Computational study of pressure-driven methane transport in hierarchical nanostructured porous carbons

The Journal of Chemical Physics
Kisung Chae, Liping Huang

Abstract

Using the reflecting particle method together with a perturbation-relaxation loop developed in our previous work, we studied pressure-driven methane transport in hierarchical nanostructured porous carbons (HNPCs) containing both mesopores and micropores in non-equilibrium molecular dynamics simulations. The surface morphology of the mesopore wall was systematically varied by tuning interaction strength between carbon atoms and the template in a mimetic nanocasting process. Effects of temperature and mesopore size on methane transport in HNPCs were also studied. Our study shows that increased mesopore wall surface roughness changes the character of the gas-wall interaction from specular to diffuse, while the gas-gas interaction is diminished due to the decrease of adsorption density. Effects of the mesopore wall surface morphology are the most significant at low temperatures and in small channels. Our systematic study provides a better understanding of the transport mechanisms of light gases through carbon nanotube composite membranes in experiments.

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Aug 27, 2015·The Journal of Physical Chemistry. B·Kisung Chae, Liping Huang

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Citations

Feb 9, 2017·Physical Chemistry Chemical Physics : PCCP·Xi Mi, Yunfeng Shi
Feb 16, 2021·Journal of Molecular Modeling·Dongbo WangMingli Yang

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