Self-diffusion and permeability of methane, carbon dioxide, and their mixture in zeolite: Cage effect, fluid redistribution, and nanosegregation
Abstract
Equilibrium and non-equilibrium molecular dynamics simulations are used to decipher the mechanisms that rule the diffusion and permeability of pure fluids and mixtures inside a cage-like nanoporous material. In more detail, we consider the case of methane, carbon dioxide and their mixture within the RHO zeolite -which is made up of nanometric cages connected by narrow subnanometric windows. The fluid molecular structure is found to significantly affect both the self and collective dynamics; while carbon dioxide (CO 2 ) transport slows down in a monotonous fashion upon increasing the fluid adsorbed amount n a , methane (CH 4 ) transport displays a non-monotonous behavior upon increasing n a . We identify that such differences arise from the fluid organization
Related
- Alterations in Coal Permeability and Adsorption Capacity Post Oxidation Treatment: Insights into Enhancing Coalbed Methane Production
- When does back-diffusion from low-permeability porous media into aquifers create isotope fractionation?
- Geometry-Dependent Redistribution of Exocytotic Spike-Shape Populations Revealed by Ultrafast Disk and Nanotip Acetylcholine Biosensors
- Dynamic vacancy redistribution shifts Pd nanoparticle coalescence from orientation-gated to defect-enabled on reduced CeO2(110)
- Magnetic Particle Imaging Reveals Heterogeneous Retention, Leakage, and Redistribution of Nanoparticles Following Intratumoral Injection
BibTeX
@article{didier2026selfdiffusion,
title = {{Self-diffusion and permeability of methane, carbon dioxide, and their mixture in zeolite: Cage effect, fluid redistribution, and nanosegregation}},
author = {Loriane Didier and Alan Sam and Cecilia Herrero and Rodolfo Venegas and Benoit Coasne},
journal = {Microporous and Mesoporous Materials},
year = {2026},
month = sep,
doi = {10.1016/j.micromeso.2025.114021},
url = {https://hal.science/hal-05770794v1},
note = {CC BY 4.0},
}
RIS
TY - JOUR
TI - Self-diffusion and permeability of methane, carbon dioxide, and their mixture in zeolite: Cage effect, fluid redistribution, and nanosegregation
AU - Loriane Didier
AU - Alan Sam
AU - Cecilia Herrero
AU - Rodolfo Venegas
AU - Benoit Coasne
PY - 2026
DA - 2026/09/30
JO - Microporous and Mesoporous Materials
DO - 10.1016/j.micromeso.2025.114021
UR - https://hal.science/hal-05770794v1
AB - Equilibrium and non-equilibrium molecular dynamics simulations are used to decipher the mechanisms that rule the diffusion and permeability of pure fluids and mixtures inside a cage-like nanoporous material. In more detail, we consider the case of methane, carbon dioxide and their mixture within the RHO zeolite -which is made up of nanometric cages connected by narrow subnanometric windows. The fluid molecular structure is found to significantly affect both the self and collective dynamics; while carbon dioxide (CO 2 ) transport slows down in a monotonous fashion upon increasing the fluid adsorbed amount n a , methane (CH 4 ) transport displays a non-monotonous behavior upon increasing n a . We identify that such differences arise from the fluid organization
SN - 1387-1811
SN - 1873-3093
ER -