Molecular Dynamics Simulations of Gas Transport in Shale Nanopores

Molecular dynamics simulations have emerged as a powerful tool to probe the behaviour of gas molecules confined within the complex, organic-rich nanopore networks of shale formations. By explicitly modelling atom–atom interactions and time-resolved trajectories, these simulations capture adsorption, surface diffusion and pressure-driven flow under dimensions inaccessible to continuum theories. Confinement in kerogen and clay pores induces density oscillations and slippage effects that depart markedly from bulk fluid behaviour. Advances in force-field calibration and boundary-driven algorithms now enable the study of mixed-gas systems, competitive adsorption in the presence of water and heterogeneous pore geometries. Insights from these studies inform optimised strategies for methane recovery, CO₂-enhanced gas production and long-term carbon storage, by linking pore-scale phenomena with macroscopic permeability and transport models.

Research from Nature Portfolio

Recent studies have employed atomistic simulation to elucidate the interplay between adsorption and flow dynamics in model nanochannels representative of shale matrix. By simulating gas transport in illite and graphene pores under varying adsorption regimes, researchers demonstrated oscillatory velocity profiles across the channel cross-section and identified an adsorption-induced perturbation stress that either enhances or impedes mass flow. This work introduced a dual-region framework to reconcile nanoscale density oscillations with macroscopic permeability, delivering a refined correction model for shale gas transport that outperforms classical slip-flow predictions in both magnitude and pressure dependence.

Molecular Dynamics Simulations of Gas Transport in Shale Nanopores publication trend

The graph below shows the total number of articles in molecular dynamics simulations of gas transport in shale nanopores across all publications each year (not limited to Nature Index journals).

Technical terms

Molecular dynamics simulation: A computational method that calculates the time-dependent behaviour of a system of interacting atoms or molecules by solving Newton’s equations of motion.

Nanopore: A pore or channel with a characteristic dimension on the order of one to a few hundred nanometres, where surface effects dominate fluid behaviour.

Adsorption: The process by which gas molecules adhere to solid surfaces due to intermolecular forces, influencing local density and transport properties.

Surface diffusion: The movement of adsorbed molecules along a solid interface, contributing to overall mass transport in confined systems.

Tortuosity: A measure of the complexity of a pore network path, defined as the ratio between actual flow path length and straight-line distance, affecting effective diffusivity and permeability.

Kerogen: The insoluble organic component of shale, forming nanoporous matrices that host adsorbed gas and control methane recovery dynamics.

References

1. Microscale modeling of CO2 injection techniques for enhanced methane recovery and carbon storage. Separation and Purification Technology (2025).
2. Effect of surface roughness and morphology on the adsorption and transport of CH4/CO2 mixtures in nanoporous carbons. Journal of CO2 Utilization (2024).
3. Adsorption and Diffusion of Carbon Dioxide, Methane, and Their Mixture in Carbon Nanotubes in the Presence of Water. The Journal of Physical Chemistry C (2020).
4. Channel-width dependent pressure-driven flow characteristics of shale gas in nanopores. AIP Advances (2017).
5. A Molecular Dynamics Investigation on Methane Flow and Water Droplets Sliding in Organic Shale Pores with Nano-structured Roughness. Transport in Porous Media (2021).
6. Shale Gas Nanofluid in the Curved Carbon Nanotube: A Molecular Dynamics Simulation Study. ACS Omega (2024).