Molecular Dynamics Modeling of Fluid Transport in Nanoporous Media

Molecular dynamics modelling has emerged as a pivotal tool for elucidating the mechanisms governing fluid transport in nanoporous materials. By explicitly resolving atomic interactions and thermal fluctuations, this approach captures interfacial phenomena that elude continuum descriptions, including velocity slip, layering of fluid molecules adjacent to solid walls and density inhomogeneities within confined geometries. Such insights are essential for understanding transport in shale reservoirs, catalytic membranes, energy storage media and filtration devices, where pore sizes often approach the molecular mean free path. Coupling molecular-level data with analytical and continuum scale models enables the prediction of effective permeability and capillary behaviour across representative elementary volumes, thereby informing the design of enhanced oil recovery strategies, carbon capture and water-purification technologies. Recent efforts have advanced the treatment of solid–liquid and liquid–liquid interfacial slip, quantified the impact of surface chemistry and roughness on transport coefficients and incorporated dynamic capillary effects under varying pressure conditions. Collectively, these developments reinforce the global significance of nanoporous fluid transport and offer a framework for bridging nanoscale physics with macroscopic performance metrics.

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Molecular Dynamics Modeling of Fluid Transport in Nanoporous Media publication trend

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Technical terms

Molecular dynamics simulation: A computational technique that computes the trajectories of atoms and molecules by integrating Newton’s equations of motion, enabling the study of nanoscale transport phenomena.

Nanoporous media: Solid materials containing pores with characteristic dimensions below 100 nm, in which confinement and surface interactions significantly alter fluid properties.

Slip length: The extrapolated distance within a solid boundary at which the fluid velocity reaches zero, quantifying deviation from the classical no-slip condition.

Knudsen layer: The region adjacent to a solid surface in rarefied gas flow where molecule–surface collisions dominate over intermolecular collisions, affecting momentum transfer.

Representative elementary volume (REV): The minimal volume over which macroscale properties such as permeability and porosity can be defined as homogeneous and statistically representative of the porous medium.

References

1. Critical Review of Fluid Flow Physics at Micro‐ to Nano‐scale Porous Media Applications in the Energy Sector. Advances in Materials Science and Engineering (2018).
2. Effect of Surface Type on the Flow Characteristics in Shale Nanopores. Geofluids (2021).
3. Molecular Simulation Study and Analytical Model for Oil–Water Two-Phase Fluid Transport in Shale Inorganic Nanopores. Energies (2022).
4. Shale gas transport in nanopores with mobile water films and water bridge. Petroleum Science (2023).
5. Study on Two‐phase Flow Mechanisms in Nanopore Considering Microcosmic Deformation and Dynamic Capillary Force. Geofluids (2022).