This article reports recent developments and advances in the simulation of the CO2-formation fluid displacement behaviour at the pore scale of subsurface porous media.Roughly,there are three effective visualization approaches to detect and observe the CO2-formation fluid displacement mechanism at the micro-scale,namely,magnetic resonance imaging,X-ray computed tomography and fabricated micromodels,but they are not capable of investigating the displacement process at the nano-scale.Though a lab-on-chip approach for the direct visualization of the fluid flow behaviour in nanoscale channels has been developed using an advanced epi-fluorescence microscopy method combined with a nanofluidic chip,it is still a qualitative analysis method.The lattice Boltzmann method (LBM) can simulate the CO2 displacement processes in a two-dimensional or three-dimensional (3D) pore structure,but until now,the CO2 displacement mechanisms had not been thoroughly investigated and the 3D pore structure of real rock had not been directly taken into account in the simulation of the CO2 displacement process.The status of research on the applications of CO2 displacement to enhance shale gas recovery is also analyzed in this paper.The coupling of molecular dynamics and LBM in tandem is proposed to simulate the CO2-shale gas displacement process based on the 3D digital model of shale obtained from focused ion beams and scanning electron microscopy.