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Original Articles

Molecular dynamics simulation of Henry's constant of argon, nitrogen, methane and oxygen in ethylene oxide

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Pages 11-16 | Received 01 Jan 2006, Published online: 20 Nov 2006

References

  • Battino , R. 1981 . Solubility Data Series , Oxford : Pergamon Press .
  • US-EPA, Pesticides: Topical & chemical fact sheets, ethylene oxide, Available online at: http://www.epa.gov/pesticides/factsheets/chemicals/etofactsheet.htm .
  • Olson , J.D. 1977 . Solubility of nitrogen, argon, methane and ethane in ethylene oxide . J. Chem. Eng. Data , 22 ( 3 ) : 326
  • Prausnitz , J.M. , Lichtenhaler , R.N. and Gomes de Azevedo , E. 1986 . Molecular Thermodynamics of Fluid-Phase Equilibria , 3 ed. , New Jersey, NJ : Prentice Hall .
  • Taylor , H.S. 1925 . A Treatise on Physical Chemistry , Vol. 1 , 237 New York, NY : van Nostrand .
  • Murad , S. and Gupta , S. 2000 . A simple molecular dynamics simulation for calculating Henry's constant and solubility of gases in liquids . Chem. Phys. Lett. , 319 ( 1,2 ) : 60
  • Panagiotopoulos , A.Z. 1987 . Direct determination of phase coexistence properties of fluids by Monte Carlo simulation in a new ensemble . Mol. Phys. , 61 ( 4 ) : 813
  • Powles , P.J.G. , Holtz , B. and Evans , W.A.B. 1994 . New method for determining the chemical potential for condensed matter at high density . J. Chem. Phys. , 101 ( 9 ) : 7804
  • Rowley , R.L. , Schuck , M.W. and Perry , J.C. 1995 . A direct method for determination of chemical potential with molecular dynamics simulations. Part 2. Mixtures . Mol. Phys. , 86 ( 1 ) : 125
  • Bryk , P. , Patrykiejew , A. , Pizio , O. and Sokolowski , S. 1997 . The chemical potential of Lennard–Jones associating fluids from osmotic Monte Carlo simulations . Mol. Phys. , 92 ( 6 ) : 949
  • Slusher , J.T. 1998 . Estimation of infinite dilution activity coefficients in aqueous mixtures via molecular simulation . Fluid Phase Equil. , 153 ( 1 ) : 45
  • Boulougouris , G.C. , Errington , J.R. , Economou , I.G. , Panagiotopoulos , A.Z. and Theodorou , D.N. 2000 . Molecular simulation of phase equilibria for water–n-butane and water–n-hexane mixtures . J. Phys. Chem. B , 104 : 4958
  • Parsonage , N.G. 1996 . Computation of the chemical potential in high density fluids by a Monte Carlo method . Mol. Phys. , 89 ( 4 ) : 1133
  • Kofke , D.A. and Cummings , P.T. 1997 . Quantitative comparison and optimization of methods for evaluating the chemical potential by molecular simulation . Mol. Phys. , 92 ( 6 ) : 973
  • Murad , S. and Powles , J.G. 1993 . A computer simulation of the classic experiment on osmosis and osmotic pressure . J. Chem. Phys. , 99 ( 9 ) : 7271
  • Murad , S. and Gupta , S. 2001 . Molecular dynamics simulation for Henry's constant of oxygen in benzene . Fluid Phase Equil. , 187 : 29
  • Wielopolski , P.A. and Smith , E.R. 1985 . Molecular dynamics studies of dielectric behavior and orientational correlations of liquid ethylene oxide (oxirane) . Mol. Phys. , 54 ( 2 ) : 467
  • J.D. Moore. Personal Comunication (2003); J.D. Moore, T.D. Francis, S. Enders, D.J. Frurip, J.D. Olson. Predicting the Henry's law constants of oxygen and other gases in ethylene oxide by molecular simulation. AIChE Annual Meeting, San Francisco, CA, November (2003).
  • Allen , M.P. and Tildesley , D.J. 1987 . Computer Simulation of Liquids , Oxford : Clarendon Press .
  • Vrabec , J. , Stoll , J. and Hasse , H. 2001 . A set of molecular models for symmetric quadrupolar fluids . J. Chem. Phys. B , 105 ( 48 ) : 12126

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