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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 108, 2010 - Issue 2
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Research Articles

Phase equilibria of polyaromatic hydrocarbons by hybrid Monte Carlo Wang–Landau simulations

C. Desgranges Department of Chemistry, University of North Dakota, 151 Cornell Street Stop 9024, Grand Forks, North Dakota 58202, USA
,
J.M. Hicks Department of Chemistry, University of North Dakota, 151 Cornell Street Stop 9024, Grand Forks, North Dakota 58202, USA
,
A. Magness Department of Physics and Astrophysics, University of North Dakota, 101 Cornell Street Stop 7129, Grand Forks, North Dakota 58202, USA
&
J. Delhommelle Department of Chemistry, University of North Dakota, 151 Cornell Street Stop 9024, Grand Forks, North Dakota 58202, USA; Department of Physics and Astrophysics, University of North Dakota, 101 Cornell Street Stop 7129, Grand Forks, North Dakota 58202, USACorrespondence[email protected]
Pages 151-158 | Received 13 Oct 2009, Accepted 08 Dec 2009, Published online: 22 Jan 2010

Citations (28)

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Read on this site (6)

I. Nezbeda. (2019) Vapour–liquid equilibria from molecular simulations: some issues affecting reliability and reproducibility. Molecular Physics 117:20, pages 2814-2821.
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E. Hicks, C. Desgranges & J. Delhommelle. (2014) Adsorption and diffusion of the antiparkinsonian drug amantadine in carbon nanotubes. Molecular Simulation 40:7-9, pages 656-663.
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A.R.V. Koenig, C. Desgranges & J. Delhommelle. (2014) Adsorption of hydrogen in covalent organic frameworks using expanded Wang–Landau simulations. Molecular Simulation 40:1-3, pages 71-79.
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T. Aleksandrov, C. Desgranges & J. Delhommelle. (2012) Numerical estimate for boiling points via Wang–Landau simulations. Molecular Simulation 38:14-15, pages 1265-1270.
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K. Ndumbe Ngale, C. Desgranges & J. Delhommelle. (2012) Wang–Landau configurational bias Monte Carlo simulations: vapour–liquid equilibria of alkenes. Molecular Simulation 38:8-9, pages 653-658.
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C. Desgranges, E.A. Kastl, T. Aleksandrov & J. Delhommelle. (2010) Optimisation of multiple time-step hybrid Monte Carlo Wang–Landau simulations in the isobaric–isothermal ensemble for the determination of phase equilibria. Molecular Simulation 36:7-8, pages 544-551.
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Articles from other publishers (22)

Caroline Desgranges & Jerome Delhommelle. (2019) Ensemble Learning of Partition Functions for the Prediction of Thermodynamic Properties of Adsorption in Metal–Organic and Covalent Organic Frameworks. The Journal of Physical Chemistry C 124:3, pages 1907-1917.
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Steven D. Groven, C. Desgranges & J. Delhommelle. (2019) Prediction of the boiling and critical points of polycyclic aromatic hydrocarbons via Wang-Landau simulations and machine learning. Fluid Phase Equilibria 484, pages 225-231.
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Caroline Desgranges & Jerome Delhommelle. (2018) Prediction of the phase equilibria for island-type asphaltenes via HMC-WL simulations. The Journal of Chemical Physics 149:7.
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Caroline Desgranges & Jerome Delhommelle. (2018) Modeling antigen-antibody nanoparticle bioconjugates and their polymorphs. The Journal of Chemical Physics 148:12.
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Jiarong Sang, Junsu Jin & Jianguo Mi. (2018) Solubility prediction of naphthalene in carbon dioxide from crystal microstructure. The Journal of Chemical Physics 148:9.
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Caroline Desgranges & Jerome Delhommelle. (2017) Coarse-Grained Model and Boiling Point Prediction for Asphaltene Model Compounds via HMC-WL Simulations. Energy & Fuels 31:10, pages 10699-10705.
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C Desgranges, P W Anderson & J Delhommelle. (2017) Classical and quantum many-body effects on the critical properties and thermodynamic regularities of silicon. Journal of Physics: Condensed Matter 29:4, pages 045401.
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Caroline Desgranges & Jerome Delhommelle. (2016) Evaluation of the grand-canonical partition function using expanded Wang-Landau simulations. V. Impact of an electric field on the thermodynamic properties and ideality contours of water. The Journal of Chemical Physics 145:18.
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Caroline Desgranges, Landon Huber & Jerome Delhommelle. (2016) Impact of Friedel oscillations on vapor-liquid equilibria and supercritical properties in two and three dimensions. Physical Review E 94:1.
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Caroline Desgranges, Leanna Widhalm & Jerome Delhommelle. (2016) Scaling Laws and Critical Properties for fcc and hcp Metals. The Journal of Physical Chemistry B 120:23, pages 5255-5261.
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Caroline Desgranges & Jerome Delhommelle. (2016) Evaluation of the grand-canonical partition function using expanded Wang-Landau simulations. IV. Performance of many-body force fields and tight-binding schemes for the fluid phases of silicon. The Journal of Chemical Physics 144:12.
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Caroline Desgranges & Jerome Delhommelle. (2015) Many-Body Effects on the Thermodynamics of Fluids, Mixtures, and Nanoconfined Fluids. Journal of Chemical Theory and Computation 11:11, pages 5401-5414.
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A.N. Owen, C. Desgranges & J. Delhommelle. (2015) A new force field for H2S and its binary and ternary mixtures with CO2 and CH4. Fluid Phase Equilibria 402, pages 69-77.
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Caroline Desgranges & Jerome Delhommelle. (2014) Thermodynamics of Phase Coexistence and Metal–Nonmetal Transition in Mercury: Assessment of Effective Potentials via Expanded Wang–Landau Simulations. The Journal of Physical Chemistry B 118:11, pages 3175-3182.
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Caroline Desgranges & Jerome Delhommelle. (2014) Evaluation of the grand-canonical partition function using expanded Wang-Landau simulations. III. Impact of combining rules on mixtures properties. The Journal of Chemical Physics 140:10.
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Katie A Maerzke, Lili Gai, Peter T Cummings & Clare McCabe. (2014) Simulating Phase Equilibria using Wang-Landau-Transition Matrix Monte Carlo. Journal of Physics: Conference Series 487, pages 012002.
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Kaustubh S. Rane, Sabharish Murali & Jeffrey R. Errington. (2013) Monte Carlo Simulation Methods for Computing Liquid–Vapor Saturation Properties of Model Systems. Journal of Chemical Theory and Computation 9:6, pages 2552-2566.
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Jason M. Hicks, Caroline Desgranges & Jerome Delhommelle. (2012) Characterization and Comparison of the Performance of IRMOF-1, IRMOF-8, and IRMOF-10 for CO 2 Adsorption in the Subcritical and Supercritical Regimes . The Journal of Physical Chemistry C 116:43, pages 22938-22946.
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Caroline Desgranges & Jerome Delhommelle. (2012) Evaluation of the grand-canonical partition function using expanded Wang-Landau simulations. II. Adsorption of atomic and molecular fluids in a porous material. The Journal of Chemical Physics 136:18.
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Caroline Desgranges & Jerome Delhommelle. (2012) Evaluation of the grand-canonical partition function using expanded Wang-Landau simulations. I. Thermodynamic properties in the bulk and at the liquid-vapor phase boundary. The Journal of Chemical Physics 136:18.
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C. Desgranges, K. Ndumbe Ngale & J. Delhommelle. (2012) Prediction of critical properties for Naphthacene, Triphenylene and Chrysene by Wang–Landau simulations. Fluid Phase Equilibria 322-323, pages 92-96.
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Benoit Creton, Theodorus de Bruin, Véronique Lachet & Carlos Nieto-Draghi. (2010) Extension of a Charged Anisotropic United Atoms Model to Polycyclic Aromatic Compounds. The Journal of Physical Chemistry B 114:19, pages 6522-6530.
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