caa a22 4500 463170466 CHVBK 20180406164811.0 cr unu---uuuuu 170326e20071201xx s 000 0 eng 10.1007/s10450-007-9036-2 doi (NATIONALLICENCE)springer-10.1007/s10450-007-9036-2 Adsorption of n-alkanes in faujasite zeolites: molecular simulation study and experimental measurements [Elektronische Daten] [A. Wender, A. Barreau, C. Lefebvre, A. Di Lella, A. Boutin, P. Ungerer, A. Fuchs] We report an application of a previously developed force field for adsorption of hydrocarbons in silicalite (Pascual, P., etal. in Phys. Chem. Chem. Phys. 5:3684-3693, 2003), to the case of the linear alkane-sodium faujasite systems. In order to extend this force field from siliceous to cationic zeolites, we propose to take into account the polarization part of the zeolite-molecule interaction energy. Afirst order polarization term is explicitly considered for this purpose, using standard molecular polarizabilities. Polarization appears to amount to 30-40% of the zeolite-alkane interaction energy, as a consequence of the strong electric field created by the sodium cation distribution and negatively charged framework. This approach is compared with experimental adsorption isotherms of ethane, propane, n-octane and n-decane in NaY from the literature and with original measurements of n-butane isotherms in NaY obtained by thermal gravimetry. Henry constants and heats of adsorption at zero coverage of n-alkanes (n=6-10) are also compared with experimental measurements. Although no specific parameter has been calibrated for extending the force field, the general agreement between simulation results and experiments is satisfactory. Cation redistribution upon alkane adsorption is not observed in these simulations. Springer Science+Business Media, LLC, 2007 Adsorption nationallicence Alkanes nationallicence Zeolites nationallicence Faujasites nationallicence Grand Canonical Monte Carlo Simulation nationallicence Wender A. IFP, 1-4 avenue de Bois Préau, 92852, Rueil-Malmaison Cedex, France aut Barreau A. IFP, 1-4 avenue de Bois Préau, 92852, Rueil-Malmaison Cedex, France aut Lefebvre C. IFP, 1-4 avenue de Bois Préau, 92852, Rueil-Malmaison Cedex, France aut Di Lella A. Laboratoire de Chimie Physique, Bâtiment 349, UMR 8000 CNRS, Université de Paris-Sud, 91405, Orsay, France aut Boutin A. Laboratoire de Chimie Physique, Bâtiment 349, UMR 8000 CNRS, Université de Paris-Sud, 91405, Orsay, France aut Ungerer P. IFP, 1-4 avenue de Bois Préau, 92852, Rueil-Malmaison Cedex, France aut Fuchs A. Ecole Nationale Supérieure de Chimie de Paris (ENSCP), 11 rue Pierre et Marie Curie, 75231, Paris Cedex 05, France aut Adsorption Springer US; http://www.springer-ny.com 13/5-6(2007-12-01), 439-451 0929-5607 13:5-6<439 2007 13 10450 https://doi.org/10.1007/s10450-007-9036-2 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s10450-007-9036-2 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Wender A. IFP, 1-4 avenue de Bois Préau, 92852, Rueil-Malmaison Cedex, France aut NATIONALLICENCE 700 1- Barreau A. IFP, 1-4 avenue de Bois Préau, 92852, Rueil-Malmaison Cedex, France aut NATIONALLICENCE 700 1- Lefebvre C. IFP, 1-4 avenue de Bois Préau, 92852, Rueil-Malmaison Cedex, France aut NATIONALLICENCE 700 1- Di Lella A. Laboratoire de Chimie Physique, Bâtiment 349, UMR 8000 CNRS, Université de Paris-Sud, 91405, Orsay, France aut NATIONALLICENCE 700 1- Boutin A. Laboratoire de Chimie Physique, Bâtiment 349, UMR 8000 CNRS, Université de Paris-Sud, 91405, Orsay, France aut NATIONALLICENCE 700 1- Ungerer P. IFP, 1-4 avenue de Bois Préau, 92852, Rueil-Malmaison Cedex, France aut NATIONALLICENCE 700 1- Fuchs A. Ecole Nationale Supérieure de Chimie de Paris (ENSCP), 11 rue Pierre et Marie Curie, 75231, Paris Cedex 05, France aut NATIONALLICENCE 773 0- Adsorption Springer US; http://www.springer-ny.com 13/5-6(2007-12-01), 439-451 0929-5607 13:5-6<439 2007 13 10450 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer