Centro de Química de Évora, Universidade de Évora, 7000-671 Évora, Portugal.
Langmuir. 2011 Dec 20;27(24):14940-6. doi: 10.1021/la203370c. Epub 2011 Nov 22.
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.
在这项工作中，我们将实验结果与非多孔硅的挥发性有机化合物（VOC）吸附的分子模拟结果进行了比较。我们采用了一种有效的粗糙固体表面模型，通过温度退火方案获得，再加上实验/模拟氮气吸附调整过程，以获得硅的有效氧参数。选择的挥发性有机化合物，特别是正戊烷和甲基环己烷的测量/预测，是根据吸附等温线进行的，重点是对三个研究探针分子相对于同一模型表面的角度分布分析。
