Pressure-driven supercritical CO2 transport through a silica nanochannel

A thorough understanding of supercritical CO2 (scCO(2)) transport through nanochannels is of prime significance for the effective exploitation of shale resources and the mitigation of greenhouse gas emission. In this work, we employed the non-equilibrium molecular dynamics simulations method to investigate the pressure-driven scCO(2) transport behavior through silica nanochannels with different external forces and pore sizes. The simulations reveal that the capability of scCO(2) diffusion enhances both in the bulk region and the surface adsorbed layer with the increasing of pressure gradient or nanochannel size, in addition, the slip length increases nonlinearly with the external acceleration or nanochannel width increases and finally reaches a maximum value. The negative slippage occurs at lower pressure gradient or within the narrower nanochannel. Overall, it is the combined effect of strong adsorption, surface diffusion and slippage that causes the nonlinear relation between flow rate and pressure gradient or nanochannel size. The present work would provide theoretical guidance for the scCO(2) enhanced shale oil/gas recovery, CO2 storage, and mass transport in nanoporous materials.