Multiscale exploration of hydrocarbon adsorption and hopping through ZSM-5 channels – from Monte Carlo modelling to experiment,Physical Chemistry Chemical Physics

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Multiscale exploration of hydrocarbon adsorption and hopping through ZSM-5 channels – from Monte Carlo modelling to experiment
Physical Chemistry Chemical Physics ( IF 2.9 ) Pub Date : 2021-1-4 , DOI: 10.1039/d0cp05128d
Maciej Strzempek _{1,

2,

3,

4} , Karolina Tarach _{1,

2,

3,

4} , Kinga Góra-Marek _{1,

2,

3,

4} , Fernando Rey _{5,

6,

7,

8} , Miguel Palomino _{5,

6,

7,

8} , Susana Valencia _{5,

6,

7,

8} , Witold Piskorz _{1,

2,

3,

4}

Affiliation

In this article the results of statistical MC modelling corroborated by the FT-IR spectroscopy and gravimetric adsorption studies of low aliphatic hydrocarbons in ZSM-5 (Si/Al = 28 or silicalite) are presented. The extension of the existing Dubbeldam's forcefield towards inclusion of the finite aluminium-containing zeolites is proposed and its applicability is verified experimentally for the sorption of linear and branched hydrocarbons. The FT-IR spectroscopy applicability to follow the kinetics of small hydrocarbon adsorption has been successfully verified by the application of the Crank solution for diffusion to spectroscopy derived results.

中文翻译：

通过ZSM-5通道进行碳氢化合物吸附和跳跃的多尺度探索-从蒙特卡洛模拟到实验

本文介绍了通过FT-IR光谱和ZSM-5中低脂族烃（Si / Al = 28或硅质岩）的重量吸附研究证实的统计MC建模结果。提出了将现有Dubbeldam力场扩展为包含有限的含铝沸石的方法，并通过实验验证了其在线性和支链烃吸附方面的适用性。FT-IR光谱学适用于跟随小碳氢化合物吸附的动力学，已通过将Crank溶液扩散到光谱学派生的结果中成功验证。

更新日期：2021-01-22

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