몬테칼로 방법을 이용한 활성탄소에 대한 메탄과 에탄의 흡착평형 예측에 관한 연구

김대규; 금경호; 서양곤; Dae-Kyu Kim; Gyoung-Ho Kum; Yang-Gon Seo

HWAHAK KONGHAK, Vol.39, No.3, 307-313, June, 2001

Export Citation

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

김대규, 금경호¹, 서양곤 ^†

경상대학교 응용화학공학부/생산기술연구소, 진주 660-701
¹경상대학교 환경보전학과, 진주 660-701

Dae-Kyu Kim, Gyoung-Ho Kum¹, and Yang-Gon Seo^†

Division of Applied Chemical Engineering/RIIT, Gyeongsang National University, Chinju 660-701, Korea
¹Department of Environmental Protection, Gyeongsang National University, Chinju 660-701, Korea

E-mail:

초록

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.

Keywords:Adsorption Equilibria;Slit-Shape Pore;Grand Canonical Monte Carlo;Activated Carbon

[References]

Yang RT, "Gas Separation by Adsorption Process," Butterworths, Boston (1987)
Seader JD, Henley EJ, "Separation Process Principles," John Wiley, New York (1998)
Myers AL, Prausnitz JM, AIChE J., 11, 121 (1965)
Reich R, Ziegler WT, Rogers KA, Ind. Eng. Chem. Process Des. Dev., 19, 336 (1980)
Seaton NA, Walton JPRB, Quirke N, Carbon, 27, 853 (1989)
Rowley LA, Nicolson D, Parsonage NG, Mol. Phys., 31, 365 (1976)
Nitta T, Nozawa M, Hishikawa Y, J. Chem. Eng. Jpn., 26, 266 (1993)
Kaneko K, Cracknell RF, Nicholson D, Langmuir, 10(12), 4606 (1994)
Cranknell RF, Nicholson D, Quirke N, Mol. Sim., 13, 161 (1994)
Lopez-Ramon MV, Jagiello J, Bandosz TJ, Seaton NA, Langmuir, 13(16), 4435 (1997)
Davies GM, Seaton NA, Carbon, 36, 1473 (1998)
Do DD, Wang K, Langmuir, 14(25), 7271 (1998)
Steele WA, "The Interaction of Gases with Solid Surfaces," Pergamon Press, Oxford (1974)
Hirshfelder JO, Curtiss CF, Bird RB, "Molecular Theory of Gases and Liquids," John Wiley, New York (1954)
Fischer J, Lustig R, Breitenfelder-Manske H, Lemming W, Mol. Phys., 52, 485 (1984)
Allen MP, Tildesley DJ, "Computer Simulation of Liquid," Clarendon Press, Oxford, England (1987)
Sandler SI, "Chemical and Engneering Thermodynamics," 3rd ed., John Wiley, New York (1999)
Davies GM, Personal Communication (1998)
Quirke N, Tennison SRR, Carbon, 34, 1281 (1996)
Gusev VY, Obrien JA, Langmuir, 13(10), 2822 (1997)
Nicolson D, J. Chem. Soc.-Faraday Trans., 92, 1 (1996)
Davies GM, Seaton NA, Langmuir, 15(19), 6263 (1999)
Nitta T, Nozawa M, Kida S, J. Chem. Eng. Jpn., 25, 176 (1992)

[Referenced By]

[Related Articles]

[1] Yang RT, "Gas Separation by Adsorption Process," Butterworths, Boston (1987)

[2] Seader JD, Henley EJ, "Separation Process Principles," John Wiley, New York (1998)

[3] Myers AL, Prausnitz JM, AIChE J., 11, 121 (1965)

[4] Reich R, Ziegler WT, Rogers KA, Ind. Eng. Chem. Process Des. Dev., 19, 336 (1980)

[5] Seaton NA, Walton JPRB, Quirke N, Carbon, 27, 853 (1989)

[6] Rowley LA, Nicolson D, Parsonage NG, Mol. Phys., 31, 365 (1976)

[7] Nitta T, Nozawa M, Hishikawa Y, J. Chem. Eng. Jpn., 26, 266 (1993)

[8] Kaneko K, Cracknell RF, Nicholson D, Langmuir, 10(12), 4606 (1994)

[9] Cranknell RF, Nicholson D, Quirke N, Mol. Sim., 13, 161 (1994)

[10] Lopez-Ramon MV, Jagiello J, Bandosz TJ, Seaton NA, Langmuir, 13(16), 4435 (1997)

[11] Davies GM, Seaton NA, Carbon, 36, 1473 (1998)

[12] Do DD, Wang K, Langmuir, 14(25), 7271 (1998)

[13] Steele WA, "The Interaction of Gases with Solid Surfaces," Pergamon Press, Oxford (1974)

[14] Hirshfelder JO, Curtiss CF, Bird RB, "Molecular Theory of Gases and Liquids," John Wiley, New York (1954)

[15] Fischer J, Lustig R, Breitenfelder-Manske H, Lemming W, Mol. Phys., 52, 485 (1984)

[16] Allen MP, Tildesley DJ, "Computer Simulation of Liquid," Clarendon Press, Oxford, England (1987)

[17] Sandler SI, "Chemical and Engneering Thermodynamics," 3rd ed., John Wiley, New York (1999)

[18] Davies GM, Personal Communication (1998)

[19] Quirke N, Tennison SRR, Carbon, 34, 1281 (1996)

[20] Gusev VY, Obrien JA, Langmuir, 13(10), 2822 (1997)

[21] Nicolson D, J. Chem. Soc.-Faraday Trans., 92, 1 (1996)

[22] Davies GM, Seaton NA, Langmuir, 15(19), 6263 (1999)

[23] Nitta T, Nozawa M, Kida S, J. Chem. Eng. Jpn., 25, 176 (1992)