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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 96, 1999 - Issue 10
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Original Articles

Vapour-liquid coexistence curves of the united-atom and anisotropic united-atom force fields for alkane mixtures

JÉRÔME DELHOMMELLE Laboratoire de Chimie-Physique des Matériaux Amorphes, Department of Physical Chemistry, Bâtiment 490, 91405, Orsay, France
,
ANNE BOUTIN Laboratoire de Chimie-Physique des Matériaux Amorphes, Department of Physical Chemistry, Bâtiment 490, 91405, Orsay, France
,
BERNARD TAVITIAN Department of Applied Chemistry and Physical Chemistry, Institut Français du Pétrole, 1 et 4 Avenue de Bois Préau, BP 311, 92506, Rueil-Malmaison, Cedex, France
,
ALLAN D. MACKIE Department d'Enginyeria Quimica, Escola Tecnica Superior d'Enginyeria Quimica, Universitat Rovira i Virgili, Carretera de Salou, s/n, 43006, Tarragona, Spain
&
ALAIN H. FUCHS Laboratoire de Chimie-Physique des Matériaux Amorphes, Department of Physical Chemistry, Bâtiment 490, 91405, Orsay, France
Pages 1517-1524 | Received 21 Aug 1998, Accepted 11 Dec 1998, Published online: 01 Sep 2009

Citations (29)

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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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C. Desgranges, J.M. Hicks, A. Magness & J. Delhommelle. (2010) Phase equilibria of polyaromatic hydrocarbons by hybrid Monte Carlo Wang–Landau simulations. Molecular Physics 108:2, pages 151-158.
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Jayant K. Singh. (2009) Surface tension and vapour–liquid phase coexistence of variable-range hard-core attractive Yukawa fluids. Molecular Simulation 35:10-11, pages 880-887.
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P. UNGERER, A. BOUTIN & A.H. FUCHS. (2001) Direct calculation of bubble points for alkane mixtures by molecular simulation. Molecular Physics 99:17, pages 1423-1434.
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Florent Goujon, Patrice Malfreyt, Anne Boutin & AlainH. Fuchs. (2001) Vapour-Liquid Phase Equilibria of n-alkanes by Direct Monte Carlo Simulations. Molecular Simulation 27:2, pages 99-114.
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JÉRÔME DELHOMMELLE & PHILIPPE MILLIÉ. (2001) Inadequacy of the Lorentz-Berthelot combining rules for accurate predictions of equilibrium properties by molecular simulation. Molecular Physics 99:8, pages 619-625.
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JÉRÔME DELHOMMELLE, PHILIPPE MILLIÉ & ALAINH. FUCHS. (2000) On the role of the definition of potential models in Gibbs ensemble phase equilibria simulations of the H2S-pentane mixture. Molecular Physics 98:22, pages 1895-1905.
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J. DELHOMMELLE, G. GRANUCCI, V. BRENNER, P. MILLIÉ, A. BOUTIN & A.H. FUCHS. (1999) A new method for deriving atomic charges and dipoles for n, -alkanes: investigation of transferability and geometry dependence. Molecular Physics 97:10, pages 1117-1128.
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B. NEUBAUER, A. BOUTIN, B. TAVITIAN & A.H. FUCHS. (1999) Gibbs ensemble simulations of vapour—liquid phase equilibria of cyclic alkanes. Molecular Physics 97:6, pages 769-776.
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Articles from other publishers (18)

Rui-Qi Wu, Ying-Chun Guo & Bing-Bing Wang. (2019) Determination of the symmetry of the highest occupied molecular orbitals of SF<sub>6</sub>. Acta Physica Sinica 68:8, pages 080201.
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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, 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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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) 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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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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T. Aleksandrov, C. Desgranges & J. Delhommelle. (2010) Vapor–liquid equilibria of copper using hybrid Monte Carlo Wang—Landau simulations. Fluid Phase Equilibria 287:2, pages 79-83.
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Jean-Marc Bomont, Jérôme Delhommelle & Jean-Louis Bretonnet. (2007) Structure and thermodynamics of the expanded liquid mercury by Monte Carlo simulation: a first attempt. Journal of Non-Crystalline Solids 353:32-40, pages 3454-3458.
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Philippe Ungerer, Carlos Nieto-Draghi, Bernard Rousseau, Göktug Ahunbay & Véronique Lachet. (2007) Molecular simulation of the thermophysical properties of fluids: From understanding toward quantitative predictions. Journal of Molecular Liquids 134:1-3, pages 71-89.
Crossref
Igor V. Vorobyov, Victor M. Anisimov & Alexander D. MacKerell. (2005) Polarizable Empirical Force Field for Alkanes Based on the Classical Drude Oscillator Model. The Journal of Physical Chemistry B 109:40, pages 18988-18999.
Crossref
Athanassios Panagiotopoulos. 2004. Simulation Methods for Polymers. Simulation Methods for Polymers.
Ioannis G. Economou. 2004. Computer Aided Property Estimation for Process and Product Design. Computer Aided Property Estimation for Process and Product Design 279 307 .
Donghai Mei & John P. O'Connell. (2002) Molecular Dynamics Simulations of Model Perhydrogenated and Perfluorinated Alkyl Chains, Droplets, and Micelles. Langmuir 18:23, pages 9067-9079.
Crossref
B. E. Eichinger & Rajesh Khare. 2002. Encyclopedia of Polymer Science and Technology. Encyclopedia of Polymer Science and Technology.
Josep C. Pàmies & Lourdes F. Vega. (2001) Vapor−Liquid Equilibria and Critical Behavior of Heavy n -Alkanes Using Transferable Parameters from the Soft-SAFT Equation of State . Industrial & Engineering Chemistry Research 40:11, pages 2532-2543.
Crossref
JÉrÔme Delhommelle, Philippe MilliÉ, Alain. (2000) On the role of the definition of potential models in Gibbs ensemble phase equilibria simulations of the H 2 S-pentane mixture. Molecular Physics 98:22, pages 1895-1905.
Crossref
J. Delhommelle, C. Tschirwitz, P. Ungerer, G. Granucci, P. Millié, D. Pattou & A. H. Fuchs. (2000) Derivation of an Optimized Potential Model for Phase Equilibria (OPPE) for Sulfides and Thiols. The Journal of Physical Chemistry B 104:19, pages 4745-4753.
Crossref

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