Bridging Microscopic Dynamics and Hydraulic Permeability in Mechanically-Deformed Nanoporous Materials

Area of Science:

• Nanoscale science
• Fluid dynamics
• Materials science

Background:

• Deformation/transport coupling is observed in nanoconfined fluids.
• Understanding these mechanisms is crucial for applications like energy storage and catalysis.

Purpose of the Study:

• Investigate fluid flow in deformable nanoporous materials under mechanical stress.
• Clarify the relationship between pore mechanics, fluid behavior, and transport properties.

Main Methods:

• Utilized molecular simulations to model fluid flow.
• Applied external mechanical stresses to nanoporous materials.

Main Results:

• Pore mechanical properties significantly impact fluid flow via pore deformation and altered fluid organization.
• Fluid adsorption is consistently linked to Darcy's law using Gibbs' dividing surface definition.
• Fluid viscosity and slippage explain flow behavior irrespective of pore size definition.
• The relationship between collective diffusivity and hydraulic permeability holds true.

Conclusions:

• Established a consistent framework for understanding fluid flow in deformable nanoporous systems.
• Validated the link between microscopic dynamics and macroscopic permeability measurements.
• Provided insights for harnessing deformation/transport coupling in nanoconfined fluids.