Computational methodology for determining textural properties of simulated porous carbons

Poomiwat Phadungbut, Luis Herrera Diaz, Duong Do, Chaiyot Tangsathitkulchai, D. Nicholson, Supunnee Junpirom

    Research output: Contribution to journalArticle

    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.

    Original languageEnglish
    Pages (from-to)28-38
    Number of pages11
    JournalJournal of Colloid and Interface Science
    Volume503
    DOIs
    Publication statusPublished - 1 Oct 2017

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