Optimisation of multiple time-step hybrid Monte Carlo Wang–Landau simulations in the isobaric–isothermal ensemble for the determination of phase equilibria

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 – 816 .
   Web of Science ®Google Scholar
• Bhatt , D. , Jasper , A.W. , Schultz , N.E. , Siepmann , J.I. and Truhlar , D.G. 2006 . Critical properties of aluminum . J. Am. Chem. Soc. , 128 : 4224 – 4225 .
   PubMed Web of Science ®Google Scholar
• Harris , J.G. and Yung , K.H. 1995 . Carbon dioxide's liquid–vapor coexistence curve and critical properties as predicted by a simple molecular model . J. Phys. Chem. , 99 : 12021 – 12024 .
   Web of Science ®Google Scholar
• Kristof , T. and Liszi , J. 1997 . Effective intermolecular potential for fluid hydrogen sulfide . J. Phys. Chem. B , 101 : 5480 – 5483 .
   Web of Science ®Google Scholar
• Delhommelle , J. , Boutin , A. and Fuchs , A.H. 1999 . Molecular simulation of vapour–liquid coexistence curves for hydrogen sulfide–alkane and carbon dioxide–alkane mixtures . Mol. Simul. , 22 : 351 – 368 .
   Web of Science ®Google Scholar
• 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 .
   Web of Science ®Google Scholar
• Kamath , G. , Lubna , N. and Potoff , J.J. 2005 . Effect of partial charge parametrization on the fluid phase behavior of hydrogen sulfide . J. Chem. Phys. , 123 124505
   Google Scholar
• Nath , S.K. and de Pablo , J.J. 2000 . Simulation of vapour–liquid equilibria for branched alkanes . Mol. Phys. , 98 : 231 – 238 .
   Web of Science ®Google Scholar
• Nath , S.K. , Escobedo , F.A. and de Pablo , J.J. 1998 . On the simulation of vapor–liquid equilibria for alkanes . J. Chem. Phys. , 108 : 9905 – 9907 .
   Web of Science ®Google Scholar
• 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 .
   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 – 2577 .
   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 – 3104 .
   Web of Science ®Google Scholar
• Toxvaerd , S. 1997 . Equation of state of alkanes II . J. Chem. Phys. , 107 : 5197 – 5204 .
   Web of Science ®Google Scholar
• 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 .
   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 – 17605 .
   Web of Science ®Google Scholar
• 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 .
   Web of Science ®Google Scholar
• Mezei , M. 1980 . A cavity-biased (T, V, mu) Monte Carlo method for computer simulation of fluids . Mol. Phys. , 40 : 901 – 906 .
   Web of Science ®Google Scholar
• Siepmann , J. and Frenkel , D. 1992 . Configurational-bias Monte Carlo – A new sampling scheme for flexible chains . Mol. Phys. , 75 : 59 – 70 .
   Web of Science ®Google Scholar
• 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 .
   Web of Science ®Google Scholar
• 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 .
   Web of Science ®Google Scholar
• Neubauer , B. , Delhommelle , J. , Boutin , A. , Tavitian , B. and Fuchs , A.H. 1999 . Monte Carlo simulations of squalane in the Gibbs ensemble . Fluid Phase Equilib. , 155 : 167 – 176 .
   Web of Science ®Google Scholar
• 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 .
   Web of Science ®Google Scholar
• 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 .
   Web of Science ®Google Scholar
• 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 .
   PubMed Web of Science ®Google Scholar
• 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 .
   Web of Science ®Google Scholar
• 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
   Google Scholar
• 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 .
   PubMed Web of Science ®Google Scholar
• Wilding , N.A. 2001 . Computer simulation of fluid phase transitions . Am. J. Phys. , 69 : 1147 – 1161 .
   Web of Science ®Google Scholar
• 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
   Google Scholar
• 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 .
   Web of Science ®Google Scholar
• de Pablo , J.J. , Yan , Q. and Faller , R. 2002 . Density-of-states Monte Carlo method for simulation of fluids . J. Chem. Phys. , 116 : 8649 – 8659 .
   Web of Science ®Google Scholar
• 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
   Google Scholar
• Ganzenmuller , G. and Camp , P.J. 2007 . Applications of Wang–Landau sampling to determine phase equilibria in complex fluids . J. Chem. Phys. , 127 154504
   Google Scholar
• 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 .
   Web of Science ®Google Scholar
• 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 .
   Web of Science ®Google Scholar
• Desgranges , C. and Delhommelle , J. 2007 . Molecular insight into the pathway to crystallization of aluminum . J. Am. Chem. Soc. , 129 : 7012 – 7013 .
   PubMed Web of Science ®Google Scholar
• Desgranges , C. and Delhommelle , J. 2007 . Molecular simulation of the crystallization of aluminum from the supercooled liquid . J. Chem. Phys , 127 144509
   Google Scholar
• Desgranges , C. and Delhommelle , J. 2007 . Polymorph selection during the crystallization of softly-repulsive spheres: The inverse power law potential . J. Phys. Chem. B , 111 : 12257 – 12262 .
   PubMed Web of Science ®Google Scholar
• Desgranges , C. and Delhommelle , J. 2008 . Crystallization mechanisms for xenon at high pressure and high temperature . Phys. Rev. B , 77 054201
   Google Scholar
• Desgranges , C. and Delhommelle , J. 2009 . Molecular simulation of the nucleation and growth of gold nanoparticles . J. Phys. Chem. C , 113 : 3607 – 3611 .
   Web of Science ®Google Scholar
• Duane , S. , Kennedy , A.D. , Pendleton , B.J. and Roweth , D. 1987 . Hybrid Monte Carlo . Phys. Lett. B , 195 : 216 – 222 .
   Web of Science ®Google Scholar
• Mehlig , B. , Heerman , D.W. and Forrest , B.M. 1992 . Hybrid Monte Carlo method for condensed-matter systems . Phys. Rev. B , 45 : 679 – 685 .
   PubMed Web of Science ®Google Scholar
• Martyna , G.J. , Tuckerman , M.E. , Tobias , D.J. and Klein , M.L. 1996 . Explicit reversible integrators for extended systems dynamics . Mol. Phys. , 87 : 1117 – 1157 .
   Web of Science ®Google Scholar
• Rowlinson , J.S. and Swinton , F.L. 1982 . Liquids and Liquid Mixtures , London : Butterworths .
   Google Scholar
• 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 .
   Web of Science ®Google Scholar
• Allen , M.P. and Tildesley , D.J. 1987 . Computer Simulation of Liquids , Oxford : Clarendon .
   Google Scholar
• 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 .
   Web of Science ®Google Scholar
• Vargaftik , N.B. , Vinoradov , Y.K. and Yargin , V.S. 1996 . Handbook of Physical Properties of Liquids and Gases , New York : Begell House .
   Google Scholar