Potassium 교화된 Zeolite A의 Ethene 기체 캡슐화 용량의 계산

윤종호; Jong Ho Yoon

Journal of the Korean Industrial and Engineering Chemistry, Vol.11, No.1, 94-98, February, 2000

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Potassium 교화된 Zeolite A의 Ethene 기체 캡슐화 용량의 계산

Calculation of Ethene Encapsulation Capacity of Potassium Exchanged Zeolite A

윤종호^†

경일대학교 공과대학 공업화학과, 경산 712-701

Jong Ho Yoon^†

Dept. of Ind. Chem., College of Eng., Kyungil University, Kyungsan 712-701, Korea

E-mail:

초록

캡슐화 모델을 도입하여 40% potassium 치환된 zeolite A의 C₂H₄ 기체 캡슐화 용량을 계산하였다. 이 계산에서 C₂H₄ 기체는 정전기 사중극자 (electrostatic quadrupole) 분자로 단순화한 Stockmayer 분자로 가정하여 사용하였다. 한편, zeolite A 내에 캡슐화 된 C₂H₄ 기체의 상태는 YHB 동경분포함수(radial distribution function)를 이용하여 묘사하였으며, 캡슐화 계산에 사용한 조건은 523K 그리고 압력 범위 0~1200 atm 이다. 계산된 zeolite A의 C₂H₄ 캡슐화 용량 결과들 중 830 atm의 값인 79 STP ㎤/g zeolite는 문헌에 나타난 같은 조건에서 실험적으로 측정된 76~81 STP ㎤/g zeolite와 일치함을 보여주었으며, C₂H₄ 분자의 사중극자와 zeolite A 내 α 동공 구성 원소들 간의 상호작용의 영향으로 캡슐화한 C₂H₄ 분자는 평형상태에서 동공벽면 속으로 약 0.89Å 침투하는 것으로 나타났다.

The gas encapsulation capacities of 40% potassium substituted zeolite A for gaseous C₂H₄ were calculated by using the encapsulation model. For the calculation C₂H₄ molecule was assumed to be a Stockmayer molecule with permanent electrostatic quadrupole moment. To describe the encapsulated state of C₂H₄ gas molecules the YHB radial distribution function was used. The calculations were accomplished at the temperature 523K and in the pressure range 0~1200 atm. The calculated result ta 830 atm showed 79 STP ㎤/g zeolite and this corresponds to the literally known experimental value 76~81 STP ㎤/g zeolite. It was also found that the interactions between the quadrupole moment of the encapsulated C₂H₄ molecules and the α cavity elements in the zeolite A cause the C₂H₄ molecules to penerate into the cavity wall approximately 0.89Å in the equilibrium encapsulation state.

Keywords:encapsulation;zeolite A;ethene

[References]

Breck DW, J. Chem. Educ., 41, 678 (1964)
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Breck DW, "Zeolite Molecular Sieves," John Wiley & Sons, New York (1974)
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Hill TL, "Statistical Mechanics," McGraw-Hill, Book Co., New York (1956)
Yoon JH, Hacura A, Baglin FG, J. Chem. Phys., 91, 5230 (1989)
Stell G, Rasaiah JC, Narang H, Mol. Phys., 27, 1393 (1974)
Hirschfelder JO, Curtiss CF, Bird RB, "Molecular Theory of Gases and Liquids," John Wiley & Sons, New York (1967)
Landolt-Bornstein, 2 Band, 1 Teil, 6 Auflage, 151 (1971)

[Referenced By]

[1] Breck DW, J. Chem. Educ., 41, 678 (1964)

[2] Barrer RM, Vaughan DEW, J. Phys. Chem. Solids, 32, 731 (1971)

[3] Breck DW, "Zeolite Molecular Sieves," John Wiley & Sons, New York (1974)

[4] Pool R, Science, 263(5154), 1698 (1994)

[5] Viennet E, KahnE R, De Lala C, J. Chem. Phys., 91, 5230 (1989)

[6] Yoon JH, Heo NH, J. Phys. Chem., 96, 4997 (1992)

[7] Yoon JH, Huh MW, J. Phys. Chem., 98(12), 3202 (1994)

[8] Jacoby M, Chem. Eng. News, 25, 6 (1999)

[9] Hill TL, "Statistical Mechanics," McGraw-Hill, Book Co., New York (1956)

[10] Yoon JH, Hacura A, Baglin FG, J. Chem. Phys., 91, 5230 (1989)

[11] Stell G, Rasaiah JC, Narang H, Mol. Phys., 27, 1393 (1974)

[12] Hirschfelder JO, Curtiss CF, Bird RB, "Molecular Theory of Gases and Liquids," John Wiley & Sons, New York (1967)

[13] Landolt-Bornstein, 2 Band, 1 Teil, 6 Auflage, 151 (1971)