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Original Articles

Wang–Landau configurational bias Monte Carlo simulations: vapour–liquid equilibria of alkenes

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Pages 653-658 | Received 14 Mar 2012, Accepted 14 May 2012, Published online: 04 Jul 2012

References

  • Panagiotopoulos , A.Z. 1987 . Direct determination of phase coexistence properties of fluids by Monte Carlo simulation in a new ensemble . Mol. Phys. , 61 : 813 – 826 .
  • Panagiotopoulos , A.Z. 2000 . Monte Carlo methods for phase equilibria of fluids . J. Phys. Condens. Matter , 12 : R25 – R52 .
  • Shell , M.S. , Debenedetti , P.G. and Panagiotopoulos , A.Z. 2002 . Generalization of the Wang–Landau method for off-lattice simulations . Phys. Rev. E , 66 : 056703
  • Shell , M.S. , Debenedetti , P.G. and Panagiotopoulos , A.Z. 2003 . An improved Monte Carlo method for direct calculation of the density of states . J. Chem. Phys. , 119 : 9406 – 9411 .
  • de Pablo , J.J. , Yan , Q. and Faller , R. 2002 . Density-of-states Monte Carlo method for simulation of fluids . J. Chem. Phys. , 116 : 8745 – 8749 .
  • Gazenmuller , G. and Camp , P.J. 2007 . Applications of Wang–Landau sampling to determine phase equilibria in complex fluids . J. Chem. Phys. , 127 : 154504
  • Desgranges , C. and Delhommelle , J. 2009 . Phase equilibria of molecular fluids via hybrid Monte Carlo Wang–Landau simulations: Applications to benzene and n-alkanes . J. Chem. Phys. , 130 : 244109
  • Wang , F.G. and Landau , D.P. 2001 . Determining the density of states for classical statistical models: A random walk algorithm to produce a flat histogram . Phys. Rev. E , 64 : 056101
  • Wang , F.G. and Landau , D.P. 2001 . Efficient multiple range random walk algorithm to calculate density of states . Phys. Rev. Lett. , 86 : 2050 – 2053 .
  • Aleksandrov , T. , Desgranges , C. and Delhommelle , J. 2010 . Vapor–liquid equilibria of copper using hybrid Monte Carlo Wang–Landau simulations . Fluid Phase Equilib. , 287 : 79 – 83 .
  • Desgranges , C. , Kastl , E.A. , Aleksandrov , T. and Delhommelle , J. 2010 . Optimization of multiple time step hybrid Monte Carlo Wang–Landau simulations in the isobaric–isothermal ensemble for the determination of phase equilibria . Mol. Simul. , 36 : 544 – 551 .
  • Desgranges , C. , Hicks , J.M. , Magness , A. and Delhommelle , J. 2010 . Phase equilibria of polyaromatic hydrocarbons by hybrid Monte Carlo Wang–Landau simulations . Mol. Phys. , 108 : 151 – 158 .
  • Desgranges , C. , Ngale , K.N. and Delhommelle , J. 2012 . Prediction of critical properties for naphthacene, triphenylene and chrysene by Wang–Landau simulations . Fluid Phase Equilib. , 322–323 : 92 – 96 .
  • Siepmann , J. and Frenkel , D. 1992 . Configurational-bias Monte Carlo: A new sampling scheme for flexible chains . Mol. Phys. , 75 : 59 – 70 .
  • Frenkel , D. and Smit , B. 2002 . Understanding Molecular Simulations , San Diego, CA : Academic Press, Elsevier .
  • Nath , S.K. and dePablo , J.J. 2000 . Simulation of vapour–liquid equilibria for branched alkanes . Mol. Phys. , 98 : 231 – 238 .
  • Nath , S.K. , Escobedo , F.A. and dePablo , J.J. 1998 . On the simulation of vapor–liquid equilibria for alkanes . J. Chem. Phys. , 108 : 9905 – 9911 .
  • Nath , S.K. , Escobedo , F.A. and de Pablo , J.J. 2001 . A new united atom force field for α-olefins . J. Chem. Phys. , 114 : 3612 – 3616 .
  • Smit , B. , Karaborni , S. and Siepmann , J.I. 1995 . Computer simulations of vapor–liquid phase equilibria of n-alkanes . J. Chem. Phys. , 102 : 2126 – 2140 .
  • Errington , J.R. and Panagiotopoulos , A.Z. 1999 . A new intermolecular potential model for the n-alkane homologous series . J. Phys. Chem. B , 103 : 6314 – 6322 .
  • 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 – 2577 .
  • Delhommelle , J. , Boutin , A. , Tavitian , B.A. , Mackie , A.D. and Fuchs , A.H. 1999 . Vapour–liquid coexistence curves of the united-atom and anisotropic united-atom force fields for alkane mixtures . Mol. Phys. , 96 : 1517 – 1524 .
  • Delhommelle , J. , Tschirwitz , C. , Granucci , G. , Millie , P. , Pattou , D. and Fuchs , A.H. 2000 . Derivation of an optimized potential for phase equilibria (OPPE) for sulfides and thiols . J. Phys. Chem. B , 104 : 4745 – 4753 .
  • Delhommelle , J. , Millie , P. and Fuchs , A.H. 2000 . On the role of the definition of potential models in Gibbs ensemble phase equilibria simulations of the H2S–pentane mixture . Mol. Phys. , 98 : 1895 – 1905 .
  • Ungerer , P. , Beauvais , C. , Delhommelle , J. , Boutin , A. , Rousseau , B. and Fuchs , A.H. 2000 . Optimization of the anisotropic united atoms intermolecular potential for n-alkanes . J. Chem. Phys. , 112 : 5499 – 5510 .
  • 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 descripton of primary, secondary, and tertiary alcohols . J. Phys. Chem. B , 105 : 3093 – 3104 .
  • 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 – 17605 .
  • 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 – 4517 .
  • Cui , S.T. , Cummings , P.T. and Cochran , H.D. 1997 . Configurational bias Gibbs ensemble Monte Carlo simulation of vapor–liquid equilibria of linear and short-branched alkanes . Fluid Phase Equilib. , 141 : 45 – 61 .
  • Zhuravlev , N.D. and Siepmann , J.I. 1997 . Exploration of the vapour–liquid phase equilibria and critical points of triacontane isomers . Fluid Phase Equilib. , 134 : 55 – 61 .
  • Neubauer , B. , Delhommelle , J. , Boutin , A. , Tavitian , B. and Fuchs , A.H. 1999 . Monte Carlo simulations os squalane in the Gibbs ensemble . Fluid Phase Equilib. , 155 : 167 – 176 .
  • Zhuravlev , N.D. , Martin , M.G. and Siepmann , J.I. 2002 . Vapor–liquid phase equilibria of triacontane isomers: Deviations from the principle of corresponding states . Fluid Phase Equilib. , 202 : 307 – 324 .
  • Allen , M.P. and Tildesley , D.J. 1987 . Computer Simulation of Liquids , Oxford : Clarendon .
  • Delhommelle , J. and Millie , P. 2001 . Inadequacy of the Lorentz–Berthelot combining rules for accurate predictions of equilibrium properties by molecular simulation . Mol. Phys. , 99 : 619 – 625 .
  • Macedonia , M.D. and Maginn , E.J. 1999 . A biased grand canonical Monte Carlo method for simulating adsorption using all-atom and branched united atom models . Mol. Phys. , 96 : 1375 – 1390 .
  • Singh , J.K. and Errington , J.R. 2006 . Calculation of phase coexistence properties and surface tensions of n-alkanes with grand-canonical transition-matrix Monte Carlo simulation and finite-size scaling . J. Phys. Chem. B , 110 : 1369 – 1376 .
  • Paluch , A.S. , Shen , V.K. and Errington , J.R. 2008 . Comparing the use of Gibbs ensemble and grand-canonical transition-matrix Monte Carlo methods to determine phase equilibria . Ind. Eng. Chem. Res. , 47 : 4533 – 4541 .
  • Rowlinson , J.S. and Swinton , F.L. 1982 . Liquids and Liquid Mixtures , London : Butterworths .
  • Vargaftik , N.B. , Vinoradov , Y.K. and Yargin , V.S. 1996 . Handbook of Physical Properties of Liquids and Gases , New York : Begell House .

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