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Flow-Induced Nanopore Expansion: Insights from Molecular Dynamics Simulations
Tianhao Li1,2, Hai Sun1,2, Zheng Li3,4
1Ministry of Education, Key Laboratory of Unconventional Oil & Gas Development, China University of Petroleum (East China), Qingdao 266580, P.R. China.
Langmuir : the ACS Journal of Surfaces and Colloids
|June 23, 2025
Summary
Increasing pressure gradients cause nanopores to expand and pressure to rise during nanoscale fluid flow. This study clarifies fluid behavior in nanopores, crucial for applications like shale oil extraction.
Area of Science:
- Physics
- Materials Science
- Chemical Engineering
Background:
- Nanoscale fluid dynamics is vital for desalination, energy storage, and geo-energy extraction, particularly shale oil recovery.
- The interplay between fluid flow, nanopore deformation, and pressure changes at the nanoscale is not well understood.
Purpose of the Study:
- To investigate the relationship between fluid flow, nanopore deformation, and pressure variations using molecular dynamics simulations.
- To provide a theoretical basis for calculating nanopore pressure under fluid flow conditions.
Main Methods:
- Molecular dynamics simulations were employed to model fluid flow within nanopores.
- Analysis included monitoring nanopore expansion, pressure changes, mean square displacement, and kinetic energy.
Main Results:
- Increased pressure gradients led to gradual nanopore expansion under constant pressure.
- Pressure perpendicular to flow increased with rising gradients, attributed to enhanced atomic collisions.
- Rough surfaces were also considered, influencing the observed dynamics.
Conclusions:
- Fluid flow significantly impacts nanopore deformation and pressure.
- Understanding these nanoscale fluid dynamics is essential for optimizing relevant industrial applications.
