Molecular Simulation of Adsorption Processes. 1. Isothermal Stirred-tank Adsorber

References

• Nicholson D Parsonage NG 1982 Computer Simulation and the Statistical Mechanics of Adsorption Academic Press London
   Google Scholar
• de Pablo , JJ and Escobedo , FA . 2002 . Molecular simulations in chemical engineering: present and future . AIChE J. , 48 : 2716
   Web of Science ®Google Scholar
• Adams , DJ . 1975 . Grand canonical ensemble Monte Carlo for a Lennard–Jones fluid . Mol. Phys. , 29 : 307
   Web of Science ®Google Scholar
• van Megen , W and Snook , IK . 1982 . Physical adsorption of gases at high pressure. I. The critical region . Mol. Phys. , 45 : 629
   Web of Science ®Google Scholar
• Panagiotopoulos , AZ . 1987 . Direct determination of phase coexistence properties of fluids by Monte Carlo simulation in a new ensemble . Mol. Phys. , 61 : 813
   Web of Science ®Google Scholar
• Panagiotopoulos , AZ , Quirke , N , Stapleton , M and Tildesley , DJ . 1988 . Phase equilibria by simulations in the Gibbs ensemble: alternative derivation, generalization and application to mixtures and membrane equilibria . Mol. Phys. , 63 : 527
   Web of Science ®Google Scholar
• Smit , B and de Smedt , PH . 1989 . Computer simulations in the Gibbs ensemble . Mol. Phys. , 68 : 931
   Web of Science ®Google Scholar
• Panagiotopoulos , AZ . 1987 . Adsorption and capillary condensation of fluids in cylindrical pores by Monte Carlo simulation in the Gibbs ensemble . Mol. Phys. , 62 : 701
   Web of Science ®Google Scholar
• Jiang , S and Gubbins , KE . 1995 . Vapor–liquid equilibria in two-dimensional Lennard-Jones fluids: unperturbed and substrate-mediated films . Mol. Phys. , 86 : 599
   Web of Science ®Google Scholar
• Gozdz , WT , Gubbins , KE and Panagiotopoulos , AZ . 1995 . Mol. Phys. , 84 : 825
   Web of Science ®Google Scholar
• Kofke , DA . 1993 . Direct evaluation of phase coexistence by molecular simulation via integration along the saturation line . J. Chem. Phys. , 98 : 4149
   Web of Science ®Google Scholar
• Kofke , DA . 1999 . Semigrand canonical Monte Carlo simulations: integration along coexistence lines . Adv. Chem. Phys. , 105 : 405
   Web of Science ®Google Scholar
• Kofke , DA and Glandt , ED . 1988 . Monte Carlo simulation of multicomponent equilibria in a semigrand canonical ensemble . Mol. Phys. , 64 : 1105
   Web of Science ®Google Scholar
• Mehta , M and Kofke , DA . 1994 . Coexistence diagrams of mixtures by molecular simulation . Chem. Eng. Sci. , 49 : 2633
   Web of Science ®Google Scholar
• Mehta , M and Kofke , DA . 1995 . Molecular simulation in a pseudo grand-canonical ensemble . Mol. Phys. , 86 : 139
   Web of Science ®Google Scholar
• Escobedo , FA . 1998 . Novel pseudoensembles for simulation of multicomponent phase equilibria . J. Chem. Phys. , 108 : 8761
   Web of Science ®Google Scholar
• Escobedo , FA . 1999 . Tracing coexistence lines in multicomponent fluid mixtures by molecular simulation . J. Chem. Phys. , 110 : 11999
   Web of Science ®Google Scholar
• Escobedo , FA . 2000 . Molecular and macroscopic modeling of phase separation . AIChE J. , 46 : 2086
   Google Scholar
• Frenkel D Smit B 1996 Understanding Molecular Simulation Academic Press New York
   Google Scholar
• McGrother , SC and Gubbins , KE . 1999 . Constant pressure Gibbs ensemble Monte Carlo simulations of adsorption into narrow pores . Mol. Phys. , 97 : 955
   Web of Science ®Google Scholar
• Gelb , LV , Gubbins , KE , Radhakrishnan , R and Sliwinska-Bartkowiak , M . 1999 . Phase separation in confined system . Rep. Prog. Phys. , 62 : 1573
   Web of Science ®Google Scholar
• Tan , Z and Gubbins , KE . 1990 . Adsorption in carbon micropores at supercritical temperatures . J. Phys. Chem. , 94 : 6061
   Web of Science ®Google Scholar
• Matranga , KR , Myers , AL and Glandt , ED . 1991 . Storage of natural gas by adsorption on activated carbon . Chem. Eng. Sci. , 47 : 1569
   Google Scholar
• Cracknell , RF , Gordon , P and Gubbins , KE . 1993 . Influence of pore geometry on the design of microporous materials for methane storage . J. Phys. Chem. , 97 : 494
   Web of Science ®Google Scholar
• Martin , MG and Siepmann , JI . 1998 . Transferable potentials for phase equilibria. 1. United-atom description of n-alkanes . J. Phys. Chem. B , 102 : 2569
   Web of Science ®Google Scholar
• Turner , CH , Pikunic , J and Gubbins , KE . 2001 . Influence of chemical and physical surface heterogeneity on chemical reaction equilibria in carbon micropores . Mol. Phys. , 99 : 1991
   Web of Science ®Google Scholar
• Reid RC Prausnitz JM Polling BE 1988 The Properties of Gases & Liquids 4th Ed., McGraw-Hill Singapore
   Google Scholar
• Steele WA 1974 The Interaction of Gases with Solid Surfaces Pergamon Oxford
   Google Scholar
• Yang RT 1997 Gas Separation by Adsorption Processes Imperial College Press London
   Google Scholar
• Ruthven DM 1984 Principles of Adsorption & Adsorption Processes John Wiley New York
   Google Scholar
• Snurr , RQ , Bell , AT and Theodorou , DN . 1993 . Prediction of adsorption of aromatic hydrocarbons in silicalite from grand canonical Monte Carlo simulations with biased insertions . J. Phys. Chem. , 97 : 13742
   Web of Science ®Google Scholar
• Smit , B . 1995 . Grand canonical Monte Carlo simulations of chain molecules: adsorption isotherms of alkanes in zeolites . Mol. Phys. , 85 : 153
   Web of Science ®Google Scholar
• Macedonia , MD and Maggin , EJ . 1999 . A biased grand canonical Monte Carlo method for simulating adsorption using all-atom and branched united atom models . Mol. Phys. , 96 : 1375
   Web of Science ®Google Scholar