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Equilibration processes during gas uptake inside narrow pores
Joshua M Vann1, Samantha L Molnar, M Mercedes Calbi
1Department of Physics and Astronomy, University of Denver, Denver, Colorado 80208, USA. mcalbi@du.edu.
Physical Chemistry Chemical Physics : PCCP
|April 28, 2015
Summary
Gas adsorption in narrow pores shows complex kinetics. High pressures can slow adsorption in longer pores due to blockage, making diffusion the limiting factor.
Area of Science:
- Physical Chemistry
- Materials Science
- Chemical Engineering
Background:
- Gas adsorption in porous materials is crucial for applications like gas storage and separation.
- Understanding adsorption kinetics in confined geometries is essential for optimizing these processes.
- Single-file diffusion is a key transport mechanism in narrow pores.
Purpose of the Study:
- To investigate the adsorption kinetics of gas in a narrow longitudinal pore.
- To analyze the influence of external pressure, pore length, and gas properties on adsorption dynamics.
- To identify rate-limiting processes under various conditions.
Main Methods:
- Kinetic Monte Carlo (KMC) simulations were employed to model gas dynamics.
- Analysis of gas uptake and concentration profiles within the pore.
- Systematic variation of parameters like pressure, pore length, and binding energy.
Main Results:
- Adsorption kinetics are generally faster at higher external pressures.
- Pore blockage events at high pressures can significantly slow adsorption in longer pores.
- Desorption and internal diffusion become rate-limiting at very high pressures and for longer pores.
Conclusions:
- The adsorption process in narrow pores is sensitive to pressure and pore dimensions.
- Complex phenomena like pore blockage can override typical adsorption behavior.
- Simulation results provide insights into optimizing gas-solid interactions in confined systems.
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