TON分子筛上丁烷异构体吸附行为的分子模拟

石油炼制与化工 ›› 2022, Vol. 53 ›› Issue (11): 46-53.

TON分子筛上丁烷异构体吸附行为的分子模拟

许嘉楠,李强,秦玉才,宋丽娟

辽宁石油化工大学辽宁省石油化工催化科学与技术重点实验室

收稿日期:2022-03-09 修回日期:2022-07-15 出版日期:2022-11-12 发布日期:2022-11-02
通讯作者: 许嘉楠 E-mail:976083055@qq.com
基金资助:
国家自然科学基金资助项目;辽宁省教育厅科学研究经费优青培育计划项目

MOLECULAR SIMULATION OF ADSORPTION BEHAVIOR OF BUTANE ISOMERS IN TON ZEOLITE

Received:2022-03-09 Revised:2022-07-15 Online:2022-11-12 Published:2022-11-02

摘要/Abstract

摘要： 利用巨正则蒙特卡洛方法，对正丁烷和异丁烷在TON分子筛上的吸附行为进行模拟研究。模拟273，303，373 K下，正丁烷、异丁烷分子在TON分子筛上的单组分吸附等温线，并进行Langmuir，Langmuir-Freundlich，Toth吸附等温线模型拟合，分析其吸附势能、密度分布、吸附热等性质；然后对等物质的量比的正丁烷/异丁烷混合物的吸附进行模拟，考察丁烷异构体的吸附选择性。结果表明：正丁烷、异丁烷在TON分子筛上的吸附更符合Toth吸附模型；与异丁烷相比，正丁烷在TON分子筛上有更高的吸附量；当正丁烷/异丁烷混合组分在TON分子筛上发生竞争吸附时，正丁烷的吸附量远大于异丁烷的吸附量，可判断TON分子筛对正丁烷相比异丁烷有更好的吸附分离效果。

关键词: TON分子筛, 正丁烷, 异丁烷, 巨正则蒙特卡洛方法, 吸附行为

Abstract: The adsorption behavior of n-butane and isobutane in TON zeolite was simulated by using the Grand Canonical Monte Carlo method. The adsorption isotherms of n-butane and isobutane in the TON zeolite at 273 K, 303 K and 373 K were simulated and fitted with the Langmuir, Langmuir-Freundlich and Toth adsorption isotherm models; the adsorption potential, density distribution, adsorption heat were analyzed; the adsorption selectivity of butane isomers was also investigated by simulating the adsorption of n-butane/isobutane mixture with equal mass ratio. The results showed that the adsorption of n-butane and isobutane in TON zeolite was more in accordance with Toth adsorption model, and n-butane had higher adsorption amount in TON zeolite than isobutane. When the mixture of n-butane and isobutane was competitive adsorbed in TON zeolite, the adsorption amount of n-butane was much larger than that of isobutane, it can be concluded that TON zeolite has better adsorption separation effect for n-butane than isobutane.

Key words: TON zeolite, n-butane, isobutane, GCMC, adsorption behavior

许嘉楠李强秦玉才宋丽娟. TON分子筛上丁烷异构体吸附行为的分子模拟[J]. 石油炼制与化工, 2022, 53(11): 46-53.

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