water droplets hardly deform, i.e., there is little difference between their advancing and receding contact angle with structured roughness.

A Molecular Dynamics Investigation on Methane Flow and Water Droplets Sliding in Organic Shale Pores with Nano-structured Roughness