Mechanisms of competitive adsorption and diffusion of ethyl sulfide and n-butyl mercaptan with cyclohexene in FAU: MC and MD

doi:10.1016/j.cjche.2025.04.019

中国化学工程学报 ›› 2025, Vol. 85 ›› Issue (9): 280-293.DOI: 10.1016/j.cjche.2025.04.019

Mechanisms of competitive adsorption and diffusion of ethyl sulfide and n-butyl mercaptan with cyclohexene in FAU: MC and MD

Dongdong Chen¹, Pei Xue², Dongyang Liu¹, Yuhao Zhang¹, Liang Zhao¹, Jinsen Gao¹

1. State Key Laboratory of Heavy Oil Processing, China University of Petroleum (Beijing), Beijing 102249, China;
2. Beijing Forestry University, Beijing 100083, China

收稿日期:2024-12-18 修回日期:2025-04-24 接受日期:2025-04-28 出版日期:2025-09-28 发布日期:2025-06-06
通讯作者: Liang Zhao,E-mail:liangzhao@cup.edu.cn
基金资助:
The authors acknowledge the support from the National Natural Science Foundation of China (22325808, U22B20140, 22021004).

Mechanisms of competitive adsorption and diffusion of ethyl sulfide and n-butyl mercaptan with cyclohexene in FAU: MC and MD

Dongdong Chen¹, Pei Xue², Dongyang Liu¹, Yuhao Zhang¹, Liang Zhao¹, Jinsen Gao¹

1. State Key Laboratory of Heavy Oil Processing, China University of Petroleum (Beijing), Beijing 102249, China;
2. Beijing Forestry University, Beijing 100083, China

Received:2024-12-18 Revised:2025-04-24 Accepted:2025-04-28 Online:2025-09-28 Published:2025-06-06
Contact: Liang Zhao,E-mail:liangzhao@cup.edu.cn
Supported by:
The authors acknowledge the support from the National Natural Science Foundation of China (22325808, U22B20140, 22021004).

摘要/Abstract

摘要： An in-depth understanding of the competition mechanism between olefins and different types of sulfides in gasoline is essential to improve the desulfurization selectivity of the adsorption desulfurization process (ADS). In this study, the competitive adsorption and diffusion mechanism of two systems, diethyl sulfide/cyclohexene and n-butyl mercaptan/cyclohexene, with different adsorption amounts in siliceous faujasite zeolite (FAU) were investigated by Monte Carlo (MC) and molecular dynamics (MD). The systems exhibited a two-stage loading-dependent competitive adsorption and diffusion mechanism, with an inflection point of 32 molecule/UC (moleculers per microcoulomb). Before the inflection point (4-32 molecule/UC), the competition mechanism of the two systems was the “optimal-displacement” mechanism. After the inflection point, the mechanism of the diethyl sulfide/cyclohexene changed to “relocation-displacement”, while that of the n-butyl mercaptan/cyclohexene system changed to “dominant-displacement”. Compared to ether functional groups, the alcohol functional group has higher polarity and stronger adsorption stability, thus occupying more favorable adsorption sites within the supercages (SCs), while ethyl sulfide shifts outward to other sites within other SCs. In addition, the diffusion performance of adsorbent is related to the adsorption energy. The lower the adsorption energy, the weaker the diffusion ability. Meanwhile, the diffusion performance of adsorbates is better at high temperatures and low adsorption capacity. The effect of temperature on the desulfurization selectivity was determined. A lower temperature is favorable for the adsorption capacity of the two systems and the removal selectivity of sulfides. This study provides fundamental insights into the competitive adsorption and diffusion mechanisms among sulfides, mercaptans and olefins, offering theoretical guidance for adsorbent design and reaction temperature optimization.

关键词: Competitive adsorption and diffusion, Adsorption desulfurization, FAU, Monte Carlo, Molecular dynamics

Abstract: An in-depth understanding of the competition mechanism between olefins and different types of sulfides in gasoline is essential to improve the desulfurization selectivity of the adsorption desulfurization process (ADS). In this study, the competitive adsorption and diffusion mechanism of two systems, diethyl sulfide/cyclohexene and n-butyl mercaptan/cyclohexene, with different adsorption amounts in siliceous faujasite zeolite (FAU) were investigated by Monte Carlo (MC) and molecular dynamics (MD). The systems exhibited a two-stage loading-dependent competitive adsorption and diffusion mechanism, with an inflection point of 32 molecule/UC (moleculers per microcoulomb). Before the inflection point (4-32 molecule/UC), the competition mechanism of the two systems was the “optimal-displacement” mechanism. After the inflection point, the mechanism of the diethyl sulfide/cyclohexene changed to “relocation-displacement”, while that of the n-butyl mercaptan/cyclohexene system changed to “dominant-displacement”. Compared to ether functional groups, the alcohol functional group has higher polarity and stronger adsorption stability, thus occupying more favorable adsorption sites within the supercages (SCs), while ethyl sulfide shifts outward to other sites within other SCs. In addition, the diffusion performance of adsorbent is related to the adsorption energy. The lower the adsorption energy, the weaker the diffusion ability. Meanwhile, the diffusion performance of adsorbates is better at high temperatures and low adsorption capacity. The effect of temperature on the desulfurization selectivity was determined. A lower temperature is favorable for the adsorption capacity of the two systems and the removal selectivity of sulfides. This study provides fundamental insights into the competitive adsorption and diffusion mechanisms among sulfides, mercaptans and olefins, offering theoretical guidance for adsorbent design and reaction temperature optimization.

Key words: Competitive adsorption and diffusion, Adsorption desulfurization, FAU, Monte Carlo, Molecular dynamics

Dongdong Chen, Pei Xue, Dongyang Liu, Yuhao Zhang, Liang Zhao, Jinsen Gao. Mechanisms of competitive adsorption and diffusion of ethyl sulfide and n-butyl mercaptan with cyclohexene in FAU: MC and MD[J]. 中国化学工程学报, 2025, 85(9): 280-293.

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Mechanisms of competitive adsorption and diffusion of ethyl sulfide and n-butyl mercaptan with cyclohexene in FAU: MC and MD

Mechanisms of competitive adsorption and diffusion of ethyl sulfide and n-butyl mercaptan with cyclohexene in FAU: MC and MD

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