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首页> 外文期刊>The journal of physical chemistry, B. Condensed matter, materials, surfaces, interfaces & biophysical >Chain Length Effects of Linear Alkanes in Zeolite Ferrierite. 2. Molecular Simulations
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Chain Length Effects of Linear Alkanes in Zeolite Ferrierite. 2. Molecular Simulations

机译：沸石镁碱沸石中线性烷烃的链长效应。 2.分子模拟

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摘要

Configurational-bias Monte Carlo technique simulations are performed in the grand canonical ensemble to calculate the adsorption isotherms and the isosteric heats of adsorption of propane, n-butane, n-pentane, and n-hexane in ferrierite. The results are generally in good agreement with experiment results. The locations of the molecules in the ferrierite pore structure obtained from the simulations agree well with the locations obtained by earlier ↑(13)C NMR measurements. It is found that only short n-alkane molecules up to n-pentane can access the entire two-dimensional ferrierite pore structure; longer molecules adsorb only in the 10-ring channels and not in the ferrierite 8-ring cage. Adsorption of n-pentane in this cage is possible but 0nly at relatively high pressures due to the high number of repulsive interactions with framework oxygen ions. The results presented are furthermore used to set limits to the size parameter describing the Lennard-Jones interaction between the n-alkane united atoms and the framework oxygen atoms.
机译：在大正则整体中进行构型偏置蒙特卡洛技术模拟，计算镁碱沸石中的吸附等温线以及丙烷，正丁烷，正戊烷和正己烷的吸附等温线。结果通常与实验结果吻合良好。通过模拟获得的镁碱沸石孔隙结构中的分子位置与通过早期↑（13）C NMR测量获得的位置非常吻合。发现只有短至正戊烷的短正构烷烃分子才能进入整个二维镁碱沸石孔隙结构。较长的分子仅吸附在10环通道中，而不吸附在镁碱沸石8环笼中。正戊烷可能会吸附在该笼子中，但由于与骨架氧离子的排斥反应次数众多，因此在相对较高的压力下可能仅吸附0戊烷。给出的结果还用于设置尺寸参数的极限值，该参数描述了正构烷烃单元原子与骨架氧原子之间的Lennard-Jones相互作用。

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