Journal of the Korean Society of Tobacco Science (한국연초학회지)

The Korean Society of Tobacco Science (한국연초학회)
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The Molecular Simulation Study for the Adsorption of $H_2S,\;NH_3$ and $CH_3SH$ on Graphite Carbon

Graphite Carbon에 $H_2S,\;NH_3$ 및 $CH_3SH$의 흡착에 대한 분자모사 연구

  • Published : 2003.06.01
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Abstract

The adsorption characteristics of H$_2$S, NH$_3$and $CH_3$SH on the graphite carbon have been investigated using Grand Canonical Monte Carlo(GCMC) method with universal force field (UFF) and dreiding force field. Most of the activated carbons used in vapor phase adsorption have the micropore of 6$\AA$ to 20$\AA$ and the specific surface area of ca. 1000 m$^2$/g, as the result of $N_2$ adsorption by BET method. For the more efficient comparison, the activated carbons have been manipulated with different pore sizes. The adsorption characteristics of H$_2$S, NH$_3$and $CH_3$SH have been considered at various temperatures and pressures. The adsorption amount using Dreiding force field is predicted to be lower than that using UFF. As the temperature is going to high, 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, NH$_3$ is barely adsorbed and $CH_3$SH is preferentially adsorbed on the graphite carbon. Our theoretical result is qualitatively good agreement with the experimental observation. However, there are some quantitative discrepancies depending on the functional groups and pore size distribution on the real activated carbons used in experiment.

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