Effect of structural anisotropy and pore-network accessibility on fluid transport in nanoporous Ti3SiC2 carbide-derived carbon

Farmahini, Amir H. and Bhatia, Suresh K. (2016) Effect of structural anisotropy and pore-network accessibility on fluid transport in nanoporous Ti3SiC2 carbide-derived carbon. Carbon, 103 16-27. doi:10.1016/j.carbon.2016.02.093


Author Farmahini, Amir H.
Bhatia, Suresh K.
Title Effect of structural anisotropy and pore-network accessibility on fluid transport in nanoporous Ti3SiC2 carbide-derived carbon
Formatted title
Effect of structural anisotropy and pore-network accessibility on fluid transport in nanoporous Ti3SiC2 carbide-derived carbon
Journal name Carbon   Check publisher's open access policy
ISSN 0008-6223
1873-3891
Publication date 2016-07-01
Year available 2016
Sub-type Article (original research)
DOI 10.1016/j.carbon.2016.02.093
Open Access Status Not Open Access
Volume 103
Start page 16
End page 27
Total pages 12
Place of publication Kidlington, Oxford, United Kingdom
Publisher Pergamon Press
Collection year 2017
Language eng
Formatted abstract
We develop an atomistic model of disordered Ti3SiC2 carbide-derived carbon (Ti3SiC2-DC) through hybrid reverse Monte Carlo simulation, and validate it against experimental adsorption data of Ar and CO2 using grand canonical Monte Carlo (GCMC) simulation. While supporting the atomistic model, the GCMC simulations reveal inadequate accessibility of narrow micropores, leading to small deviation between experimental and simulated isotherms at low pressure. It is found that the Ti3SiC2-DC structure is lamellar and highly anisotropic, with a percolating path in only one direction, which is parallel to the lamellae, leading to anisotropic diffusion. The energy barriers for diffusion in this anisotropic structure are found to be smaller, and the diffusion coefficient larger, than in the more disordered but isotropic SiC-derived carbon, despite the larger pore volume of the latter. These findings, based on molecular dynamics simulations are confirmed by analysis of the free energy landscape, showing larger free energy barriers for SiC-derived carbon. Our findings suggest that diffusion in isotropic carbon structures is hindered by higher energy barriers, arising from greater short-range disorder, in comparison to highly anisotropic structures, consistent with recent literature observations of larger pore wall-mediated scattering in isotropic structures.
Keyword Structural anisotropy
Fluid transport
Nanofluidics
Ti3SiC2
Carbide-derived carbon
Grand canonical Monte Carlo simulation
GCMC simulation
Q-Index Code C1
Q-Index Status Provisional Code
Institutional Status UQ

Document type: Journal Article
Sub-type: Article (original research)
Collections: School of Chemical Engineering Publications
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