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원통형 미세공내에서 Hard-Sphere 및 Lennard-Jones 유체의 평형 분산 계수
Equilibrium Partitioning for Hard-Sphere and Lennard-Jones Fluids inside Cylindrical Micropores
HWAHAK KONGHAK, December 1991, 29(6), 742-751(10), NONE
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Abstract
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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Brannon JH, Anderson JL, J. Polym. Sci., 20, 875 (1982)
Nicholson D, Parsonage NG, "Computer Simulation and the Statistical Mechanics of Adsorption," Academic Press, New York, NY (1982)
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Suh SH, MacElroy JMD, Mol. Phys., 58, 445 (1986)
Peterson BK, Gubbins KE, Mol. Phys., 62, 215 (1987)
Bratko D, Blum L, Wertheim MS, J. Chem. Phys., 90, 2752 (1989)
Fanti LA, Glandt ED, AIChE J., 35, 1883 (1989)
Carnahan NF, Starling KE, J. Chem. Phys., 51, 635 (1969)
Reed TM, Gubbins KE, "Applied Statistical Mechanics," McGraw-Hill, New York, NY (1973)
Lebowitz JL, Helfand E, Praestgaard E, J. Chem. Phys., 43, 774 (1965)
Allen MP, Tildesley DJ, Computer Simulation of Liquids," Clarendon Press, Oxford (1987)
Nicholson D, J. Chem. Soc.-Faraday Trans., 71, 238 (1975)
Adams DJ, Mol. Phys., 28, 1241 (1974)
Adams DJ, Mol. Phys., 29, 307 (1975)
Metropolis NA, Rosenbluth AW, Rosenbluth MN, Teller AH, Teller E, J. Chem. Phys., 21, 1087 (1953)
Glandt ED, J. Colloid Interface Sci., 77, 512 (1980)
Glandt ED, AIChE J., 27, 51 (1981)
Anderson JL, Brannon JH, J. Polym. Sci., 19, 405 (1981)
Hansen JP, McDonald IR, "Theory of Simple Liquids," 2nd ed., Academic Press, New York, NY (1986)
Reiss H, Frisch HL, Lebowitz JL, J. Chem. Phys., 31, 369 (1959)
Lane JE, Spurling TH, Chem. Phys. Lett., 67, 107 (1979)
Snook IK, vanMegen W, J. Chem. Phys., 72, 2907 (1980)
vanMegen W, Snook IK, J. Chem. Phys., 74, 1409 (1981)
Antonchenko VY, Ilyin VV, Makovsky NN, Pavlov AN, Sokhan VP, Mol. Phys., 52, 345 (1984)
Magda J, Tirrell JM, Davis HT, J. Chem. Phys., 83, 1888 (1985)
Abercrombie RF, Am. J. Phys., 46, 425 (1978)
