Pore Characterization of Carbonaceous Materials by DFT and GCMC Simulations: A Review
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A review is given of the pore characterization of carbonaceous materials, including activated carbon, carbon fibres, carbon nanotubes, etc., using adsorption techniques. Since the pores of carbon media are mostly of molecular dimensions, the appropriate modern tools for the analysis of adsorption isotherms are grand canonical Monte Carlo (GCMC) simulations and density functional theory (DFT). These techniques are presented and applications of such tools in the derivation of pore-size distribution highlighted.
Subfields: Biomedical Engineering, Catalysis, Spectroscopy
View Paper: https://www.semanticscholar.org/paper/bcb5c5329fc687f29f1492a99362cc07ef523250
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In Biomedical Engineering
In Spectroscopy
Citations in the corpus
- Implications of apparent pseudo-second-order adsorption kinetics onto cellulosic materials: A review (2019, background): “…to represent a large proportion of the available adsorption sites, especially in the case of adsorbents such as activated carbons (Perlach 1981; Do and Do 2003; Yahya et al. 2015; Suhas et al. 2016) and swollen kraft pulp fibers (Stone and Scallan 1968; Alince and van de Ven 1997; Berthold and…”