Abstract
Existing research is difficult to fully capture the correlation between gas molecules and pore wall interactions, multiphase flow, and stress distribution in nanopores. Taking gas as an example, a microscopic model was constructed. At the same time, diffusion, seepage, and stress were considered to accurately predict and manage gas transport in nanopores. First, molecular dynamics (MD) simulation methods were adopted to simulate the motion trajectories and interactions of gas molecules in nanopores. Second, a multiscale model was established based on continuum mechanics to consider the interaction between pore walls and gas molecules, and a diffusion equation was established to describe the diffusion process of gas molecules in pores. Then, finite element analysis and porous media models were used to simulate the seepage behavior of gas in the nanopores. Finally, the stress distribution in the pores was analyzed, and the influence of the interaction between the pore wall and gas molecules on stress was considered. The multifield coupling model was experimentally evaluated from three aspects: diffusion coefficient, seepage behavior, and stress distribution. The root-mean-square error (RMSE) and mean absolute error (MAE) of the model in different testing directions were calculated using different simulation tools, such as COMSOL, ANSYS, OpenFOAM, and CFX. The mean values of RMSE and MAE were lower than 0.20 and 0.17, respectively. The constructed model can comprehensively describe gas transmission within nanopores, improving the management accuracy and efficiency.