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Sulfuryl Fluoride Absorption from Fumigation Exhaust Gas by Biobased Solvents: Thermodynamic and Quantum Chemical Analysis
Industrial & Engineering Chemistry Research ( IF 3.8 ) Pub Date : 2019-03-13 , DOI: 10.1021/acs.iecr.8b06112 Xiaojiang Liang 1 , Yanren Fei 1 , Qinglong Xie 1 , Yang Liu 1 , Meizhen Lu 1 , Fan Xia 1 , Yong Nie 1 , Jianbing Ji 1
Industrial & Engineering Chemistry Research ( IF 3.8 ) Pub Date : 2019-03-13 , DOI: 10.1021/acs.iecr.8b06112 Xiaojiang Liang 1 , Yanren Fei 1 , Qinglong Xie 1 , Yang Liu 1 , Meizhen Lu 1 , Fan Xia 1 , Yong Nie 1 , Jianbing Ji 1
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With the global phaseout of methyl bromide, much more sulfuryl fluoride (SO2F2) is pouring into the atmosphere after fumigation, intensifying the greenhouse effect. Therefore, the reduction of SO2F2 emission is urgently required. In this paper, biobased solvents are proposed to capture SO2F2. Solubilities of SO2F2 in eight biobased solvents at temperatures from 283.15 to 323.15 K and pressures up to 600 kPa are measured. On the basis of thermodynamic consideration, a parametric method is adopted to select potential physical solvents for SO2F2 absorption. Then, a preliminary quantum chemical analysis is conducted to reveal the mechanism of SO2F2 dissolution in biobased solvents. To verify the selective absorption of SO2F2 from fumigation exhaust gas, which is mainly air, the ideal selectivity of SO2F2/N2 and SO2F2/O2 is also probed. Additionally, the recyclability of biobased solvents is examined. Results show that these selected biobased solvents have significantly larger absorption capacities than water. Based on the analysis of solubility data, it is found that bis(2-ethylhexyl) azelate with higher SO2F2 capacity also has smaller Hildebrand solubility parameter and larger SO2F2–solvent interaction energy. Moreover, the interactions between SO2F2 and biobased solvents are revealed to be dispersion interactions. The ideal selectivity of SO2F2/N2 and SO2F2/O2 ranging from 19.98 to 126.93 proves that the selective absorption of SO2F2 is feasible. In addition, the solubility of SO2F2 in bis(2-ethylhexyl) azelate is almost unchanged after six absorption–desorption cycles.
中文翻译：
生物基溶剂从熏蒸废气中吸收的硫酰氟：热力学和量子化学分析
随着甲基溴的全球淘汰，熏蒸后有更多的硫酰氟（SO 2 F 2）涌入大气，加剧了温室效应。因此，迫切需要减少SO 2 F 2的排放。在本文中，提出了基于生物的溶剂来捕获SO 2 F 2。在283.15至323.15 K的温度和高达600 kPa的压力下，测量了SO 2 F 2在八种生物基溶剂中的溶解度。基于热力学考虑，采用参数化方法为SO 2 F 2选择潜在的物理溶剂。吸收。然后，进行了初步的量子化学分析以揭示SO 2 F 2在生物基溶剂中溶解的机理。为了验证从熏蒸废气（主要是空气）中选择性吸收SO 2 F 2，还探讨了SO 2 F 2 / N 2和SO 2 F 2 / O 2的理想选择性。此外，还检查了生物基溶剂的可回收性。结果表明，这些选定的生物基溶剂具有比水大得多的吸收能力。基于溶解度数据的分析，可以发现，双（2-乙基己基）壬二酸酯与SO更高2F 2容量还具有较小的Hildebrand溶解度参数和较大的SO 2 F 2-溶剂相互作用能。此外，SO 2 F 2与生物基溶剂之间的相互作用被揭示为分散相互作用。SO 2 F 2 / N 2和SO 2 F 2 / O 2的理想选择性为19.98至126.93，证明了SO 2 F 2的选择性吸收是可行的。另外，SO 2 F 2的溶解度 在六个吸收-解吸循环后，双（2-乙基己基）壬二酸酯中的双酚几乎没有变化。
更新日期：2019-03-14
中文翻译：
生物基溶剂从熏蒸废气中吸收的硫酰氟：热力学和量子化学分析
随着甲基溴的全球淘汰，熏蒸后有更多的硫酰氟（SO 2 F 2）涌入大气，加剧了温室效应。因此，迫切需要减少SO 2 F 2的排放。在本文中，提出了基于生物的溶剂来捕获SO 2 F 2。在283.15至323.15 K的温度和高达600 kPa的压力下，测量了SO 2 F 2在八种生物基溶剂中的溶解度。基于热力学考虑，采用参数化方法为SO 2 F 2选择潜在的物理溶剂。吸收。然后，进行了初步的量子化学分析以揭示SO 2 F 2在生物基溶剂中溶解的机理。为了验证从熏蒸废气（主要是空气）中选择性吸收SO 2 F 2，还探讨了SO 2 F 2 / N 2和SO 2 F 2 / O 2的理想选择性。此外，还检查了生物基溶剂的可回收性。结果表明，这些选定的生物基溶剂具有比水大得多的吸收能力。基于溶解度数据的分析，可以发现，双（2-乙基己基）壬二酸酯与SO更高2F 2容量还具有较小的Hildebrand溶解度参数和较大的SO 2 F 2-溶剂相互作用能。此外，SO 2 F 2与生物基溶剂之间的相互作用被揭示为分散相互作用。SO 2 F 2 / N 2和SO 2 F 2 / O 2的理想选择性为19.98至126.93，证明了SO 2 F 2的选择性吸收是可行的。另外，SO 2 F 2的溶解度 在六个吸收-解吸循环后，双（2-乙基己基）壬二酸酯中的双酚几乎没有变化。
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