The diffusion process of methane through a silicalite single crystal membrane
The diffusion process of methane through a silicalite single crystal membrane
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甲烷通过硅沸石单晶膜的扩散过程
DOI：
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发表时间：
2002
期刊：
影响因子：
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通讯作者：
O. Talu
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文献类型：
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作者：
M. G. Ahunbay;J. Richard Elliott;O. Talu
采用双控制体积-大正则分子动力学方法研究了甲烷在硅沸石单晶膜中的扩散过程。全膜传输和构成整个过程的三个单独贡献（进入孔、晶内扩散和从孔中退出）的模拟表明，表面阻力对沸石膜中整体传输阻力的贡献比人们预期的更大、范围更长。基于这些贡献的可加性提出了一个模型。从出口区和入口区的单独模拟表明，随着晶体厚度的增加，吸附和解吸阻力接近渐近线。然而，在这项工作的厚度限制内的全膜模拟中尚未观察到渐近趋势，可能是由于入口和出口效应之间的耦合。由于表面电阻被限制在小于1μm并且...
The diffusion process of methane in a silicalite single-crystal membrane has been investigated using the Dual Control Volume-Grand Canonical Molecular Dynamics method. Simulations of full-membrane transport and the three individual contributions that comprise the overall process (entrance to the pores, intra-crystalline diffusion, and exit from the pores) show that the contribution of surface resistance to the overall transport resistance in zeolite membranes is larger and longer range than one might expect. A model is proposed on the basis of the additivity of these contributions. From the individual simulations of exit and entrance zones, it is shown that the adsorption and desorption resistances approach an asymptote with increasing crystal thickness. However, the asymptotic trend has not been observed in full membrane simulations within the thickness limit of this work, possibly because of the coupling between the entrance and exit effects. Since the surface resistance is limited to less than 1 μm and...