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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 89, 1996 - Issue 4
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Original Articles

Thermodynamic scaling Gibbs ensemble Monte Carlo: a new method for determination of phase coexistence properties of fluids

Pages 965-974 | Published online: 03 Dec 2010

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Read on this site (10)

Stephan Werth, Katrin Stöbener, Martin Horsch & Hans Hasse. (2017) Simultaneous description of bulk and interfacial properties of fluids by the Mie potential. Molecular Physics 115:9-12, pages 1017-1030.
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Ahmad Kadoura, Amgad Salama & Shuyu Sun. (2016) Speeding up Monte Carlo molecular simulation by a non-conservative early rejection scheme. Molecular Simulation 42:3, pages 229-241.
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Ahmad Kadoura, Amgad Salama & Shuyu Sun. (2014) A conservative and a hybrid early rejection schemes for accelerating Monte Carlo molecular simulation. Molecular Physics 112:19, pages 2575-2586.
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V. Ortiz , Y. M. López-Álvarez & G. E. López . (2005) Phase diagrams and capillarity condensation of methane confined in single- and multi-layer nanotubes. Molecular Physics 103:19, pages 2587-2592.
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M. B. Sweatman & N. Quirke. (2005) Modelling gas mixture adsorption in active carbons. Molecular Simulation 31:9, pages 667-681.
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TAMÁS KRISTÓF, JÁNOS LISZI & DEZSŐ BODA. (2002) The extrapolation of phase equilibrium curves of mixtures in the isobaric—isothermal Gibbs ensemble. Molecular Physics 100:21, pages 3429-3441.
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PETERT. CUMMINGS, GEORGE JACKSON & JOHNS. ROWLINSON. (2002) Keith E. Gubbins: A celebration of statistical mechanics. Molecular Physics 100:13, pages 2003-2016.
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DEZSÖ BODA, TAMÁS KRISTÓF, JÁNOS LISZI & ISTVÁN SZALAI. (2001) A new simulation method for the determination of phase equilibria in mixtures in the grand canonical ensemble. Molecular Physics 99:24, pages 2011-2022.
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J.J. POTOFF, J.R. ERRINGTON & A.Z. PANAGIOTOPOULOS. (1999) Molecular simulation of phase equilibria for mixtures of polar and non-polar components. Molecular Physics 97:10, pages 1073-1083.
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Articles from other publishers (39)

Richard J. Sadus. 2024. Molecular Simulation of Fluids. Molecular Simulation of Fluids 51 116 .
Richard J. Sadus. 2024. Molecular Simulation of Fluids. Molecular Simulation of Fluids 359 404 .
Liwen Zhang, Yuhong Yang, Kun Yin & Yun Liu. (2023) A review of GEMC method and its improved algorithms. Acta Geochimica 42:3, pages 409-434.
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Richard J. Sadus. (2020) Effect of the range of particle cohesion on the phase behavior and thermodynamic properties of fluids. The Journal of Chemical Physics 153:24.
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Richard J. Sadus. (2020) Combining intermolecular potentials for the prediction of fluid properties: Two-body and three-body interactions. The Journal of Chemical Physics 153:21.
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Richard J. Sadus. (2020) Vapor–liquid equilibria and cohesive r −4 interactions . The Journal of Chemical Physics 153:20.
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Richard A. Messerly, Mohammad Soroush Barhaghi, Jeffrey J. Potoff & Michael R. Shirts. (2019) Histogram-Free Reweighting with Grand Canonical Monte Carlo: Post-simulation Optimization of Non-bonded Potentials for Phase Equilibria. Journal of Chemical & Engineering Data 64:9, pages 3701-3717.
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I.M. Zerón, L.A. Padilla, F. Gámez, J. Torres-Arenas & A.L. Benavides. (2017) Discrete perturbation theory for Mie potentials. Journal of Molecular Liquids 229, pages 125-136.
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M. Fuentes-Herrera, J. A. Moreno-Razo, O. Guzmán, J. López-Lemus & B. Ibarra-Tandi. (2016) Separating the effects of repulsive and attractive forces on the phase diagram, interfacial, and critical properties of simple fluids. The Journal of Chemical Physics 144:21, pages 214502.
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Ahmad Kadoura, Adil Siripatana, Shuyu Sun, Omar Knio & Ibrahim Hoteit. (2016) Single-site Lennard-Jones models via polynomial chaos surrogates of Monte Carlo molecular simulation. The Journal of Chemical Physics 144:21, pages 214301.
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Thomas Stiegler & Richard J. Sadus. (2015) Molecular simulation of fluids with non-identical intermolecular potentials: Thermodynamic properties of 10-5 + 12-6 Mie potential binary mixtures. The Journal of Chemical Physics 142:8.
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Ahmad Kadoura, Amgad Salama & Shuyu Sun. (2015) Switching Between the NVT and NpT Ensembles Using the Reweighting and Reconstruction Scheme. Procedia Computer Science 51, pages 1259-1268.
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Ahmad Kadoura, Shuyu Sun & Amgad Salama. (2014) Accelerating Monte Carlo molecular simulations by reweighting and reconstructing Markov chains: Extrapolation of canonical ensemble averages and second derivatives to different temperature and density conditions. Journal of Computational Physics 270, pages 70-85.
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Jonas Mairhofer & Richard J. Sadus. (2013) Thermodynamic properties of supercritical n-m Lennard-Jones fluids and isochoric and isobaric heat capacity maxima and minima . The Journal of Chemical Physics 139:15.
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J Solana. 2013. Perturbation Theories for the Thermodynamic Properties of Fluids and Solids. Perturbation Theories for the Thermodynamic Properties of Fluids and Solids.
Shuyu Sun, Ahmad Kadoura & Amgad Salama. (2013) An Efficient Method of Reweighting and Reconstructing Monte Carlo Molecular Simulation Data for Extrapolation to Different Temperature and Density Conditions. Procedia Computer Science 18, pages 2147-2156.
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Richard J. Sadus. (2012) Molecular simulation of the phase behavior of fluids and fluid mixtures using the synthetic method. The Journal of Chemical Physics 137:5.
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J. M. G. Sousa, A. L. Ferreira & M. A. Barroso. (2012) Determination of the solid-fluid coexistence of the n − 6 Lennard-Jones system from free energy calculations . The Journal of Chemical Physics 136:17.
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Hui Wang & Xian-Ren Zhang. (2011) A thermodynamic scaling Monte Carlo method to determine the unlike pair interaction parameter. A thermodynamic scaling Monte Carlo method to determine the unlike pair interaction parameter.
Gabriela Guevara-Carrion, Hans Hasse & Jadran Vrabec. 2012. Multiscale Molecular Methods in Applied Chemistry. Multiscale Molecular Methods in Applied Chemistry 201 249 .
Georgios C. Boulougouris, Loukas D. Peristeras, Ioannis G. Economou & Doros N. Theodorou. (2010) Predicting fluid phase equilibrium via histogram reweighting with Gibbs ensemble Monte Carlo simulations. The Journal of Supercritical Fluids 55:2, pages 503-509.
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Alauddin Ahmed & Richard J. Sadus. (2009) Solid-liquid equilibria and triple points of n-6 Lennard-Jones fluids. The Journal of Chemical Physics 131:17.
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Hossein Eslami, Ali Dargahi & Hassan Behnejad. (2009) Molecular dynamics simulation of liquid–vapor phase equilibria in polar fluids. Chemical Physics Letters 473:1-3, pages 66-71.
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Pedro Orea, Yuri Reyes-Mercado & Yurko Duda. (2008) Some universal trends of the Mie( ) fluid thermodynamics . Physics Letters A 372:47, pages 7024-7027.
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BOAZ GALDINO DE OLIVEIRA & MÁRIO LUIZ ARAÚJO DE ALMEIDA VASCONCELLOS. (2011) ACIDITY AND BASICITY OF ALKOXIDES: ATTAINMENT OF HYDRATION CLUSTERS USING THE AGOA METHODOLOGY. Journal of Theoretical and Computational Chemistry 06:02, pages 399-412.
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M. Scott Shell & Athanassios Panagiotopoulos. 2007. Free Energy Calculations. Free Energy Calculations 353 387 .
Athanassios Panagiotopoulos. 2004. Simulation Methods for Polymers. Simulation Methods for Polymers.
Emeric Bourasseau, Mehalia Haboudou, Anne Boutin, Alain H. Fuchs & Philippe Ungerer. (2003) New optimization method for intermolecular potentials: Optimization of a new anisotropic united atoms potential for olefins: Prediction of equilibrium properties. The Journal of Chemical Physics 118:7, pages 3020-3034.
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Vanessa Ortiz, Johnny R. Maury-Evertsz & Gustavo E. López. (2003) Parallel tempering-cavity-bias algorithm in the Gibbs ensemble. Chemical Physics Letters 368:3-4, pages 452-457.
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Zhigang Zhang & Zhenhao Duan. (2002) Phase equilibria of the system methane–ethane from temperature scaling Gibbs Ensemble Monte Carlo simulation. Geochimica et Cosmochimica Acta 66:19, pages 3431-3439.
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Ulrich K. Deiters. (2001) Shape effects on the thermodynamic properties of dense fluid mixtures of enantiomers. Fluid Phase Equilibria 182:1-2, pages 17-26.
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Jürgen Stoll, Jadran Vrabec, Hans Hasse & Johann Fischer. (2001) Comprehensive study of the vapour–liquid equilibria of the pure two-centre Lennard–Jones plus pointquadrupole fluid. Fluid Phase Equilibria 179:1-2, pages 339-362.
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Reinhold Haberlandt, Siegfried Fritzsche & Horst-Ludger Vörtler. 2001. Handbook of Surfaces and Interfaces of Materials. Handbook of Surfaces and Interfaces of Materials 357 443 .
Hisashi Okumura & Fumiko Yonezawa. (2000) Liquid–vapor coexistence curves of several interatomic model potentials. The Journal of Chemical Physics 113:20, pages 9162-9168.
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Yoshimori Miyano. (1999) Molecular simulation with an EOS algorithm for vapor–liquid equilibria of oxygen and ethane. Fluid Phase Equilibria 158-160, pages 29-35.
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John P. Valleau. 1999. Advances in Chemical Physics. Advances in Chemical Physics 369 404 .
Jeffrey R. Errington & Athanassios Z. Panagiotopoulos. (1998) A Fixed Point Charge Model for Water Optimized to the Vapor−Liquid Coexistence Properties. The Journal of Physical Chemistry B 102:38, pages 7470-7475.
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J.R. Errington, K. Kiyohara, K.E. Gubbins & A.Z. Panagiotopoulos. (1998) Monte Carlo simulation of high-pressure phase equilibria in aqueous systems. Fluid Phase Equilibria 150-151, pages 33-40.
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Jeffrey R. Errington & Athanassios Z. Panagiotopoulos. (1998) Phase equilibria of the modified Buckingham exponential-6 potential from Hamiltonian scaling grand canonical Monte Carlo. The Journal of Chemical Physics 109:3, pages 1093-1100.
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