Analyzing adsorption and diffusion behaviors of ethanol/water through silicalite membranes by molecular simulation
Analyzing adsorption and diffusion behaviors of ethanol/water through silicalite membranes by molecular simulation
复制标题
通过分子模拟分析乙醇/水通过硅沸石膜的吸附和扩散行为
DOI：
10.1016/j.memsci.2006.12.025
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发表时间：
2007-03
影响因子：
9.5
通讯作者：
Wang, Hai Tao
中科院分区：
文献类型：
--
作者：
Yang, Jin Zhi;Liu, Qing Lin;Wang, Hai Tao
采用巨正则蒙特卡罗(GCMC)和NVT系综平衡分子动力学方法，对乙醇/水蒸气混合物在硅沸石晶体中的吸附、扩散和分离特性进行了模拟。纯乙醇和水的吸附等温线与文献、实验观察和其他算法一致。当进料乙醇浓度为∼4vol.%时，乙醇吸附选择性先达到最高值85，然后随着进料乙醇浓度的增加而下降。这也与文献中的实验调查结果相吻合。用分子动力学方法估算了乙醇和水在纯水和混合液中的扩散系数。结果表明，乙醇和水的扩散对分离效果影响不大。我们还利用渗透理论估算了纯乙醇和水在硅沸石膜中的渗透率。计算结果与实验结果定量吻合，表明该模拟方法可用于分子筛膜性能的预测。
A methodology based on grand canonical Monte Carlo (GCMC) and NVT-ensemble equilibrium molecular dynamics techniques has been used to simulate the ethanol/water vapor mixture adsorption, diffusion and separation characteristics in silicalite crystal. The adsorption isotherms of pure ethanol and water consist with the literature experimental observations and other algorithm. The ethanol adsorption selectivity first reached the highest value of 85 at a feed ethanol concentration of ∼4vol.% and then decreased with increasing the feed ethanol concentration. This also agreed with the literature experimental investigations. The diffusion coefficients of ethanol and water in the pure and mixture are also estimated by molecular dynamics. The results reveal that the effects of ethanol and water diffusion on separation are slight. We also used the permeation theory to estimate the pure ethanol and water permeance through silicalite membranes. All quantitative agreement of calculations with experiments suggests that the simulation method can be used to predict the performance of zeolite membranes.
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影响因子：
5.5
作者：
M. Fleys;R. Thompson
通讯作者：
M. Fleys;R. Thompson
影响因子：
3.7
作者：
Shiguang Li;V. Tuan;R. Noble;J. Falconer
通讯作者：
Shiguang Li;V. Tuan;R. Noble;J. Falconer
影响因子：
8.6
作者：
Yi Zhang;S. Furukawa;T. Nitta
通讯作者：
Yi Zhang;S. Furukawa;T. Nitta
DOI：
10.1021/j100336a014
发表时间：
1988-12
期刊：
The Journal of Physical Chemistry
影响因子：
--
作者：
V. Nayak;J. Moffat
通讯作者：
V. Nayak;J. Moffat
影响因子：
3.7
作者：
N. Nishiyama;K. Ueyama;M. Matsukata
通讯作者：
N. Nishiyama;K. Ueyama;M. Matsukata