Volatile organic compound adsorption on a nonporous silica surface: how do different probe molecules sense the same surface?

Carmelo Herdes, M. Manuela L Ribeiro Carrott, Patrícia A. Russo, Peter J. M. Carrott

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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.

Original languageEnglish
Pages (from-to)14940-14946
Number of pages7
Issue number24
Publication statusPublished - 20 Dec 2011


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