YHB 동경분포함수에 의한 기체 분자의 압력 계산

윤종호; 박명수; 이택홍; Jong Ho Yoon; Myung Soo Park; Taeck Hong Lee

Journal of the Korean Industrial and Engineering Chemistry, Vol.13, No.8, 771-776, December, 2002

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YHB 동경분포함수에 의한 기체 분자의 압력 계산

Pressure Calculation of Gaseous Molecules by YHB RDF

윤종호^†, 박명수¹, 이택홍²

경일대학교 공과대학 공업화학과, 경산 712-701
¹경일대학교 섬유패션학과, 경산 712-701
²호서대학교 화학공학과, 아산 336-795

Jong Ho Yoon^†, Myung Soo Park¹, and Taeck Hong Lee²

Department of Industrial Chemistry, Kyungil University, Kyungsan 712-701, Korea
¹Department of Textile & Fashion, Kyungil University, Kyungsan 712-701, Korea
²Department of Chemical Engineering, Hoseo University, Asan 336-795, Korea

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초록

-50 ~ 100 ℃의 온도 범위에서 밀도 변화에 따른 CH₄, CO 그리고 CO₂ 기체의 압력을 YHB 동경분포함수를 이용하여 계산하였다. 이 계산의 목적은 주로 온도 범위 100 ~ 300 ℃, 압력 범위 300 ~ 3000 atm의 고온 고압의 조건의 기체 시스템의 거동을 조사할 때 사용하던 YHB 동경분포함수를 저온 범위로 확장하여 저온 기체시스템에서의 YHB 동경분포함수의 적용성 여부를 연구하였다. YHB 동경분포함수의 구성에 사용된 포텐샬은 CO와 CO₂ 기체 분자의 분자간 쌍극자와 사중 극자 상호작용을 포함시키기 위한 Stockmayer 포텐샬이다. 압력의 계산은 1 ~ 1000 atm의 범위에서 실시하였다. 계산한 기체의 압력은 조사된 모든 온도에서 약 10% 내의 오차범위 내로 문헌에 나타난 실험치와 잘 일치하였다. 이는 YHB 동경분포함수가 각종 기체들의 저온에서의 거동을 신뢰성 있게 다룰 수 있다는 것을 나타낸다.

Density-dependent pressures of gaseous CH₄, CO, and CO₂ were calculated by using the YHB radial distribution function at the temperatures -50 ~ 100 ℃. The purpose of this study is to examine the applicability of YHB radial distribution function for low temperature behaviors of gas molecules which has been used mainly to examine high temperature and high pressure behavior of gaseous molecules at the temperature range of 100 ~ 300 ℃ and the pressure range of 300 ~ 3000 atm. The intermolecular potential function used was Stockmyer potential. This is to include intermolecular dipolar and quadrupolar interactions of CO and CO₂ molecules properly. The pressures calculated were 1 ~ 1000 atm. The calculated pressures corresponded well with literally known experimental data within 10% of error range. This indicated that the YHB radial distribution function is good enough to handle low temperature behavior of gas molecules.

Keywords:radial distribution function;gas pressure;stockmayer potential

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