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THERMODYNAMIC AND STRUCTURAL PROPERTIES OF HARD-SPHERE FLUIDS CONFINED WITHIN A SPHERICAL HARD-WALL PORE
Korean Journal of Chemical Engineering, July 1994, 11(3), 198-203(6), 10.1007/BF02697466
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Abstract
The grand canonical ensemble Monte Carlo simulations have been carried out to investigate the thermodynamic and structural properties of hard-sphere fluids confined within a spherical hard-wall pore. Equilibrium partition coefficients and pore density profiles are computed over a wide range of particle-to-pore size ratios and concentrations distributing between an external bulk phase and a pore phase. The simulation data for equilibrium partitioning are used to assess the limitations and applicabilities of theoretical approximations including the virial expansion equation and the extended two-state prediction. The Monte Carlo results obtained in these studies, in conjunction with the theoretical models, provide the basis for a discussion on the steric effects in size-exclusion partitioning of such systems.
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Giddings JCE, Kucera E, Russel CP, Myers MN, J. Phys. Chem., 72, 4397 (1968)
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)
Mitchell BD, Deen WM, J. Membr. Sci., 19, 75 (1984)
Post AJ, Glandt ED, J. Colloid Interface Sci., 108, 31 (1985)
Zhou Y, Stell G, Mol. Phys., 66, 767 (1989)
Zhou Y, Stell G, Mol. Phys., 66, 791 (1989)
Sloth P, J. Chem. Phys., 93, 1292 (1990)
Peterson BK, Gubbins KE, Heffelfinger GS, J. Chem. Phys., 88, 6487 (1988)
Post AJ, J. Colloid Interface Sci., 129, 451 (1989)
Calleja M, North AN, Powles JG, Rickayzen G, Mol. Phys., 23, 973 (1991)
Deen WM, AIChE J., 33, 1409 (1987)
Fanti LA, Ph.D. Dissertation, University of Pennsylvania, PA (1989)
Nicholson D, Parsonage NG, "Computer Simulation and the Statistical Mechanics of Adsorption," Academic Press, New York (1982)
Allen MP, Tildesley DJ, "Computer Simulation of Liquids," Clarendon Press, Oxford (1987)
Adams DJ, Mol. Phys., 28, 1241 (1974)
Adams DJ, Mol. Phys., 29, 307 (1975)
Reed TM, Gubbins KE, "Applied Statistical Mechanics," McGraw-Hill, New York (1973)
MacElroy JMD, Suh SH, AIChE Symp. Ser., 82, 133 (1986)
Suh SH, MacElroy JMD, Mol. Phys., 60, 475 (1987)
MacElory JMD, Suh SH, Mol. Simul., 2, 313 (1989)
Lebowitz JL, Helfand E, Praestgaard E, J. Chem. Phys., 43, 774 (1965)
Hoel P, Port SC, Stone CJ, "Introduction to Stochastic Processes," Houghton Mifflin Co., Boston (1972)
Magda JJ, Tirrell M, Davis HT, J. Chem. Phys., 83, 1888 (1985)
Razmus DM, Hall CK, AIChE J., 37, 769 (1991)
Woods GB, Rwolinson JS, J. Chem. Soc.-Faraday Trans., 85, 765 (1989)
