title: Volatile organic compound adsorption on a nonporous silica surface: how do different probe molecules sense the same surface?
abstract: In this work, we compare experimental results to molecular simulation results of volatile organic compound (VOC) adsorption on nonporous silica. We adopted an effective model for the rough solid surface, obtained by a temperature annealing scheme, plus an experimental/simulation nitrogen adsorption tuning process over the silica energetic oxygen parameter. The measurement/prediction of selected VOCs, specifically, n-pentane and methylcyclohexane, is presented in terms of adsorption isotherms, with an emphasis on the angle distribution analysis of the three studied probe molecules with respect to the same modeled surface.
authors: Centro de Química de Évora, Universidade de Évora, 7000-671 Évora, Portugal. cherdes@uevora.pt
authors: Carmelo
authors: C
authors: Herdes
authors: M Manuela L Ribeiro
authors: MM
authors: Carrott
authors: Patrícia A
authors: PA
authors: Russo
authors: Peter J M
authors: PJ
authors: Carrott
mesh_terms: D000327:Adsorption; D000397:Air Pollution / Q000517:prevention & control*; D003510:Cyclohexanes / Q000737:chemistry* / Q000378:metabolism; D008956:Models, Chemical; D008958:Models, Molecular; D009584:Nitrogen / Q000737:chemistry; D010100:Oxygen / Q000737:chemistry; D010420:Pentanes / Q000737:chemistry* / Q000378:metabolism; D012822:Silicon Dioxide / Q000737:chemistry* / Q000378:metabolism; D013499:Surface Properties; D013696:Temperature; D055549:Volatile Organic Compounds / Q000737:chemistry* / Q000378:metabolism
chemical_list: D003510:Cyclohexanes; D010420:Pentanes; D055549:Volatile Organic Compounds; C033353:pentane; D012822:Silicon Dioxide; C521475:methylcyclohexane; D009584:Nitrogen; D010100:Oxygen