Publication: Computational methodology for determining textural properties of simulated porous carbons
Issued Date
2017-10-01
Resource Type
ISSN
10957103
00219797
00219797
Other identifier(s)
2-s2.0-85019142001
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Mahidol University
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SCOPUS
Bibliographic Citation
Journal of Colloid and Interface Science. Vol.503, (2017), 28-38
Suggested Citation
Poomiwat Phadungbut, L. F. Herrera, D. D. Do, Chaiyot Tangsathitkulchai, D. Nicholson, Supunnee Junpirom Computational methodology for determining textural properties of simulated porous carbons. Journal of Colloid and Interface Science. Vol.503, (2017), 28-38. doi:10.1016/j.jcis.2017.05.004 Retrieved from: https://repository.li.mahidol.ac.th/handle/123456789/42166
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Title
Computational methodology for determining textural properties of simulated porous carbons
Abstract
© 2017 Elsevier Inc. 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.