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

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 sp² over sp³ bonding, while a significant proportion of sp 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.

Keywords:

• Reverse Monte Carlo
• Carbon
• Pore size distribution
• Diffusivity

Acknowledgements

This research has been supported by grants from the Australian Research Council under the Discovery Scheme (grant no. DP0556342), and from the US National Science Foundation (grant no. CTS-0211792). Thanh Nguyen acknowledges a Travel Scholarship from the University of Queensland, which enabled this collaboration.