skip to main content

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

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.
Authors:
;  [1]
  1. Department of Materials Science and Engineering, Rensselaer Polytechnic Institute, Troy, New York 12180 (United States)
Publication Date:
OSTI Identifier:
22493703
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 144; Journal Issue: 4; Other Information: (c) 2016 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ADSORPTION; ATOMS; CARBON NANOTUBES; COMPUTERIZED SIMULATION; GASES; MEMBRANES; METHANE; MOLECULAR DYNAMICS METHOD; MORPHOLOGY; POROUS MATERIALS; RELAXATION; ROUGHNESS; SURFACES; VISIBLE RADIATION