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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 100, 2002 - Issue 15
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Original Articles

Predicting the solubility of xenon in n-hexane and n-perfluorohexane: a simulation and theoretical study

RUI P. BONIFÁCIO Centro de Química Estrutural, Instituto Superior Técnico, 1049-001, Lisboa, Portugal
,
EDUARDO J. M. FILIPE Centro de Química Estrutural, Instituto Superior Técnico, 1049-001, Lisboa, Portugal
,
CLARE McCABE Department of Chemical Engineering, Colorado School of Mines, Golden, CO, 80401, USA
,
MARGARIDA F. COSTA GOMES Laboratoire de Thermodynamique des Solutions et des Polymères, UMR 6003, Université Blaise Pascal/C.N.R.S., 24 Avenue des Landais, 63177, Aubière, France
&
AGÍLIO A. H. PÁDUA Laboratoire de Thermodynamique des Solutions et des Polymères, UMR 6003, Université Blaise Pascal/C.N.R.S., 24 Avenue des Landais, 63177, Aubière, France
Pages 2547-2553 | Received 23 Oct 2001, Accepted 18 Jan 2002, Published online: 01 Dec 2009

Citations (38)

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Pedro Morgado, Beatriz Colaço, Vera Santos, George Jackson & Eduardo J. M. Filipe. (2020) Modelling the thermodynamic properties and fluid-phase equilibria of n-perfluoroalkanes and their binary mixtures with the SAFT-γ Mie group contribution equation of state. Molecular Physics 118:9-10.
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María Carolina dos Ramos & Felipe J. Blas. (2010) Theoretical investigation of the phase behaviour of model ternary mixtures containing n-alkanes, perfluoro-n-alkanes, and perfluoroalkylalkane diblock surfactants. Molecular Physics 108:10, pages 1349-1365.
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MarÍa Carolina Dos Ramos & Felipe J. Blas. (2007) Theory of phase equilibria for model mixtures of n-alkanes, perfluoroalkanes and perfluoroalkylalkane diblock surfactants. Molecular Physics 105:10, pages 1319-1334.
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Yun Peng, Honggang Zhao & Clare Mccabe. (2006) On the thermodynamics of diblock chain fluids from simulation and heteronuclear statistical associating fluid theory for potentials of variable range. Molecular Physics 104:4, pages 571-586.
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Articles from other publishers (34)

Luís F.G. Martins, Alfredo J. Palace Carvalho, Pedro Morgado & Eduardo J.M. Filipe. (2021) Solubility of xenon in liquid n-alkanes and cycloalkanes by computer simulation. Towards the perfect anaesthetic. Journal of Molecular Liquids 340, pages 117272.
Crossref
Giuseppe Graziano. (2017) On the solubility of oxygen and xenon in n-hexane and n-perfluorohexane at room temperature. Journal of Thermal Analysis and Calorimetry 130:1, pages 497-501.
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Pedro Morgado, Gaurav Das, Clare McCabe & Eduardo J. M. Filipe. (2015) Vapor Pressure of Perfluoroalkylalkanes: The Role of the Dipole. The Journal of Physical Chemistry B 119:4, pages 1623-1632.
Crossref
Hector Domínguez, Andrew J. Haslam, George Jackson & Erich A. Müller. (2013) Modelling and understanding of the vapour–liquid and liquid–liquid interfacial properties for the binary mixture of n-heptane and perfluoro-n-hexane. Journal of Molecular Liquids 185, pages 36-43.
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Pedro Morgado, Rui Bonifácio, Luís F. G. Martins & Eduardo J. M. Filipe. (2013) Probing the Structure of Liquids with 129 Xe NMR Spectroscopy: n -Alkanes, Cycloalkanes, and Branched Alkanes . The Journal of Physical Chemistry B 117:30, pages 9014-9024.
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Micah P. LedbetterGiacomo Saielli, Alessandro Bagno, Nhan TranMichael V. Romalis. (2012) Observation of scalar nuclear spin–spin coupling in van der Waals complexes. Proceedings of the National Academy of Sciences 109:31, pages 12393-12397.
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José N. Canongia Lopes & Agílio A. H. Pádua. (2012) CL&P: A generic and systematic force field for ionic liquids modeling. Theoretical Chemistry Accounts 131:3.
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Pedro Morgado, J. Ben Lewis, Carlos M. C. Laginhas, Luís F. G. Martins, Clare McCabe, Felipe J. Blas & Eduardo J. M. Filipe. (2011) Systems Involving Hydrogenated and Fluorinated Chains: Volumetric Properties of Perfluoroalkanes and Perfluoroalkylalkane Surfactants. The Journal of Physical Chemistry B 115:50, pages 15013-15023.
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M. Carolina dos Ramos, Jessica D. Haley, Joel R. Westwood & Clare McCabe. (2011) Extending the GC-SAFT-VR approach to associating functional groups: Alcohols, aldehydes, amines and carboxylic acids. Fluid Phase Equilibria 306:1, pages 97-111.
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Pedro Morgado, Hugo Rodrigues, Felipe J. Blas, Clare McCabe & Eduardo J.M. Filipe. (2011) Perfluoroalkanes and perfluoroalkylalkane surfactants in solution: Partial molar volumes in n-octane and hetero-SAFT-VR modelling. Fluid Phase Equilibria 306:1, pages 76-81.
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Rui P.M.F. Bonifácio, Eduardo J.M. Filipe, M. Carolina dos Ramos, Felipe J. Blas & Luís F.G. Martins. (2011) On the behaviour of solutions of xenon in liquid cycloalkanes: Solubility of xenon in cyclopentane. Fluid Phase Equilibria 303:2, pages 193-200.
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Rui P. M. F. Bonifácio, Luís F. G. Martins, Clare McCabe & Eduardo J. M. Filipe. (2010) On the Behavior of Solutions of Xenon in Liquid n -Alkanes: Solubility of Xenon in n -Pentane and n -Hexane . The Journal of Physical Chemistry B 114:48, pages 15897-15904.
Crossref
María Carolina dos Ramos & Felipe J. Blas. (2010) Theoretical investigation of the phase behaviour of mixtures of a novel family of perfluoroalkyl–polyoxyethylene ether diblock surfactants in aqueous solutions of carbon dioxide. The Journal of Supercritical Fluids 55:2, pages 802-816.
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Apostolos Georgiadis, Felix Llovell, Alexander Bismarck, Felipe J. Blas, Amparo Galindo, Geoffrey C. Maitland, J.P.Martin Trusler & George Jackson. (2010) Interfacial tension measurements and modelling of (carbon dioxide+n-alkane) and (carbon dioxide+water) binary mixtures at elevated pressures and temperatures. The Journal of Supercritical Fluids 55:2, pages 743-754.
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Clare McCabe & Amparo Galindo. 2010. Applied Thermodynamics of Fluids. Applied Thermodynamics of Fluids 215 279 .
Fèlix Llovell, Amparo Galindo, Felipe J. Blas & George Jackson. (2010) Classical density functional theory for the prediction of the surface tension and interfacial properties of fluids mixtures of chain molecules based on the statistical associating fluid theory for potentials of variable range. The Journal of Chemical Physics 133:2.
Crossref
A.M.A. Dias, F. Llovell, J.A.P. Coutinho, I.M. Marrucho & L.F. Vega. (2009) Thermodynamic characterization of pure perfluoroalkanes, including interfacial and second order derivative properties, using the crossover soft-SAFT EoS. Fluid Phase Equilibria 286:2, pages 134-143.
Crossref
Yun Peng, Kimberly D. Goff, M. Carolina dos Ramos & Clare McCabe. (2009) Developing a predictive group-contribution-based SAFT-VR equation of state. Fluid Phase Equilibria 277:2, pages 131-144.
Crossref
Margarida F. Costa Gomes, J. N. Canongia Lopes & A. A. H. Padua. 2010. Ionic Liquids. Ionic Liquids 161 183 .
A. Podgorsek, S. Stavber, M. Zupan, J. Iskra, A. A. H. Padua & M. F. Costa Gomes. (2008) Solvation of Halogens in Fluorous Phases. Experimental and Simulation Data for F 2 , Cl 2 , and Br 2 in Several Fluorinated Liquids . The Journal of Physical Chemistry B 112:21, pages 6653-6664.
Crossref
Pedro Morgado, Rogério Tomás, Honggang Zhao, M. Carolina dos Ramos, Felipe J. Blas, Clare McCabe & Eduardo J. M. Filipe. (2007) Solution Behavior of Perfluoroalkanes and Perfluoroalkylalkane Surfactants in n -Octane . The Journal of Physical Chemistry C 111:43, pages 15962-15968.
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Honggang Zhao, Yuanyuan Ding & Clare McCabe. (2007) Phase behavior of dipolar associating fluids from the SAFT-VR+D equation of state. The Journal of Chemical Physics 127:8.
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Honggang Zhao, M. Carolina dos Ramos & Clare McCabe. (2007) Development of an equation of state for electrolyte solutions by combining the statistical associating fluid theory and the mean spherical approximation for the nonprimitive model. The Journal of Chemical Physics 126:24, pages 244503.
Crossref
Lino M. B. Dias, Eduardo J. M. Filipe, Clare McCabe, Telma Cordeiro & Jorge C. G. Calado. (2007) Liquid Mixtures of Xenon with Fluorinated Species:  Xenon + Sulfur Hexafluoride. The Journal of Physical Chemistry B 111:19, pages 5284-5289.
Crossref
Pedro Morgado, Honggang Zhao, Felipe J. Blas, Clare McCabe, Luís Paulo N. Rebelo & Eduardo J. M. Filipe. (2007) Liquid Phase Behavior of Perfluoroalkylalkane Surfactants. The Journal of Physical Chemistry B 111:11, pages 2856-2863.
Crossref
Lixin Sun, Honggang Zhao & Clare McCabe. (2007) Predicting the phase equilibria of petroleum fluids with the SAFT-VR approach. AIChE Journal 53:3, pages 720-731.
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Honggang Zhao, Pedro Morgado, Alejandro Gil-Villegas & Clare McCabe. (2006) Predicting the Phase Behavior of Nitrogen + n -Alkanes for Enhanced Oil Recovery from the SAFT-VR Approach:  Examining the Effect of the Quadrupole Moment . The Journal of Physical Chemistry B 110:47, pages 24083-24092.
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Honggang Zhao & Clare McCabe. (2006) Phase behavior of dipolar fluids from a modified statistical associating fluid theory for potentials of variable range. The Journal of Chemical Physics 125:10.
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Margardia F. Costa Gomes, Johnny Deschamps & Agílio A. H. Pádua. (2006) Interactions of Nitrous Oxide with Fluorinated Liquids. The Journal of Physical Chemistry B 110:37, pages 18566-18572.
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Lixin Sun, Honggang Zhao, Sergei B. Kiselev & Clare McCabe. (2005) Predicting Mixture Phase Equilibria and Critical Behavior Using the SAFT-VRX Approach. The Journal of Physical Chemistry B 109:18, pages 9047-9058.
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Pedro Morgado, Clare McCabe & Eduardo J. M. Filipe. (2005) Modelling the phase behaviour and excess properties of alkane + perfluoroalkane binary mixtures with the SAFT–VR approach. Fluid Phase Equilibria 228-229, pages 389-393.
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Guy J. Gloor, George Jackson, Felipe J. Blas, Elvira Martı́n del Rı́o & Enrique de Miguel. (2004) An accurate density functional theory for the vapor-liquid interface of associating chain molecules based on the statistical associating fluid theory for potentials of variable range. The Journal of Chemical Physics 121:24, pages 12740-12759.
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Ana M. A. Dias, Josep C. Pàmies, João A. P. Coutinho, Isabel M. Marrucho & Lourdes F. Vega. (2003) SAFT Modeling of the Solubility of Gases in Perfluoroalkanes. The Journal of Physical Chemistry B 108:4, pages 1450-1457.
Crossref
W. Song, P. J. Rossky & M. Maroncelli. (2003) Modeling alkane+perfluoroalkane interactions using all-atom potentials: Failure of the usual combining rules. The Journal of Chemical Physics 119:17, pages 9145-9162.
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