Gas Solubility Dynamics in Nanoconfined Systems

The solubility and transport of gases within pores and channels of nanometre dimensions deviate markedly from their bulk‐phase behaviour, driven by surface interactions, spatial restriction and modified thermodynamics. At pore widths below approximately 50 nm, confinement alters gas density, viscosity and adsorption affinity, causing departures from classical Henry’s law and standard phase equilibria. Capillary condensation can occur at sub‐saturation pressures, while layering of adsorbed molecules leads to non‐linear isotherms and hysteresis. Molecular clustering, heterogeneous surface chemistry and entropic penalties further modulate uptake, with pronounced temperature and pressure dependence. These phenomena underpin applications in carbon capture, hydrogen storage, enhanced oil recovery and gas sensing, and pose challenges for multiscale modelling: molecular‐level accuracy is required to parameterise continuum‐scale predictions of mass transport and reaction kinetics. Emerging techniques combine high‐fidelity molecular dynamics with coarse‐grained hydrodynamics and machine learning to deliver predictive, scale‐bridging frameworks that account for non‐ideal adsorption, capillary effects and dynamic pore filling.

Research from Nature Portfolio

Recent studies have introduced active learning strategies to couple fine‐scale molecular simulations with continuum flow models, dynamically selecting regions where molecular detail is required to inform coarse‐grained hydrodynamics. This approach yields accurate predictions of gas transport in complex nanoporous networks while reducing the number of expensive molecular dynamics calculations. In parallel, a machine‐learning surrogate model has been developed to capture adsorption parameters across wide ranges of density, temperature and pore width. By training on a limited set of molecular simulations, this surrogate rapidly provides corrections to lattice Boltzmann models, enabling seven orders of magnitude speed‐up in upscaled adsorption predictions without sacrificing fidelity to molecular behaviour.

Gas Solubility Dynamics in Nanoconfined Systems publication trend

The graph below shows the total number of articles in gas solubility dynamics in nanoconfined systems across all publications each year (not limited to Nature Index journals).

Technical terms

Nanoconfinement: Spatial restriction of fluids to dimensions comparable to molecular sizes, altering thermodynamic and transport properties.

Henry’s law: Linear relationship between gas solubility and pressure in dilute solutions, often violated under nanoscale confinement.

Capillary condensation: Phase transition in confined pores where vapour condenses at pressures below bulk saturation due to surface forces.

Adsorption isotherm: Curve describing the amount of gas adsorbed on a surface as a function of pressure at constant temperature.

Scale‐bridging: Methodology linking molecular‐level simulations with continuum models to capture behaviour across multiple length scales.

References

1. Predictive scale-bridging simulations through active learning. Scientific Reports (2023).
2. Modeling and scale-bridging using machine learning: nanoconfinement effects in porous media. Scientific Reports (2020).
3. Transport of dissolved gases through unsaturated porous media. IOP Conference Series Materials Science and Engineering (2017).
4. Effect of higher H2S concentration over CO2 in acid gas mixtures during geosequestration. Discover Chemical Engineering (2023).