Insights into scale translation of methane transport in nanopores

Accurate prediction of flow behavior in shale matrix is critical for efficient development of shale gas reservoirs. In these systems, the majority of pores are in the nano-size range. As a result, continuum-based approaches may not be appropriate to simulate flow in such systems. Molecular dynamics (MD) simulations are capable of capturing the relevant microscale physics. Their relatively high computational expense, however, restricts MD simulations to rather small systems and domains. This limitation creates a gap between computational need of macroscale systems and capabilities of MD simulations. The lattice Boltzmann method (LBM) is a suitable candidate to bridge this gap. In this work, the multiple-relaxation-time (MRT)-LBM is used to study methane transport in nano-size pores. Adsorption effects near solid boundaries, as well as non-ideal behavior of fluids, are accounted for via incorporating appropriate force terms in LBM. Parameters associated with the force terms in the equation of state are studied in detail, and a workflow is proposed to determine optimal values of these parameters for gas flow in slit pores. Specifically, we establish these parameters such that the range of density values that the model is able to simulate is maximized. We demonstrate this workflow by simulating gas flow where velocity and density profiles from MD simulations are used as reference data. Results from LBM simulations are in good agreement with MD reference data for pores that are 4 nm in width or larger. Moreover, we propose a preconditioning scheme to improve the stability of LBM in dealing with complex geometries. The robustness of this scheme is demonstrated by simulating several roughness geometries. This work motivates the use of LBM in scale translation of the physics of mass transport in more complex permeable media.

Automated summary

Accurate prediction of flow behavior in shale matrix is crucial for efficient development of shale gas reservoirs due to the majority of pores being in the nano-size range. Molecular dynamics (MD) simulations capture microscale physics, but their computational expense limits them to small systems. The lattice Boltzmann method (LBM) bridges this gap and is used in this study to simulate methane transport in nano-size pores, incorporating force terms for adsorption effects and non-ideal fluid behavior. Parameters for optimal gas flow simulation in slit pores are determined, with results showing good agreement with MD simulations. Preconditioning schemes are proposed to improve LBM stability in complex geometries, motivating its use in scale translation of mass transport physics in permeable media.