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Adsorption of argon on pure silica MEL. Volumetric experiments and grand canonical Monte Carlo simulations

机译:氩气在纯二氧化硅MEL上的吸附。体积实验和经典蒙特卡洛模拟

摘要

The adsorption isotherm of argon on the zeolite MFI at liquid nitrogen temperature exhibits a sub-step at high loading before saturation that, in spite of much theoretical and experimental effort, is still lacking a definitive microscopic interpretation. In this work, we try to get insight into this peculiar behaviour by investigating the adsorption of argon on MEL, a zeolite that is structurally very similar to the MFI. First, we performed volumetric experiments that confirm that the adsorption of argon on MEL presents the same qualitative behaviour as on the MFI, again a sub-step appearing at high loading before saturation. Subsequently, the microscopic origin of this behaviour was investigated by means of molecular simulation. The simulations indicate that, for loads lower than that of the experimental sub-step, argon atoms can accommodate at low energy positions within the zeolite pores, whereas, above this point, some reordering of the adsorbate is needed to host further argon atoms. Moreover, the flexibility of the zeolite can have a significant impact on the shape of the adsorption isotherm, although the magnitude of this change depends on the zeolite model potential.
机译:在液氮温度下,氩气在MFI沸石上的吸附等温线在饱和之前表现出一个高负荷的子步骤,尽管有许多理论和实验上的努力,但仍缺乏明确的微观解释。在这项工作中,我们试图通过研究氩在MEL(一种与MFI结构非常相似的沸石)上的吸附来了解这种特殊行为。首先,我们进行了体积实验,证实了氩气在MEL上的吸附与在MFI上的吸附具有相同的定性行为,这也是在饱和之前在高负荷下出现的一个子步骤。随后,通过分子模拟研究了这种行为的微观起源。模拟表明,对于低于实验子步骤的负荷,氩原子可以容纳在沸石孔内的低能位置,而在此点之上,需要对吸附物进行一些重新排序以容纳更多的氩原子。此外,沸石的柔韧性可能会对吸附等温线的形状产生重大影响,尽管这种变化的幅度取决于沸石的模型潜力。

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