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Designing nanostructured membranes for oxidative dehydrogenation of alkanes using kinetic modeling / Simón E Albo in Industrial & engineering chemistry research, Vol. 47 n°15 (Août 2008) 

Public ISBD [article]  in Industrial & engineering chemistry research > Vol. 47 n°15 (Août 2008) . - p. 5395-5401 Titre : Designing nanostructured membranes for oxidative dehydrogenation of alkanes using kinetic modeling Type de document : texte imprimé Auteurs : Simón E Albo, Auteur ; Randall Q. Snurr, Auteur ; Linda J. Broadbelt, Auteur Année de publication : 2008 Article en page(s) : p. 5395-5401 Note générale : Bibliogr. p. 5401 Langues : Anglais (eng) Mots-clés : Nanostructured  membranes  --  ethane;  Oxidative  dehydrogenation;  Sweep-gas  mode;  Pass-through  mode Résumé : Continuum-level modeling and Knudsen dynamics simulations were used to investigate the oxidative dehydrogenation of ethane in nanostructured membranes. Different operational modes were investigated, including pass-through and sweep-gas modes, and pores with total and partial catalyst coverage on the walls were studied. It was determined that by adjusting the aspect ratio (L/d) of the pore in the pass-through mode it is possible to achieve high conversions and yields even for slow reactions. On the other hand, in the sweep-gas mode, the velocity of the reaction limits the conversion and yield that can be achieved. It was also found that, under Knudsen diffusion, covering the wall of the pores only partially with catalyst could improve the per gram conversion obtained. However, it does not improve the selectivity achieved for a given conversion when compared to that obtained in a pore fully covered in catalyst. En ligne : http://pubs.acs.org/doi/abs/10.1021/ie800043f [article] Designing nanostructured membranes for oxidative dehydrogenation of alkanes using kinetic modeling [texte imprimé] / Simón E Albo, Auteur ; Randall Q. Snurr, Auteur ; Linda J. Broadbelt, Auteur . - 2008 . - p. 5395-5401. Bibliogr. p. 5401 Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 47 n°15 (Août 2008) . - p. 5395-5401 Mots-clés : Nanostructured  membranes  --  ethane;  Oxidative  dehydrogenation;  Sweep-gas  mode;  Pass-through  mode Résumé : Continuum-level modeling and Knudsen dynamics simulations were used to investigate the oxidative dehydrogenation of ethane in nanostructured membranes. Different operational modes were investigated, including pass-through and sweep-gas modes, and pores with total and partial catalyst coverage on the walls were studied. It was determined that by adjusting the aspect ratio (L/d) of the pore in the pass-through mode it is possible to achieve high conversions and yields even for slow reactions. On the other hand, in the sweep-gas mode, the velocity of the reaction limits the conversion and yield that can be achieved. It was also found that, under Knudsen diffusion, covering the wall of the pores only partially with catalyst could improve the per gram conversion obtained. However, it does not improve the selectivity achieved for a given conversion when compared to that obtained in a pore fully covered in catalyst. En ligne : http://pubs.acs.org/doi/abs/10.1021/ie800043f

Hybrid quantum mechanics / molecular mechanics investigation of (salen) Mn for use in metal − organic frameworks / Gloria A. E. Oxford in Industrial & engineering chemistry research, Vol. 49 N° 21 (Novembre 2010) 

Public ISBD [article]  in Industrial & engineering chemistry research > Vol. 49 N° 21 (Novembre 2010) . - pp. 10965–10973 Titre : Hybrid quantum mechanics / molecular mechanics investigation of (salen) Mn for use in metal − organic frameworks Type de document : texte imprimé Auteurs : Gloria A. E. Oxford, Auteur ; Randall Q. Snurr, Auteur ; Linda J. Broadbelt, Auteur Année de publication : 2011 Article en page(s) : pp. 10965–10973 Note générale : Chimie industrielle Langues : Anglais (eng) Mots-clés : Hybrid  mechanics  catalysts Résumé : Hybrid quantum mechanics/molecular mechanics (QM/MM) methods were employed to study electronic effects of 5,5′-substituents on the enantioselectivity of (salen)Mn catalysts. These methods were shown to effectively capture electronic effects of substituents if the substituents were treated with a simple electrostatic coupling using point charges. Correlations between calculated properties of (salen)Mn═O indicative of its reactivity and the modified Hammett constant σpara+ were applied to study electronic framework effects on enantioselectivity for (salen)Mn heterogenized in a metal−organic framework (MOF). The results suggest that these effects are too small to account for all of the decrease in enantioselectivity observed experimentally and that steric constraints of the framework likely play a role. The reactivity correlations also enabled fast ligand screening for the prediction of highly enantioselective (salen)Mn catalysts that could be used in MOFs. A modified version of the DREIDING force field was also developed to allow QM/MM calculations of (salen)Mn species. ISSN : 0888-5885 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie100165j [article] Hybrid quantum mechanics / molecular mechanics investigation of (salen) Mn for use in metal − organic frameworks [texte imprimé] / Gloria A. E. Oxford, Auteur ; Randall Q. Snurr, Auteur ; Linda J. Broadbelt, Auteur . - 2011 . - pp. 10965–10973. Chimie industrielle Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 49 N° 21 (Novembre 2010) . - pp. 10965–10973 Mots-clés : Hybrid  mechanics  catalysts Résumé : Hybrid quantum mechanics/molecular mechanics (QM/MM) methods were employed to study electronic effects of 5,5′-substituents on the enantioselectivity of (salen)Mn catalysts. These methods were shown to effectively capture electronic effects of substituents if the substituents were treated with a simple electrostatic coupling using point charges. Correlations between calculated properties of (salen)Mn═O indicative of its reactivity and the modified Hammett constant σpara+ were applied to study electronic framework effects on enantioselectivity for (salen)Mn heterogenized in a metal−organic framework (MOF). The results suggest that these effects are too small to account for all of the decrease in enantioselectivity observed experimentally and that steric constraints of the framework likely play a role. The reactivity correlations also enabled fast ligand screening for the prediction of highly enantioselective (salen)Mn catalysts that could be used in MOFs. A modified version of the DREIDING force field was also developed to allow QM/MM calculations of (salen)Mn species. ISSN : 0888-5885 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie100165j