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HWAHAK KONGHAK,
Vol.39, No.3, 307-313, 2001
Vol.39, No.3, 307-313, 2001
몬테칼로 방법을 이용한 활성탄소에 대한 메탄과 에탄의 흡착평형 예측에 관한 연구
Prediction of Adsorption Equilibria of Methane and Ethane onto Activated Carbon by Monte Carlo Method
Slit 모양의 기공을 가지는 활성탄소 중에 메탄과 에탄의 흡착평형을 Grand Canonical 몬테칼로 방법을 이용하여 연구하였다. 총 흡착평형(total adsorption equilibria)을 계산하기 위해 흡착제의 기공크기분포와 표면적을 고려한 흡착 적분식을 사용하였다. 메탄의 경우 계산된 평형흡착량은 실험에 의한 흡착량과 잘 일치하였고, 에탄의 경우는 에탄 분자의 크기와 기공의 network으로 인하여 실험값과 차이를 보였다. 기공 내에서의 density profile과 snapshot을 관찰한 결과 흡착량은 기공 폭에 크게 의존하였으며, 이에 따라 기공에서의 흡착층의 수와 에탄의 배치방향이 결정되었다.
The adsorption equilibria of methane and ethane on a slit-shape pore of an activated carbon were studied by using a Grand Canonical Monte Carlo method. To calculate the total adsorption equilibria, the adsorption integral equation was used and its calculation based on pore size distribution and surface area of adsorbents. The calculation results of methane were in good agreement with experimental data. The predictions of ethane, however, were in poor agreement with experimental data because of molecular size of ethane and the pore network. Total adsorption equilibria in slit-shape pores were a strong function of the pore width, which determined both the number of adsorbate layers in the pore and the orientation of ethane through density profiles and snapshots in the pore.
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