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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 58, 1986 - Issue 3
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Original Articles

Molecular dynamics simulation of hindered diffusion in microcapillaries

S.-H. Suh Department of Chemical Engineering, University of Missouri-Rolla, 143 Schrenk Hall, Rolla, MO, 65401, U.S.A.
&
J.M.D. MacElroy Department of Chemical Engineering, University of Missouri-Rolla, 143 Schrenk Hall, Rolla, MO, 65401, U.S.A.
Pages 445-473 | Received 07 Dec 1985, Accepted 06 Jan 1986, Published online: 22 Aug 2006

Citations (49)

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SOONG-HYUCK SUH & DAVID NICHOLSON. (2001) A simulation study of the effects of adsorbent energy on the diffusion of molecules in slit pores: 1 commensurate slit widths. Molecular Physics 99:5, pages 383-391.
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Karthik Raghavan & J.M. D. Macelroy. (1995) Molecular Dynamics Simulations of Adsorbed Alkanes in Silica Micropores at Low-to-Moderate Loadings. Molecular Simulation 15:1, pages 1-33.
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Karthik Raghavan. (1995) Molecular dynamics simulation of a needle-sphere binary mixture. Molecular Physics 84:2, pages 345-371.
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K. Boryczko, M. Bubak, J. Kitowski, J. Mościński & M. Pogoda. (1994) Molecular dynamics and lattice gas parallel algorithms for transputers and networked workstations. Transport Theory and Statistical Physics 23:1-3, pages 297-311.
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T. Demi & D. Nicholson. (1991) A Molecular Dynamics Simulation Study of the Density and Temperature Dependence of Self-diffusion in a “Sphere-cylinder” Micropore. Molecular Simulation 7:1-2, pages 121-134.
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T. Demi & D. Nicholson. (1991) Molecular Dynamics Simulation Studies of the Density and Temperature Dependence of Self-diffusion in a Cylindrical Micropore. Molecular Simulation 5:6, pages 363-381.
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S. Sokolowski & J. Fischer. (1990) Lennard-Jones mixtures in slit-like pores: a comparison of simulation and density-functional theory. Molecular Physics 71:2, pages 393-412.
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Yaoqi Zhou & George Stell. (1989) Fluids inside a pore—an integral-equation approach. Molecular Physics 66:4, pages 791-796.
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J.M. D. Macelroy & S.-H. Suh. (1989) Simulation Studies of a Lennard-Jones Liquid in Micropores. Molecular Simulation 2:4-6, pages 313-351.
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V.Ya. Antonchenko, V.V. Ilyin, N.N. Makovsky & V.M. Khryapa. (1988) Short-range order in cylindrical liquid-filled micropores. Molecular Physics 65:5, pages 1171-1183.
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Uwe Heinbuch & Johann Fischer. (1987) On the Application of Widom's Test Particle Method to Homogeneous and Inhomogeneous Fluids. Molecular Simulation 1:1-2, pages 109-120.
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J.M.D. MacElroy & S.-H. Suh. (1987) Computer simulation of moderately dense hard-sphere fluids and mixtures in microcapillaries. Molecular Physics 60:2, pages 475-501.
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Articles from other publishers (37)

Suresh K. Bhatia & David Nicholson. (2013) Friction between Solids and Adsorbed Fluids is Spatially Distributed at the Nanoscale. Langmuir 29:47, pages 14519-14526.
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Suresh K. Bhatia & David Nicholson. (2012) Adsorption and Diffusion of Methane in Silica Nanopores: A Comparison of Single-Site and Five-Site Models. The Journal of Physical Chemistry C 116:3, pages 2344-2355.
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V. Novák, F. Štěpánek, P. Kočí, M. Marek & M. Kubíček. (2010) Evaluation of local pore sizes and transport properties in porous catalysts. Chemical Engineering Science 65:7, pages 2352-2360.
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Soong-Hyuck Suh, Jae-Wook Lee, Hee Moon & James M. D. Macelroy. (2005) Molecular Dynamics Studies of Two Particles in a Rectangular Box: Hard-Sphere and Square-Well Interactions. Adsorption 11:S1, pages 373-378.
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Soong-Hyuck Suh, Jae-Wook Lee, Hee Moon & James M. D. MacElroy. (2004) Molecular dynamics studies of two hard-disk particles in a rectangular box I. Thermodynamic properties and position autocorrelation functions. Korean Journal of Chemical Engineering 21:2, pages 504-510.
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J.M.D MacElroy & S.-H Suh. (2001) Equilibrium and nonequilibrium molecular dynamics studies of diffusion in model one-dimensional micropores. Microporous and Mesoporous Materials 48:1-3, pages 195-202.
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V. P. Sokhan, D. Nicholson & N. Quirke. (2001) Fluid flow in nanopores: An examination of hydrodynamic boundary conditions. The Journal of Chemical Physics 115:8, pages 3878-3887.
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J.M.D. MacElroy, L.A. Pozhar & S.-H. Suh. (2001) Self-diffusion in a fluid confined within a model nanopore structure. Colloids and Surfaces A: Physicochemical and Engineering Aspects 187-188, pages 493-507.
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H.D. Do, D.D. Do & I. Prasetyo. (2001) On the surface diffusion of hydrocarbons in microporous activated carbon. Chemical Engineering Science 56:14, pages 4351-4368.
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J. M. Don MacElroy. (2000) Computer simulation of diffusion within and through membranes using nonequilibrium molecular dynamics. Korean Journal of Chemical Engineering 17:2, pages 129-142.
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Liudmila A. Pozhar. (2000) Structure and dynamics of nanofluids: Theory and simulations to calculate viscosity. Physical Review E 61:2, pages 1432-1446.
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C. Nguyen & D. D. Do. (2000) Dual Langmuir Kinetic Model for Adsorption in Carbon Molecular Sieve Materials. Langmuir 16:4, pages 1868-1873.
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David Nicholson & Karl Travis. 2000. Recent Advances in Gas Separation by Microporous Ceramic Membranes. Recent Advances in Gas Separation by Microporous Ceramic Membranes 257 296 .
Fei Zhang. (1999) Molecular dynamics studies of chainlike molecules confined in a carbon nanotube. The Journal of Chemical Physics 111:19, pages 9082-9085.
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J.M.D. MacElroy & M.J. Boyle. (1999) Nonequilibrium molecular dynamics simulation of a model carbon membrane separation of CH4/H2 mixtures. Chemical Engineering Journal 74:1-2, pages 85-97.
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William Steele. 1999. Molecular Dynamics - From Classical to Quantum Methods. Molecular Dynamics - From Classical to Quantum Methods 579 628 .
David Nicholson. (1998) Simulation studies of methane transport in model graphite micropores. Carbon 36:10, pages 1511-1523.
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Soong-Hyuck Suh, Nam-Ho Heo & David Nicholson. (1998) Knudsen Diffusion in the Sequentially Linked Spherical Pore.. JOURNAL OF CHEMICAL ENGINEERING OF JAPAN 31:4, pages 644-648.
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J. M. D. MacElroy & S.-H. Suh. (1997) Self-diffusion in single-file pores of finite length. The Journal of Chemical Physics 106:20, pages 8595-8597.
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J.M.D. MacElroya & S.-H. Suh. 1997. Progress in Zeolite and Microporous Materials, Preceedings of the 11th International Zeolite Conference. Progress in Zeolite and Microporous Materials, Preceedings of the 11th International Zeolite Conference 1875 1882 .
J.M.D. MacElroy, N.A. Seaton & S.P. Friedman. 1997. Equilibria and Dynamics of Gas Adsorption on Heterogeneous Solid Surfaces. Equilibria and Dynamics of Gas Adsorption on Heterogeneous Solid Surfaces 837 880 .
Soong-Hyuck Suh. (1995) Solvation pressure of simple fluids in spherical pores. Korean Journal of Chemical Engineering 12:4, pages 491-493.
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J. M. D. MacElroy. (1994) Nonequilibrium molecular dynamics simulation of diffusion and flow in thin microporous membranes. The Journal of Chemical Physics 101:6, pages 5274-5280.
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A. Jamnik & D. Bratko. (1994) Structure of confined adhesive fluids: A Monte Carlo study. Physical Review E 50:2, pages 1151-1161.
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A. Jamnik & D. Bratko. (1993) Structure of Baxter's adhesive fluid in a planar gap. Chemical Physics Letters 203:5-6, pages 465-471.
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Stefan Sokolowski & Johann Fischer. (1993) ‘Liquid–vapour’ density profiles for fluids in pores from density functional theory. J. Chem. Soc., Faraday Trans. 89:5, pages 789-794.
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A. Brodka & T. W. Zerda. (1991) Molecular dynamics of SF6 in porous silica. The Journal of Chemical Physics 95:5, pages 3710-3718.
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J. G. Powles, A. Dornford-Smith & W. A. B. Evans. (1991) Classical, microscopic, liquid Poisson oscillator. Physical Review Letters 66:9, pages 1177-1180.
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Theodora Demi & David Nicholson. (1991) Effect of the ratio of length of sphere to length of cylinder on adsorption and self-diffusion in a ‘sphere-cylinder’ micropore. J. Chem. Soc., Faraday Trans. 87:23, pages 3791-3797.
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J. M. D. MacElroy & K. Raghavan. (1990) Adsorption and diffusion of a Lennard-Jones vapor in microporous silica. The Journal of Chemical Physics 93:3, pages 2068-2079.
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N.I. Lebovka & V.V. Mank. (1990) Diffusion coefficient anisotropy near the liquid-vapour interface for simple fluid. Chemical Physics Letters 170:4, pages 373-376.
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Joel Koplik, Jayanth R. Banavar & Jorge F. Willemsen. 1990. Microscopic Simulations of Complex Flows. Microscopic Simulations of Complex Flows 99 128 .
Martin Werdland, Uwe Heinbuch & Johann Fischer. (1989) Adsorption of simple gas mixtures on a plane wall: Born-Green-Yvon for structure, adsorption isotherms and selectivity. Fluid Phase Equilibria 48, pages 259-277.
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Joel Koplik, Jayanth R. Banavar & Jorge F. Willemsen. (1989) Molecular dynamics of fluid flow at solid surfaces. Physics of Fluids A: Fluid Dynamics 1:5, pages 781-794.
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D. Bratko, L. Blum & M. S. Wertheim. (1989) Structure of hard sphere fluids in narrow cylindrical pores. The Journal of Chemical Physics 90:5, pages 2752-2757.
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Michael Spiro. 1989. Reactions at the Liquid-Solid Interface. Reactions at the Liquid-Solid Interface 69 166 .
G. S. Heffelfinger, Z. Tan, K. E. Gubbins, U. Marini Bettolo Marconi & F. van Swol. (1988) Fluid mixtures in narrow cylindrical pores: Computer simulation and theory. International Journal of Thermophysics 9:6, pages 1051-1060.
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