Computational methodology for determining textural properties of simulated porous carbons

Poomiwat Phadungbut; L F Herrera; D D Do; Chaiyot Tangsathitkulchai; D Nicholson; Supunnee Junpirom

doi:10.1016/j.jcis.2017.05.004

Computational methodology for determining textural properties of simulated porous carbons

J Colloid Interface Sci. 2017 Oct 1:503:28-38. doi: 10.1016/j.jcis.2017.05.004. Epub 2017 May 4.

Authors

Poomiwat Phadungbut¹, L F Herrera², D D Do³, Chaiyot Tangsathitkulchai⁴, D Nicholson⁵, Supunnee Junpirom⁴

Affiliations

¹ School of Chemical Engineering, University of Queensland, St. Lucia, QLD 4072, Australia; Department of Chemical Engineering, Mahidol University, Nakhon Pathom 73170, Thailand.
² School of Engineering and Information Technology, Charles Darwin University, Darwin, NT 0909, Australia.
³ School of Chemical Engineering, University of Queensland, St. Lucia, QLD 4072, Australia. Electronic address: d.d.do@uq.edu.au.
⁴ School of Chemical Engineering, Suranaree University of Technology, Nakhon Ratchasima 30000, Thailand.
⁵ School of Chemical Engineering, University of Queensland, St. Lucia, QLD 4072, Australia.

PMID: 28500937
DOI: 10.1016/j.jcis.2017.05.004

Abstract

We have refined and improved the computational efficiency of the TriPOD technique, used to determine the accessible characteristics of porous solids with a known configuration of solid atoms. Instead of placing a probe molecule randomly, as described in the original version of the TriPOD method (Herrera et al., 2011), we implemented a scheme for dividing the porous solid into 3D-grids and computing the solid-fluid potential energies at these grid points. We illustrate the potential of this technique in determining the total pore volume, the surface area and the pore size distribution of various molecular models of porous carbons, ranging from simple pore models to a more complex simulated porous carbon model; the latter is constructed from a canonical Monte Carlo simulation of carbon microcrystallites of various sizes.

Keywords: Accessible volume; Adsorption; Carbon; Characterization; Pore size distribution.