<br>基于分子模拟的温度和初始含水量对ZIF-8吸附分离VOCs的影响分析,Journal of Applied Polymer Science

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基于分子模拟的温度和初始含水量对ZIF-8吸附分离VOCs的影响分析
Journal of Applied Polymer Science ( IF 2.7 ) Pub Date : 2024-06-09 , DOI: 10.1002/app.55854
Xiaotong Li ₁ , Yongyin Zheng ₁ , Weiqiu Huang ₁ , Xufei Li ₁ , Xinya Wang _{1,

2} , Lin Liu ₃ , Jing Zhong ₄ , Fangrui Feng ₁

Affiliation

挥发性有机物（VOCs）严重污染大气环境，对人类造成有害影响，控制油气排放势在必行。金属有机骨架材料作为多孔材料之一，在气体吸附分离领域具有良好的应用前景。本文研究了温度和初始含水量(IWC)对甲烷(CH ₄ )、乙烷(C ₂ H ₆ )、乙烯(C ₂ H ₄ )、丙烷(C ₃ H ₈ )、结合大规格蒙特卡罗(GCMC)和理想吸附溶液理论对ZIF-8吸附丙烯(C ₃ H ₆ )和丙烯(C 3 H 6 )进行了研究。结果表明，温度越高，吸附容量越低，阈压越高，单分子相互作用能随温度变化不大。但孔隙体积仍然是主要影响因素。 IWC 还会降低饱和吸附能力。预加载的水分子可以增强低压下的静电相互作用，从而影响单分子的吸附热和相互作用能。总的来说，这些发现为温度和 IWC 对 ZIF-8 对 VOC 吸附性能的影响提供了有价值的机制见解。

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Effect analysis of temperature and initial water content on the adsorption and separation of VOCs by ZIF-8 based on molecular simulation

Volatile organic compounds (VOCs) have seriously polluted the atmospheric environment and caused harmful effects on human beings, so it is imperative to control oil vapor emissions. Metal organic framework materials, as one of the porous materials, have a good application prospect in the field of gas adsorption separation. In this paper, the effects of temperature and initial water content (IWC) on the adsorption properties of methane (CH₄), ethane (C₂H₆), ethylene (C₂H₄), propane (C₃H₈), and propylene (C₃H₆) by ZIF-8 were studied by combining the large gauge Monte Carlo (GCMC) and ideal adsorption solution theory. The results show that the higher the temperature is, the lower the adsorption capacity is, the higher the threshold pressure is, and the single molecule interaction energy changes little with temperature. But pore volume is still the main influencing factor. The IWC also reduces the saturated adsorption capacity. Preloaded water molecules can enhance the electrostatic interaction at low pressure, thus affecting the adsorption heat and interaction energy of single molecules. Overall, these findings provide valuable mechanistic insights into the effects of temperature and IWC on the adsorption properties of ZIF-8 for VOCs.

更新日期：2024-06-09

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