Coarse-grained model for perfluorocarbons and phase equilibrium simulation of perfluorocarbons/CO2 mixtures / Qiu Du in Industrial & engineering chemistry research, Vol. 49 N° 17 (Septembre 1, 2010)  

Public ISBD [article]  inIndustrial & engineering chemistry research > Vol. 49 N° 17 (Septembre 1, 2010) . - pp 8271–8278 Titre : Coarse-grained model for perfluorocarbons and phase equilibrium simulation of perfluorocarbons/CO2 mixtures Type de document : texte imprimé Auteurs : Qiu Du, Auteur ; Zhen Yang, Auteur ; Nannan Yang, Auteur Année de publication : 2010 Article en page(s) : pp 8271–8278 Note générale : Chimie industrielle Langues : Anglais (eng) Mots-clés : Perfluorocarbons Phase equilibrium. Résumé : A coarse-grained (CG) model for perfluorocarbons (PFCs) with arbitrary chain length has been established in this work. The construction of the CG model is based on the all-atomic (AA) simulation results and the thermodynamics experimental data. The intramolecular parameters are obtained through reproducing the intramolecular bond and angle distributions from AA simulations. The intermolecular parameters are determined by fitting the experimental bulk densities and surface tensions. Comparison between the CG and AA simulations has confirmed that the CG model can reasonably represent the structure behavior of PFCs. Furthermore, the CG model has been also extended to simulate the vapor−liquid phase equilibria for the mixture of PFCs and carbon dioxide by using the Gibbs ensemble Monte Carlo (GEMC) method. As compared with the experimental data, the GEMC simulation based on the CG model satisfactorily reproduces the mixture phase equilibria. The developed CG model will be useful in simulating the self-assembly of PFC-based surfactants/blockpolymers in supercritical carbon dioxide fluid. DEWEY : 660 ISSN : 0888-5885 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie100935u [article] Coarse-grained model for perfluorocarbons and phase equilibrium simulation of perfluorocarbons/CO2 mixtures [texte imprimé] / Qiu Du, Auteur ; Zhen Yang, Auteur ; Nannan Yang, Auteur . - 2010 . - pp 8271–8278. Chimie industrielle Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 49 N° 17 (Septembre 1, 2010) . - pp 8271–8278 Mots-clés : Perfluorocarbons Phase equilibrium. Résumé : A coarse-grained (CG) model for perfluorocarbons (PFCs) with arbitrary chain length has been established in this work. The construction of the CG model is based on the all-atomic (AA) simulation results and the thermodynamics experimental data. The intramolecular parameters are obtained through reproducing the intramolecular bond and angle distributions from AA simulations. The intermolecular parameters are determined by fitting the experimental bulk densities and surface tensions. Comparison between the CG and AA simulations has confirmed that the CG model can reasonably represent the structure behavior of PFCs. Furthermore, the CG model has been also extended to simulate the vapor−liquid phase equilibria for the mixture of PFCs and carbon dioxide by using the Gibbs ensemble Monte Carlo (GEMC) method. As compared with the experimental data, the GEMC simulation based on the CG model satisfactorily reproduces the mixture phase equilibria. The developed CG model will be useful in simulating the self-assembly of PFC-based surfactants/blockpolymers in supercritical carbon dioxide fluid. DEWEY : 660 ISSN : 0888-5885 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie100935u

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