Structure of saccharose-based carbon and transport of confined fluids: hybrid reverse Monte Carlo reconstruction and simulation studies

Nguyen, T. X., Bhatia, S., Jain, S. K. and Gubbins, K. E. (2006) Structure of saccharose-based carbon and transport of confined fluids: hybrid reverse Monte Carlo reconstruction and simulation studies. Molecular Simulation, 32 7: 567-577. doi:10.1080/08927020600675699


Author Nguyen, T. X.
Bhatia, S.
Jain, S. K.
Gubbins, K. E.
Title Structure of saccharose-based carbon and transport of confined fluids: hybrid reverse Monte Carlo reconstruction and simulation studies
Journal name Molecular Simulation   Check publisher's open access policy
ISSN 0892-7022
Publication date 2006
Sub-type Article (original research)
DOI 10.1080/08927020600675699
Open Access Status
Volume 32
Issue 7
Start page 567
End page 577
Total pages 11
Editor Nick Quirke (Editor-in-Chief)
Place of publication Abingdon
Publisher Taylor & Francis Ltd
Collection year 2006
Subject C1
250699 Theoretical and Computational Chemistry not elsewhere classified
780199 Other
Abstract We present results of the reconstruction of a saccharose-based activated carbon (CS1000a) using hybrid reverse Monte Carlo (HRMC) simulation, recently proposed by Opletal et al. [1]. Interaction between carbon atoms in the simulation is modeled by an environment dependent interaction potential (EDIP) [2,3]. The reconstructed structure shows predominance of sp(2) over sp bonding, while a significant proportion of sp(3) hybrid bonding is also observed. We also calculated a ring distribution and geometrical pore size distribution of the model developed. The latter is compared with that obtained from argon adsorption at 87 K using our recently proposed characterization procedure [4], the finite wall thickness (FWT) model. Further, we determine self-diffusivities of argon and nitrogen in the constructed carbon as functions of loading. It is found that while there is a maximum in the diffusivity with respect to loading, as previously observed by Pikunic et al. [5], diffusivities in the present work are 10 times larger than those obtained in the prior work, consistent with the larger pore size as well as higher porosity of the activated saccharose carbon studied here.
Keyword Chemistry, Physical
Physics, Atomic, Molecular & Chemical
Reverse Monte Carlo
Carbon
Pore Size Distribution
Diffusivity
Density-functional Theory
Nanoporous Carbons
Amorphous-carbon
Porous Glasses
Pore Model
Adsorption
Argon
Solids
Hydrocarbons
Algorithm
Q-Index Code C1
Q-Index Status Provisional Code
Institutional Status UQ

 
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Created: Wed, 15 Aug 2007, 09:16:31 EST