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Molecular Simulation Prediction of Sound Velocity for a Binary Mixture near Miscible Conditions / Babak Fazelabdolabadi in Industrial & engineering chemistry research, Vol. 50 N° 19 (Octobre 2011) 

Public ISBD [article]  in Industrial & engineering chemistry research > Vol. 50 N° 19 (Octobre 2011) . - pp. 11459-11461 Titre : Molecular Simulation Prediction of Sound Velocity for a Binary Mixture near Miscible Conditions Type de document : texte imprimé Auteurs : Babak Fazelabdolabadi, Auteur ; Alireza Bahramian, Auteur Année de publication : 2011 Article en page(s) : pp. 11459-11461 Note générale : Chimie industrielle Langues : Anglais (eng) Mots-clés : Molecular  Simulation Résumé : The speed of sound was computed via Monte Carlo simulation for a binary mixture of methane and n-butane in the subcritical, near-critical, and supercritical regions at the temperature of 311 K. The technique encompasses a sequential implementation of the isobaric−isothermal and canonical ensembles in a simulation box, in which the (residual) thermodynamic derivative properties are evaluated via the fluctuation method [Escobedo, F. A. J. Chem. Phys. 1998, 108, 8761] during the Monte Carlo moves. A united atom Lennard-Jones potential with parameters proposed by Möller et al. [Möller, D. et al. Mol. Phys. 1992, 75, 363] was chosen to represent methane. In case of n-butane, we employed an optimized anisotropic united atom intermolecular Lennard-Jones description of Ungerer et al. [Ungerer, P. et al. J. Chem. Phys., 2000, 112, 5499]. In decent agreement with the experiment, we find the technique to provide reasonably quantitative estimates for the speed of sound in the thermodynamic regions studied. DEWEY : 660 ISSN : 0888-5885 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie901422a [article] Molecular Simulation Prediction of Sound Velocity for a Binary Mixture near Miscible Conditions [texte imprimé] / Babak Fazelabdolabadi, Auteur ; Alireza Bahramian, Auteur . - 2011 . - pp. 11459-11461. Chimie industrielle Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 50 N° 19 (Octobre 2011) . - pp. 11459-11461 Mots-clés : Molecular  Simulation Résumé : The speed of sound was computed via Monte Carlo simulation for a binary mixture of methane and n-butane in the subcritical, near-critical, and supercritical regions at the temperature of 311 K. The technique encompasses a sequential implementation of the isobaric−isothermal and canonical ensembles in a simulation box, in which the (residual) thermodynamic derivative properties are evaluated via the fluctuation method [Escobedo, F. A. J. Chem. Phys. 1998, 108, 8761] during the Monte Carlo moves. A united atom Lennard-Jones potential with parameters proposed by Möller et al. [Möller, D. et al. Mol. Phys. 1992, 75, 363] was chosen to represent methane. In case of n-butane, we employed an optimized anisotropic united atom intermolecular Lennard-Jones description of Ungerer et al. [Ungerer, P. et al. J. Chem. Phys., 2000, 112, 5499]. In decent agreement with the experiment, we find the technique to provide reasonably quantitative estimates for the speed of sound in the thermodynamic regions studied. DEWEY : 660 ISSN : 0888-5885 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie901422a

Molecular simulation prediction of sound velocity for a binary mixture near miscible conditions / Babak Fazelabdolabadi in Industrial & engineering chemistry research, Vol. 49 N° 7 (Avril 2010) 

Public ISBD [article]  in Industrial & engineering chemistry research > Vol. 49 N° 7 (Avril 2010) . - pp. 3469–3473 Titre : Molecular simulation prediction of sound velocity for a binary mixture near miscible conditions Type de document : texte imprimé Auteurs : Babak Fazelabdolabadi, Auteur ; Alireza Bahramian, Auteur Année de publication : 2010 Article en page(s) : pp. 3469–3473 Note générale : Industial Chemistry Langues : Anglais (eng) Mots-clés : Molecular  Simulation  Prediction  Sound  Mixture  Binary  near Résumé : The speed of sound was computed via Monte Carlo simulation for a binary mixture of methane and n-butane in the subcritical, near-critical, and supercritical regions at the temperature of 311 K. The technique encompasses a sequential implementation of the isobaric−isothermal and canonical ensembles in a simulation box, in which the (residual) thermodynamic derivative properties are evaluated via the fluctuation method [Escobedo, F. A. J. Chem. Phys. 1998, 108, 8761] during the Monte Carlo moves. A united atom Lennard-Jones potential with parameters proposed by Möller et al. [Möller, D. et al. Mol. Phys. 1992, 75, 363] was chosen to represent methane. In case of n-butane, we employed an optimized anisotropic united atom intermolecular Lennard-Jones description of Ungerer et al. [Ungerer, P. et al. J. Chem. Phys., 2000, 112, 5499]. In decent agreement with the experiment, we find the technique to provide reasonably quantitative estimates for the speed of sound in the thermodynamic regions studied. ISSN : 0888-5885 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie901422a [article] Molecular simulation prediction of sound velocity for a binary mixture near miscible conditions [texte imprimé] / Babak Fazelabdolabadi, Auteur ; Alireza Bahramian, Auteur . - 2010 . - pp. 3469–3473. Industial Chemistry Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 49 N° 7 (Avril 2010) . - pp. 3469–3473 Mots-clés : Molecular  Simulation  Prediction  Sound  Mixture  Binary  near Résumé : The speed of sound was computed via Monte Carlo simulation for a binary mixture of methane and n-butane in the subcritical, near-critical, and supercritical regions at the temperature of 311 K. The technique encompasses a sequential implementation of the isobaric−isothermal and canonical ensembles in a simulation box, in which the (residual) thermodynamic derivative properties are evaluated via the fluctuation method [Escobedo, F. A. J. Chem. Phys. 1998, 108, 8761] during the Monte Carlo moves. A united atom Lennard-Jones potential with parameters proposed by Möller et al. [Möller, D. et al. Mol. Phys. 1992, 75, 363] was chosen to represent methane. In case of n-butane, we employed an optimized anisotropic united atom intermolecular Lennard-Jones description of Ungerer et al. [Ungerer, P. et al. J. Chem. Phys., 2000, 112, 5499]. In decent agreement with the experiment, we find the technique to provide reasonably quantitative estimates for the speed of sound in the thermodynamic regions studied. ISSN : 0888-5885 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie901422a