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Thermal desorption mechanism of n-dodecane on unsaturated clay: Experimental study and molecular dynamics simulation

解吸 高岭石 吸附 十二烷 蒙脱石 相(物质) 化学 化学工程 热重分析 粘土矿物 活化能 热脱附 材料科学 分析化学(期刊) 矿物学 物理化学 有机化学 工程类
作者
Zhuo Chen,Yijie Wang,Liming Hu
出处
期刊:Environmental Pollution [Elsevier BV]
卷期号:323: 121228-121228 被引量:9
标识
DOI:10.1016/j.envpol.2023.121228
摘要

Thermal desorption technology can effectively remediate fuels-contaminated clayey soil. However, the microscopic mechanism for the contaminant desorption on clay is still unclear, especially with the existence of water on clay surfaces. In this study, a combination method including TGA experiments, multi-phase and multi-component kinetic models, and MD simulation was proposed to reveal the thermal desorption mechanism of n-dodecane in unsaturated clay. Results showed that the thermal desorption behavior of the free nonaqueous phase liquid (NAPL) and the adsorbed phase of n-dodecane or water could be identified by the multi-phase and multi-component kinetic models based on the desorption process rate obtained by thermogravimetric analysis (TGA) experiments. The activation energy of the NAPL phase (49-69.9 kJ/mol) was lower than the adsorbed phase (90 kJ/mol). The activation energy of the NAPL phase had the same linear relationship with its mass on kaolinite and montmorillonite, while adsorbed phase only existed on the kaolinite surface. MD simulation showed that water demonstrated competitive adsorption with n-dodecane on montmorillonite surfaces and prevented the formation of the adsorbed phase while having little influence on the n-dodecane adsorption on kaolinite surface, which agrees well with the kinetic analysis of the TGA experiments. With the combination of macroscopic experimental analysis and microscopic molecular simulation, it can be concluded that the mass of the NAPL phase limited the desorption behavior, while the interaction between the clay mineral surface and n-dodecane was the key factor that dominated the thermal desorption behavior of the adsorbed phase. The presented results provide new insight into the desorption mechanism of hydrocarbon on clay minerals, which is of significance for the design of thermal desorption remediation.
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