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- E-ISSN 2288-8985
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A theorical study of the adsorption characteristics of gaseous molecules on the carbonaceous adsorbent
Analytical Science and Technology / Analytical Science and Technology, (P)1225-0163; (E)2288-8985
2005, v.18 no.4, pp.309-320
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(2005). A theorical study of the adsorption characteristics of gaseous molecules on the carbonaceous adsorbent. Analytical Science and Technology, 18(4), 309-320.
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Abstract
The adsorption characteristics of gaseous molecules on the carbonaceous adsorbent have been investigated at various temperature and pressure with different pore sizes using Grand Canonical Monte Carlo (GCMC) simulation method. The geometrical parameters and spectroscopic properties of adsorbates have been computed using density functional theory (DFT). At higher temperatures is the adsorption amount of adsorbates is decreased due to their vaporization. Considering the pore size effect, the adsorption characteristic depends on the adsorbate size, polarity and interaction between adsorbates, etc. At all cases employed in this study, the adsorption amount of adsorbates on the carbonaceous adsorbent is increased in the order <TEX>$NH_3$</TEX> < <TEX>$H_2S$</TEX> < <TEX>$CH_3SH$</TEX>, and this result is qualitatively in good agreement with the experimental observation.
- keywords
- molecular simulation, <TEX>$H_2S$</TEX>, <TEX>$NH_3$</TEX>, <TEX>$CH_3SH$</TEX>, GCMC
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