This article reports recent developments and advances in the simulation of the CO 2 -formation fluid displacement behaviour at the pore scale of subsurface porous media. Roughly, there are three effective visualization approaches to detect and observe the CO 2 -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 CO 2 displacement processes in a two-dimensional or three-dimensional (3D) pore structure, but until now, the CO 2 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 CO 2 displacement process. The status of research on the applications of CO 2 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 CO 2 -shale gas displacement process based on the 3D digital model of shale obtained from focused ion beams and scanning electron microscopy.