caa a22 4500 463170547 CHVBK 20180406164812.0 cr unu---uuuuu 170326e20071201xx s 000 0 eng 10.1007/s10450-007-9051-3 doi (NATIONALLICENCE)springer-10.1007/s10450-007-9051-3 Molecular simulation of the adsorption and structure of benzene confined in mesoporous silicas [Elektronische Daten] [Benoit Coasne, Christiane Alba-Simionesco, Fabrice Audonnet, Gilberte Dosseh, Keith Gubbins] Grand Canonical Monte Carlo simulations are used to study the adsorption of benzene at 298K in an atomistic cylindrical silica nanopore of a diameter 3.6nm. The adsorption involves a transition from a partially filled pore (a two layers thick film at the pore surface) to a completely filled pore configuration. Strong layering of the benzene molecules at the pore surface is observed. It is found that the layering decays as the distance to the pore surface increases. The position of the peaks for the density of the C, H atoms and the center of mass of the molecules shows that benzene molecules prefer an orientation in which their ring is perpendicular to the pore surface. This result is corroborated by calculating orientational order parameters and examining the distribution of the distances between the H and C atoms of the benzene molecules and the H and O atoms of the silica substrate. Springer Science+Business Media, LLC, 2007 Benzene nationallicence Capillary condensation nationallicence Monte Carlo simulation nationallicence Nanoporous material nationallicence Coasne Benoit Institut Charles Gerhardt Montpellier, CNRS (UMR 5253) and Université Montpellier 2, Montpellier, France aut Alba-Simionesco Christiane Laboratoire de Chimie Physique, CNRS (UMR 8000) and Université Orsay, Orsay, France aut Audonnet Fabrice Laboratoire de Chimie Physique, CNRS (UMR 8000) and Université Orsay, Orsay, France aut Dosseh Gilberte Laboratoire de Chimie Physique, CNRS (UMR 8000) and Université Orsay, Orsay, France aut Gubbins Keith Center for High Performance Simulation and Department of Chemical and Biomolecular Engineering, North Carolina Sate University, 27695-7905, Raleigh, NC, USA aut Adsorption Springer US; http://www.springer-ny.com 13/5-6(2007-12-01), 485-490 0929-5607 13:5-6<485 2007 13 10450 https://doi.org/10.1007/s10450-007-9051-3 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s10450-007-9051-3 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Coasne Benoit Institut Charles Gerhardt Montpellier, CNRS (UMR 5253) and Université Montpellier 2, Montpellier, France aut NATIONALLICENCE 700 1- Alba-Simionesco Christiane Laboratoire de Chimie Physique, CNRS (UMR 8000) and Université Orsay, Orsay, France aut NATIONALLICENCE 700 1- Audonnet Fabrice Laboratoire de Chimie Physique, CNRS (UMR 8000) and Université Orsay, Orsay, France aut NATIONALLICENCE 700 1- Dosseh Gilberte Laboratoire de Chimie Physique, CNRS (UMR 8000) and Université Orsay, Orsay, France aut NATIONALLICENCE 700 1- Gubbins Keith Center for High Performance Simulation and Department of Chemical and Biomolecular Engineering, North Carolina Sate University, 27695-7905, Raleigh, NC, USA aut NATIONALLICENCE 773 0- Adsorption Springer US; http://www.springer-ny.com 13/5-6(2007-12-01), 485-490 0929-5607 13:5-6<485 2007 13 10450 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer