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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 100, 2002 - Issue 1
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Original Articles

Direct determination of phase coexistence properties of fluids by Monte Carlo simulation in a new ensemble

Pages 237-246 | Received 22 Dec 1986, Accepted 22 Jan 1987, Published online: 25 Nov 2009

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Michael Bley, Magali Duvail, Philippe Guilbaud, Christophe Penisson, Johannes Theisen, Jean-Christophe Gabriel & Jean-François Dufrêche. (2018) Molecular simulation of binary phase diagrams from the osmotic equilibrium method: vapour pressure and activity in water–ethanol mixtures. Molecular Physics 116:15-16, pages 2009-2021.
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Suren Moodley, Erik Johansson, Kim Bolton & Deresh Ramjugernath. (2012) Phase-dependent energy cross-parameters in a monatomic binary fluid system. Molecular Simulation 38:10, pages 838-849.
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M. Bahaa Khedr, S.M. Osman & M.S. Al Busaidi. (2009) New equation of state for double Yukawa potential with application to Lennard–Jones fluids. Physics and Chemistry of Liquids 47:3, pages 237-249.
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Jiaoyan Li, Qi Rao, Yidong Xia, Michael Hoepfner & Milind D. Deo. (2020) Confinement-Mediated Phase Behavior of Hydrocarbon Fluids: Insights from Monte Carlo Simulations. Langmuir 36:26, pages 7277-7288.
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Md. Sarwar Alam & Ji Hwan Jeong. (2020) Calculation of the thermodynamic properties of R448A and R449A in a saturation temperature range of 233.15 K to 343.15 K using molecular dynamics simulations. International Communications in Heat and Mass Transfer 116, pages 104717.
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Pradeep Kumar & Vincent F. Chevrier. (2020) Solubility of Nitrogen in Methane, Ethane, and Mixtures of Methane and Ethane at Titan-Like Conditions: A Molecular Dynamics Study. ACS Earth and Space Chemistry 4:2, pages 241-248.
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Md. Sarwar Alam & Ji Hwan Jeong. (2019) Thermodynamic properties and critical parameters of HFO-1123 and its binary blends with HFC-32 and HFC-134a using molecular simulations. International Journal of Refrigeration 104, pages 311-320.
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Natalie P. Schieber & Michael R. Shirts. (2019) Configurational mapping significantly increases the efficiency of solid-solid phase coexistence calculations via molecular dynamics: Determining the FCC-HCP coexistence line of Lennard-Jones particles. The Journal of Chemical Physics 150:16.
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Mona S. Minkara, Rebecca K. Lindsey, Robert H. Hembree, Connor L. Venteicher, Sumanth N. Jamadagni, David M. Eike, Ahmad F. Ghobadi, Peter H. Koenig & J. Ilja Siepmann. (2018) Probing Additive Loading in the Lamellar Phase of a Nonionic Surfactant: Gibbs Ensemble Monte Carlo Simulations Using the SDK Force Field. Langmuir 34:28, pages 8245-8254.
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Natalie P. Schieber, Eric C. Dybeck & Michael R. Shirts. (2018) Using reweighting and free energy surface interpolation to predict solid-solid phase diagrams. The Journal of Chemical Physics 148:14.
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Minhua Zhang, Lihang Chen, Huaming Yang & Jing Ma. (2018) Vapor Liquid Equilibria for Acetic Acid–Acetaldehyde–Crotonaldehyde System: Gibbs Ensemble Molecular Simulation for Pure Components and Binary Systems and NRTL Model Prediction for Ternary System. Industrial & Engineering Chemistry Research 57:6, pages 2353-2364.
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Bikai Jin, Ran Bi & Hadi Nasrabadi. (2017) Molecular simulation of the pore size distribution effect on phase behavior of methane confined in nanopores. Fluid Phase Equilibria 452, pages 94-102.
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Mathew M. Swisher & Nicolas G. Hadjiconstantinou. (2017) Determining the critical points and coexistence curve of multi-species equilibria using Gaussian Process Regression. Fluid Phase Equilibria 449, pages 197-206.
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T. Chokbunpiam, S. Fritzsche, C. Chmelik, J. Caro, W. Janke & S. Hannongbua. (2016) Gate Opening, Diffusion, and Adsorption of CO 2 and N 2 Mixtures in ZIF-8 . The Journal of Physical Chemistry C 120:41, pages 23458-23468.
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Bikai Jin & Hadi Nasrabadi. (2016) Phase behavior of multi-component hydrocarbon systems in nano-pores using gauge-GCMC molecular simulation. Fluid Phase Equilibria 425, pages 324-334.
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Bernardo Oyarzún, Thijs van Westen & Thijs J. H. Vlugt. (2015) Isotropic-nematic phase equilibria of hard-sphere chain fluids—Pure components and binary mixtures. The Journal of Chemical Physics 142:6.
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Behnaz Rahmani Didar & I. Yucel Akkutlu. (2015) Confinement Effects on Hydrocarbon Mixture Phase Behavior in Organic Nanopore. Confinement Effects on Hydrocarbon Mixture Phase Behavior in Organic Nanopore.
Aliasghar Sepehri, Troy D. Loeffler & Bin Chen. (2014) Improving the efficiency of configurational-bias Monte Carlo: A density-guided method for generating bending angle trials for linear and branched molecules. The Journal of Chemical Physics 141:7.
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Jerome Nilmeier & Matthew P. Jacobson. (2009) Monte Carlo Sampling with Hierarchical Move Sets: POSH Monte Carlo. Journal of Chemical Theory and Computation 5:8, pages 1968-1984.
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