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Molecular Simulation Volume 38, 2012 - Issue 8-9: New Developments in Molecular Simulation
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Original Articles

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

K. Ndumbe Ngale Department of Chemistry, University of North Dakota, 151, Cornell Street Stop 9024, Grand Forks, ND, 58202, USA
,
C. Desgranges Department of Chemistry, University of North Dakota, 151, Cornell Street Stop 9024, Grand Forks, ND, 58202, USA
&
J. Delhommelle Department of Chemistry, University of North Dakota, 151, Cornell Street Stop 9024, Grand Forks, ND, 58202, USACorrespondence[email protected]
Pages 653-658 | Received 14 Mar 2012, Accepted 14 May 2012, Published online: 04 Jul 2012

Citations (20)

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Read on this site (4)

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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Hong Li, Ji Zhang, Dongyang Li, Xingang Li & Xin Gao. (2017) Monte Carlo simulations of vapour–liquid phase equilibrium and microstructure for the system containing azeotropes. Molecular Simulation 43:13-16, pages 1125-1133.
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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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Articles from other publishers (16)

Caroline Desgranges & Jerome Delhommelle. (2021) Towards a machine learned thermodynamics: exploration of free energy landscapes in molecular fluids, biological systems and for gas storage and separation in metal–organic frameworks. Molecular Systems Design & Engineering 6:1, pages 52-65.
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Simon Stephan, Monika Thol, Jadran Vrabec & Hans Hasse. (2019) Thermophysical Properties of the Lennard-Jones Fluid: Database and Data Assessment. Journal of Chemical Information and Modeling 59:10, pages 4248-4265.
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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. (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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Tamaghna Chakraborti & Jhumpa Adhikari. (2017) Phase Equilibria and Critical Point Predictions of Mixtures of Molecular Fluids Using Grand Canonical Transition Matrix Monte Carlo. Industrial & Engineering Chemistry Research 56:22, pages 6520-6534.
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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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Katie A. Maerzke, Lili Gai, Peter T. Cummings & Clare McCabe. (2012) Incorporating configurational-bias Monte Carlo into the Wang-Landau algorithm for continuous molecular systems. The Journal of Chemical Physics 137:20.
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