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Search / Korean Journal of Chemical Engineering
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HWAHAK KONGHAK, Vol.29, No.6, 742-751, 1991
원통형 미세공내에서 Hard-Sphere 및 Lennard-Jones 유체의 평형 분산 계수
Equilibrium Partitioning for Hard-Sphere and Lennard-Jones Fluids inside Cylindrical Micropores
본 논문에서는 모델 유체의 외부 벌크상과 분자 단위 크기를 갖는 원통형 세공상에서 세공내 평형 분산 계수, solvation force 및 반경 방향 분포 함수를 구하기 위하여 다양한 세공비에서의 grand canonical ensemble Monte Carlo 전산 모사를 수행하였다. 원통형 hard-wall 세공내의 hard-sphere 유체로부터 얻은 전산 모사 결과는 virial 확장 이론식 및 일차원 막대 유체식을 포함한 여러 가지 이론식들과 비교하여 이러한 식들이 가지는 유용성을 평가하였다. 또한, 비구조적 soft-wall 세공내의 Lennard-Jones 유체를 전산 모사하여 세공 흡착 인력이 유체에 미치는 열역학적 및 구조적 영향을 조사하였다.
In this paper the grand canonical ensemble Monte Carlo calculations over a wide range of pore-size ration are carried out to evaluate equilibrium partition coefficients, solvation forces, and radial density profiles for model fluids distributing between an external bulk phase and a cylindrical pore phase with molecu-lar dimension. the simulation results obtained from hard-sphere fluids confined within the cylindrical hard-wall pore are used to assess the applicabilities of various theoretical approximations including the virial expansion equation and the extended one-dimensional hard-rod prediction. In addition, Lennard-Jones fluids inside the structureless soft-wall pores are also computed to investigate the influence of adsorption force field on the thermodynamic and structural properties.
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[Cited By]
- Suh SH, Kim BH, Kim SC, Korean Journal of Chemical Engineering, 13(1), 30, 1996
- Suh SH, Korean Journal of Chemical Engineering, 12(4), 491, 1995
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