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使用计算纳米反应器预测全氟辛酸的热解分解：一项热力学研究。

Predicting pyrolysis decomposition of PFOA using computational nanoreactors: a thermodynamic study.

作者信息

Serna-Sanchez Elizabeth, Pellizzeri Steven

机构信息

Department of Chemistry and Biochemistry, Eastern Illinois University 600 Lincoln Avenue Charleston IL 61920 USA

出版信息

RSC Adv. 2023 Aug 30;13(37):25699-25703. doi: 10.1039/d3ra05187k. eCollection 2023 Aug 29.

DOI:10.1039/d3ra05187k
PMID:37655356
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC10466175/
Abstract

Per- and polyfluoroalkyl substances (PFAS) are a large, complex, environmentally persistent, and ever-expanding group of manufactured chemicals. Disposal of these compounds could produce potentially dangerous products necessitating the need to quickly predict their decomposition products. This study focuses on the thermal decomposition of perfluorooctanoic acid (PFOA) using nanoreactor simulations to find the decomposition products and their respective energies. Applying the nanoreactor method, which is novel for this system, allows for rapid prediction of thermal decomposition pathways with minimal researcher bias and it predicted PFOA to decompose at ∼650 °C, consistent with previously reported experimental studies.

摘要

全氟和多氟烷基物质（PFAS）是一类庞大、复杂、在环境中持久存在且不断扩大的人造化学品。这些化合物的处置可能会产生潜在危险的产物，因此需要快速预测其分解产物。本研究聚焦于全氟辛酸（PFOA）的热分解，利用纳米反应器模拟来寻找分解产物及其各自的能量。应用纳米反应器方法（该系统的新方法）能够以最小的研究者偏差快速预测热分解途径，并且预测全氟辛酸在约650℃分解，这与先前报道的实验研究一致。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/7c9b/10466175/5507b2ce2ff7/d3ra05187k-f5.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/7c9b/10466175/6d7f38056003/d3ra05187k-f1.jpg
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https://cdn.ncbi.nlm.nih.gov/pmc/blobs/7c9b/10466175/372611fe2901/d3ra05187k-s1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/7c9b/10466175/6bbb6166f2d8/d3ra05187k-f3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/7c9b/10466175/aa4bd86aeeb5/d3ra05187k-f4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/7c9b/10466175/5507b2ce2ff7/d3ra05187k-f5.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/7c9b/10466175/6d7f38056003/d3ra05187k-f1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/7c9b/10466175/74c3c1f6113f/d3ra05187k-f2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/7c9b/10466175/372611fe2901/d3ra05187k-s1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/7c9b/10466175/6bbb6166f2d8/d3ra05187k-f3.jpg
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https://cdn.ncbi.nlm.nih.gov/pmc/blobs/7c9b/10466175/5507b2ce2ff7/d3ra05187k-f5.jpg

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本文引用的文献

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Environ Sci Technol. 2023 Apr 18;57(15):6179-6187. doi: 10.1021/acs.est.2c08210. Epub 2023 Apr 5.
2
Microbial and thermal treatment techniques for degradation of PFAS in biosolids: A focus on degradation mechanisms and pathways.生物固体中全氟和多氟烷基物质（PFAS）降解的微生物和热处理技术：聚焦降解机制与途径
J Hazard Mater. 2023 Jun 15;452:131212. doi: 10.1016/j.jhazmat.2023.131212. Epub 2023 Mar 15.
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A Review of PFAS Destruction Technologies.
全氟和多氟烷基物质（PFAS）的破坏技术综述
Int J Environ Res Public Health. 2022 Dec 7;19(24):16397. doi: 10.3390/ijerph192416397.
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Low-temperature mineralization of perfluorocarboxylic acids.全氟羧酸的低温矿化。
Science. 2022 Aug 19;377(6608):839-845. doi: 10.1126/science.abm8868. Epub 2022 Aug 18.
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Assembly and Curation of Lists of Per- and Polyfluoroalkyl Substances (PFAS) to Support Environmental Science Research.全氟和多氟烷基物质（PFAS）清单的汇编与整理，以支持环境科学研究。
Front Environ Sci. 2022 Apr 5;10:1-13. doi: 10.3389/fenvs.2022.850019.
6
A Review on Removal and Destruction of Per- and Polyfluoroalkyl Substances (PFAS) by Novel Membranes.新型膜去除和销毁全氟和多氟烷基物质（PFAS）的综述
Membranes (Basel). 2022 Jun 27;12(7):662. doi: 10.3390/membranes12070662.
7
Critical Review of Thermal Decomposition of Per- and Polyfluoroalkyl Substances: Mechanisms and Implications for Thermal Treatment Processes.全氟及多氟烷基物质热分解的批判性回顾：机制及对热处理工艺的影响。
Environ Sci Technol. 2022 May 3;56(9):5355-5370. doi: 10.1021/acs.est.2c02251. Epub 2022 Apr 21.
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Thermal decomposition of perfluorinated carboxylic acids: Kinetic model and theoretical requirements for PFAS incineration.全氟羧酸的热分解：PFAS 焚烧的动力学模型和理论要求。
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