A molecular simulation approach to the study of adsorption of hydrogen cyanide and methyl ethyl ketone in silicalite, mordenite and zeolite beta structures

References

• http://www.spacelab.com/compound/c78933.htm
   Google Scholar
• Yen , S.H. , Jeng , F.T. and Tsai , J.H. 1997 . Adsorption of methyl ethyl ketone vapors on to zeolites . J. Environ. Sci. Health A , 32 ( 8 ) : 2087
   Web of Science ®Google Scholar
• Blocki , S.W. 1993 . Hydrophobic zeolite adsorbent: a proven advancement in solvent separation technology . Environ. Prog. , 12 : 226
   Google Scholar
• Monneyron , P. , Manero , M. and Foussard , J. 2003 . Measurement and modeling of single- and multicomponent adsorption equilibria of VOC on high-silica zeolites . Environ. Sci. Technol. , 37 : 2410
   PubMed Web of Science ®Google Scholar
• Pires , J. , Carvalho , A. , Veloso , P. and Carvalho , M.B.D. 2002 . Preparation of dealuminated faujasites for adsorption of volatile organic compounds . J. Mater. Chem. , 10 : 3100
   Google Scholar
• Uguina , M.A. , Sotelo , J.L. , Delgado , J.A. , Gomez , J.M. and Celemin , L.I. 2005 . Adsorption of methyl ethyl ketone and trichloroethylene from aqueous solutions on the silicalite fixed bed adsorbers . Sep. Purif. Technol. , 42 : 91
   Web of Science ®Google Scholar
• Meininghaus , C.K.W. and Prins , R. 2000 . Sorption of volatile organic compounds on hydrophobic zeolites . Microporous Mesoporous Mater. , 35–36 : 349
   Web of Science ®Google Scholar
• Kotdawala , R.R. , Kazantzis , N. and Thompson , R.W. Molecular simulation studies of adsorption of hazardous molecules in zeolite–X and activated carbons: the hydrogen cyanide and methyl ethyl ketone cases . J. Hazard. Mater. , (under review)
   Google Scholar
• Freeman , G.B. and Reucroft , P.J. 1979 . Adsorption of HCN and H2O vapor mixtures by activated and impregnated carbons . Carbon , 17 : 313
   Web of Science ®Google Scholar
• Reucroft , P.J. , Rao , P.B. and Freeman , G.B. 1983 . Binary vapor adsorption by activated carbon . Carbon , 21 : 171
   Web of Science ®Google Scholar
• Oliver , T.M. , Jugoslav , K. , Aleksandar , P. and Nikola , D. 2005 . Synthetic activated carbons for the removal of hydrogen cyanide from air . Chem. Eng. Process. , 44 : 1187
   Web of Science ®Google Scholar
• Ramachandran , C.E. , Chempath , S. , Broadbelt , L.J. and Snurr , R.Q. 2006 . Water adsorption in hydrophobic nanopores: Monte Carlo simulations of water in silicalite . Microporous Mesoporous Mater. , 90 : 293
   Web of Science ®Google Scholar
• Martin , M.G. and Siepmann , J.I. 1998 . Transferable potentials for phase equilibria. 1. United-atom description of n-alkanes . J. Phys. Chem. B , 102 : 2569
   Web of Science ®Google Scholar
• Martin , M.G. and Siepmann , J.I. 1999 . Novel configurational-bias Monte Carlo method for branched molecules. Transferable potentials for phase equilibria. 2. United-atom description of branched alkanes . J. Phys. Chem. B , 103 : 4508
   Web of Science ®Google Scholar
• Chen , B. , Potoff , J.J. and Siepmann , J.I. 2001 . Monte Carlo calculations for alcohols and their mixtures with alkanes. Transferable potentials for phase equilibria. 5. United-atom description of primary, secondary and tertiary alcohols . J. Phys. Chem. B , 105 : 3093
   Web of Science ®Google Scholar
• Stubbs , J.M. , Potoff , J.J. and Siepmann , J.I. 2004 . Transferable potentials for phase equilibria. 6. United-atom description for ethers, glycols, ketones and aldehydes . J. Phys. Chem. B , 108 : 17596
   Web of Science ®Google Scholar
• Jorgenson , W.L. and Briggs , J.M. 1988 . Monte Carlo simulations of liquid acetonitrile with a three-site model . Mol. Phys. , 63 : 547
   Web of Science ®Google Scholar
• Jorgenson , W.L. , Maxwell , D.S. and Tirado-Rives , J. 1996 . Development and testing of the OPLS all-atom force field on conformational energetics and properties of organic liquids . J. Am. Chem. Soc. , 118 : 11225
   Web of Science ®Google Scholar
• Beerdsen , E. , Dubbledum , D. , Smit , B. , Vlugt , T.J.H. and Calero , S. 2003 . Simulating the effect of Non-framework cations on the adsorption of alkanes in MFI-type zeolites . J. Phys. Chem. B , 107 : 12088
   Web of Science ®Google Scholar
• Yazaydin , A.O. and Thompson , R.W. 2006 . Molecular simulation of adsorption of MTBE in silicalite, mordenite, and zeolite beta . J. Phys. Chem. B , 110 : 14458
   PubMed Web of Science ®Google Scholar
• Allen , M.P. and Tildesley , D.J. 1989 . Computer Simulation of Liquids , Oxford : Clarendon Press .
   Google Scholar
• Artioli , G. , Lamberti , C. and Marra , G.L. 2000 . Neutron powder diffraction study of orthorhombic and monoclinic defective silicalite . Acta Crystallogr. B , 56 : 2
   PubMed Web of Science ®Google Scholar
• V. Gramlich, Ph.D. Thesis, ETH, Zürich, Switzerland (1971).
   Google Scholar
• Newsam , J.M. , Treacy , M.M.J. , Koetsier , W.T. and de Gruyter , C.B. 1998 . Structural characterization of zeolite beta . Proc. R. Soc. Lond. A Math. Phys. Eng. Sci. , 420 : 375
   Google Scholar
• Yazaydin , A.O. and Thompson , R.W. 2006 . Simulating the vapour–liquid equilibria of 1,4-dioxane . Mol. Simul. , 32 : 657
   Web of Science ®Google Scholar
• http://towhee.sourceforge.net
   Google Scholar
• Widom , B. 1963 . Some topics in the theory of fluids . J. Chem. Phys. , 39 : 2802
   Web of Science ®Google Scholar
• Panagiotopoulos , A.Z. 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 , A.Z. , Quirke , N. , Stapleton , M. and Tildesley , D.J. 1988 . Phase equilibria by simulation in the Gibbs ensemble. Alternative derivation, generalization, and application to mixture and membrane equilibria . Mol. Phys. , 63 : 527
   Web of Science ®Google Scholar