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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 62, 1987 - Issue 3
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Original Articles

Adsorption and capillary condensation of fluids in cylindrical pores by Monte Carlo simulation in the Gibbs ensemble

Pages 701-719 | Received 13 May 1987, Accepted 30 Jun 1987, Published online: 18 Sep 2006

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Bina Kumari, Pradipta Bandyopadhyay & Subir K. Sarkar. (2020) Optimising the parameters of the Gibbs Ensemble Monte Carlo simulation of phase separation: the role of multiple relaxation times. Molecular Simulation 46:8, pages 616-626.
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Tyler R. Josephson, Ramanish Singh, Mona S. Minkara, Evgenii O. Fetisov & J. Ilja Siepmann. (2019) Partial molar properties from molecular simulation using multiple linear regression. Molecular Physics 117:23-24, pages 3589-3602.
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Arni Sturluson, Melanie T. Huynh, Alec R. Kaija, Caleb Laird, Sunghyun Yoon, Feier Hou, Zhenxing Feng, Christopher E. Wilmer, Yamil J. Colón, Yongchul G. Chung, Daniel W. Siderius & Cory M. Simon. (2019) The role of molecular modelling and simulation in the discovery and deployment of metal-organic frameworks for gas storage and separation. Molecular Simulation 45:14-15, pages 1082-1121.
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Sudhir K. Singh & Anjali Mehta. (2019) Corresponding state behaviour of capillary condensation of confined alkanes. Molecular Simulation 45:13, pages 1014-1028.
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Sudhir K. Singh. (2017) Corresponding states vapour–liquid phase equilibria of confined square–well fluid. Molecular Simulation 43:12, pages 914-925.
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Alberto Striolo. (2016) Interfacial water studies and their relevance for the energy sector. Molecular Physics 114:18, pages 2615-2626.
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David Dubbeldam, Sofía Calero, Donald E. Ellis & Randall Q. Snurr. (2016) RASPA: molecular simulation software for adsorption and diffusion in flexible nanoporous materials. Molecular Simulation 42:2, pages 81-101.
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Zhongjun Liu, Van T. Nguyen, D.D. Do & D. Nicholson. (2014) A Monte Carlo study of equilibrium transition in finite cylindrical pores. Molecular Simulation 40:12, pages 966-975.
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C. Brunet, J.G. Malherbe & S. Amokrane. (2012) Demixing and field-induced population inversion in a mixture of neutral and dipolar-hard spheres confined in a slit pore. Molecular Physics 110:11-12, pages 1161-1169.
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A. A. ChIalvo & J. Horita. (2005) Vapor–liquid equilibria and thermophysical behavior of the SPC-HW model for heavy water. Molecular Simulation 31:14-15, pages 1035-1042.
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V. Ortiz , Y. M. López-Álvarez & G. E. López . (2005) Phase diagrams and capillarity condensation of methane confined in single- and multi-layer nanotubes. Molecular Physics 103:19, pages 2587-2592.
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M. B. Sweatman & N. Quirke. (2005) Modelling gas mixture adsorption in active carbons. Molecular Simulation 31:9, pages 667-681.
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J.P.B. Mota & I.A.A.C. Esteves. (2004) Molecular Simulation of Adsorption Processes. 1. Isothermal Stirred-tank Adsorber. Molecular Simulation 30:6, pages 387-396.
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Tatsuhiko Miyata*Akira Endo, Takuji Yamamoto, Takao Ohmori, Takaji Akiya & Masaru Nakaiwa. (2004) Gibbs Ensemble Monte Carlo Simulation of LJ Fluid in Cylindrical Pore with Energetically Heterogeneous Surface. Molecular Simulation 30:6, pages 353-359.
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M.B. Sweatman & N. Quirke. (2004) Simulating Fluid–Solid Equilibrium with the Gibbs Ensemble. Molecular Simulation 30:1, pages 23-28.
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Luis Alberto del Pino, Ana Laura Benavides & Alejandro Gil-Villegas. (2003) Properties of Confined Square-well Fluids using the Gibbs Ensemble Simulation Technique. Molecular Simulation 29:6-7, pages 345-356.
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WEI SHI, XIONGCE ZHAO & J. KARL JOHNSON. (2002) Phase transitions of adsorbed fluids computed from multiple-histogram reweighting. Molecular Physics 100:13, pages 2139-2150.
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C. HEATH TURNER, JORGE PIKUNIC & KEITHE. GUBBINS. (2001) Influence of chemical and physical surface heterogeneity on chemical reaction equilibria in carbon micropores. Molecular Physics 99:24, pages 1991-2001.
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M.B. Sweatman & N. Quirke. (2001) Modelling Gas Adsorption in Slit-Pores Using Monte Carlo Simulation. Molecular Simulation 27:5-6, pages 295-321.
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SIMONC. MCGROTHER & KEITHE. GUBBINS. (1999) Constant pressure Gibbs ensemble Monte Carlo simulations of adsorption into narrow pores. Molecular Physics 97:8, pages 955-965.
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MICHAELD. MACEDONIA & EDWARDJ. MAGINN. (1999) A biased grand canonical Monte Carlo method for simulating adsorption using all-atom and branched united atom models. Molecular Physics 96:9, pages 1375-1390.
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QINYU WANG & J. KARL JOHNSON. (1998) Hydrogen adsorption on graphite and in carbon slit pores from path integral simulations. Molecular Physics 95:2, pages 299-309.
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By JAN FORSMAN and C. E. WOODWARD. (1997) Simulations of phase equilibria in planar slits. Molecular Physics 90:4, pages 637-652.
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C. Girardet, P.N. M. Hoang & J. Breton. (1996) Model for Molecular Interactions in Helicoidal Cavities. Molecular Simulation 17:4-6, pages 289-301.
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T. Shigeta, J. Yoneya & T. Nitta. (1996) Monte Carlo Simulation Study of Adsorption Characteristics in Slit-Like Micropores Under Supercritical Conditions. Molecular Simulation 16:4-6, pages 291-305.
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Shaoyi Jiang & KeithE. Gubbins. (1995) Vapour-liquid equilibria in two-dimensional Lennard-Jones fluids: unperturbed and substrate-mediated films. Molecular Physics 86:4, pages 599-612.
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L.F. Vega, E.A. Müller, L.F. Rull & K.E. Gubbins. (1995) Mixtures of Associating and Non-associating Chains on Activated Surfaces: A Monte Carlo Approach. Molecular Simulation 15:3, pages 141-154.
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ErichA. Müller, LourdesF. Vega, KeithE. Gubbins & LuisF. Rull. (1995) Adsorption isotherms of associating chain molecules from Monte Carlo simulations. Molecular Physics 85:1, pages 9-21.
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W.T. Góźdź, K.E. Gubbins & A.Z. Panagiotopoulos. (1995) Liquid-liquid phase transitions in pores. Molecular Physics 84:5, pages 825-834.
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GirijaS. Dubey, SeamusF. O'Shea & PeterA. Monson. (1993) Vapour-liquid equilibria for two centre Lennard-Jones diatomics and dipolar diatomics. Molecular Physics 80:4, pages 997-1007.
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J.R. Recht & A.Z. Panagiotopoulos. (1993) Finite-size effects and approach to criticality in Gibbs ensemble simulations. Molecular Physics 80:4, pages 843-852.
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AthanassiosZ. Panagiotopoulos. (1992) Direct Determination of Fluid Phase Equilibria by Simulation in the Gibbs Ensemble: A Review. Molecular Simulation 9:1, pages 1-23.
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RandallQ. Snurr, R. Larry June, AlexisT. Bell & DorosN. Theodorou. (1991) Molecular Simulations of Methane Adsorption in Silicalite. Molecular Simulation 8:1-2, pages 73-92.
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Umberto Marini Bettolo Marconi & Frank van Swol. (1991) Structure effects and phase equilibria of Lennard-Jones mixtures in a cylindrical pore.. Molecular Physics 72:5, pages 1081-1097.
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Enrique de Miguel, LuisF. Rull, ManojK. Chalam & KeithE. Gubbins. (1990) Liquid-vapour coexistence of the Gay-Berne fluid by Gibbs-ensemble simulation. Molecular Physics 71:6, pages 1223-1231.
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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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GrantS. Heffelfinger, Ziming Tan, KeithE. Gubbins, Umberto Marini Bettolo Marconi & Frank Van Swol. (1989) Lennard-Jones Mixtures in a Cylindrical Pore. A Comparison of Simulation and Density Functional Theory. Molecular Simulation 2:4-6, pages 393-411.
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J.P. R. B. Walton & N. Quirke. (1989) Capillary Condensation: A Molecular Simulation Study. Molecular Simulation 2:4-6, pages 361-391.
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KeithE. Gubbins. (1989) The Role of Computer Simulation in Studying Fluid Phase Equilibria. Molecular Simulation 2:4-6, pages 223-252.
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J.E. Finn & P.A. Monson. (1988) Adsorption equilibria in an isobaric ensemble. Molecular Physics 65:6, pages 1345-1361.
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A.Z. Panagiotopoulos, N. Quirke, M. Stapleton & D.J. Tildesley. (1988) Phase equilibria by simulation in the Gibbs ensemble. Molecular Physics 63:4, pages 527-545.
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P.C. Ball & R. Evans. (1988) The density profile of a confined fluid. Molecular Physics 63:1, pages 159-163.
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