AustralieFrV1, Main, Exploration, bibRecord, 008B68

New Method for Atomistic Modeling of the Microstructure of Activated Carbons Using Hybrid Reverse Monte Carlo Simulation

Identifieur interne : 008B68 ( Main/Exploration ); précédent : 008B67; suivant : 008B69

New Method for Atomistic Modeling of the Microstructure of Activated Carbons Using Hybrid Reverse Monte Carlo Simulation

Auteurs : Thanh X. Nguyen [Australie] ; Nathalie Cohaut [France] ; Jun-Seok Bae [Australie] ; Suresh K. Bhatia [Australie]

Source :

Langmuir [ 0743-7463 ] ; 2008.

RBID : Pascal:08-0385651

Descripteurs français

Pascal (Inist)
- Modélisation, Microstructure, Charbon actif, Méthode Monte Carlo, Simulation, Caractérisation, Dimension pore, Pore, Matériau poreux, Epaisseur, Distribution, Argon, Adsorption, Modèle, Potentiel, Carbone, Fibre carbone, Relation ordre, Complexe, Structure pores, Fluide, Graphite, Prédiction, Donnée expérimentale, Chaleur adsorption, Gaz, Méthane, Courbure, Calcul.
Wicri :
- topic : Simulation, Carbone, Gaz.

English descriptors

KwdEn :
- Activated carbon, Adsorption, Argon, Calculation, Carbon, Carbon fiber, Characterization, Complexes, Curvature, Distribution, Experimental data, Fluid, Gases, Graphite, Heat of adsorption, Methane, Microstructure, Modeling, Models, Monte Carlo method, Ordering, Pore, Pore size, Pore structure, Porous material, Potential, Prediction, Simulation, Thickness.

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 short-range 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).

Affiliations:

Australie, France

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Le document en format XML

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<front><div type="abstract" xml:lang="en">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 short-range 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, N<sub>2</sub>
, CH<sub>4</sub>
, CO<sub>2</sub>
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New Method for Atomistic Modeling of the Microstructure of Activated Carbons Using Hybrid Reverse Monte Carlo Simulation

New Method for Atomistic Modeling of the Microstructure of Activated Carbons Using Hybrid Reverse Monte Carlo Simulation

Source :

Descripteurs français

English descriptors

Abstract

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