Incommensurate diffusion in confined systems
Incommensurate diffusion in confined systems
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DOI：
10.1103/physrevlett.90.245901
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发表时间：
2003-06-20
影响因子：
8.6
通讯作者：
Smit, B
中科院分区：
文献类型：
--
作者：
Dubbeldam, D;Calero, S;Smit, B
分子模拟证实了存在争议的窗口效应，即，当烷烃链长增加时，扩散速率增加几个数量级，使得烷烃的形状不再与沸石笼的形状相称。这种窗口效应被示出为具有接近吸附物的直径的孔开口的分子筛的特征。此外，吸附质和吸附剂之间的物理相容性对吸附热、亨利系数、活化能和频率因子具有直接影响。
Molecular simulations corroborate the existence of the disputed window effect, i.e., an increase in diffusion rate by orders of magnitude when the alkane chain length increases so that the shape of the alkane is no longer commensurate with that of a zeolite cage. This window effect is shown to be characteristic for molecular sieves with pore openings that approach the diameter of the adsorbate. Furthermore, the physical compatibility between the adsorbate and the adsorbent has a direct effect on the heat of adsorption, the Henry coefficients, the activation energy, and the frequency factors.