New method for atomistic modeling of the microstructure of activated carbons using hybrid reverse Monte Carlo simulation

Nguyen, Thanh X., Cohaut, Nathalie, Bae, Jun-Seok and Bhatia, Suresh K. (2008) New method for atomistic modeling of the microstructure of activated carbons using hybrid reverse Monte Carlo simulation. Langmuir, 24 15: 7912-7922. doi:10.1021/la800351d


Author Nguyen, Thanh X.
Cohaut, Nathalie
Bae, Jun-Seok
Bhatia, Suresh K.
Title New method for atomistic modeling of the microstructure of activated carbons using hybrid reverse Monte Carlo simulation
Journal name Langmuir   Check publisher's open access policy
ISSN 0743-7463
1520-5827
Publication date 2008-08-05
Year available 2008
Sub-type Article (original research)
DOI 10.1021/la800351d
Open Access Status DOI
Volume 24
Issue 15
Start page 7912
End page 7922
Total pages 11
Place of publication Washington, D.C., U.S.A.
Publisher American Chemical Society
Language eng
Subject C1
960202 Atmospheric Processes and Dynamics
0904 Chemical Engineering
0306 Physical Chemistry (incl. Structural)
Abstract We propose a new hybrid reverse Monte Carlo (HRMC) procedure for atomistic modeling of the microstructure of activated carbons whereby the guessed configuration for the HRMC construction simulation is generated using the characterization results (pore size and pore wall thickness distributions) obtained by the interpretation of argon adsorption at 87 K using our improved version of the slit-pore model, termed the finite wall thickness (FWT) model (Nguyen, T. X.; Bhatia, S. K. Langmuir 2004, 20, 3532). This procedure overcomes limitations arising from the use of shortrange potentials in the conventional HRMC method, which make the latter unsuitable for carbons such as activated carbon fibers that are anisotropic with medium-range ordering induced by their complex pore structure. The newly proposed approach is applied specifically for the atomistic construction of an activated carbon fiber ACF15, provided by Kynol Corporation (Nguyen, T. X.; Bhatia, S. K. Carbon 2005, 43, 775). It is found that the PSD of the ACF15’s constructed microstructure is in good agreement with that determined using argon adsorption at 87 K. Furthermore, we have also found that the use of the Lennard-Jones (LJ) carbon-fluid interaction well depth obtained from scaling the flat graphite surface-fluid interaction well depth taken from Steele (Steele, W. A. Surf. Sci. 1973, 36, 317) provides an excellent prediction of experimental adsorption data including the differential heat of adsorption of simple gases (Ar,N2, CH4, CO2) over a wide range of temperatures and pressures. This finding is in agreement with the enhancement of the LJ carbon-fluid well depth due to the curvature of the carbon surface, found by the use of ab initio calculations (Klauda, J. B.; Jiang, J.; Sandler, S. I. J. Phys. Chem. B 2004, 108, 9842).
Keyword Microstructures
Hybrid reverse Monte Carlo simulation
Activated carbon
Atomistic modeling
Q-Index Code C1
Q-Index Status Confirmed Code
Institutional Status UQ

 
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