研究报告
王琪,杨博闻,申哲民.超临界水氧化降解有机物的定量构效关系研究[J].环境科学学报,2018,38(6):2367-2373
超临界水氧化降解有机物的定量构效关系研究
- Quantitative structure-activity relationship of degradation effect of organic compounds in supercritical water oxidation
- 基金项目：国家水体污染控制与治理科技重大专项（No.2014zx07214-002）
- 作者
- 单位
- 王琪
- 上海交通大学环境科学与工程学院, 上海 200240
- 杨博闻
- 上海交通大学环境科学与工程学院, 上海 200240
- 申哲民
- 上海交通大学环境科学与工程学院, 上海 200240
- 摘要：研究了邻苯二甲酸氢钾、辛基酚、硝基苯等20种有机物在超临界水氧化中的降解效果，探究了温度（325~525 ℃）和停留时间（30~360 s）对超临界水氧化降解有机物的影响，并分析了20种有机物降解速率常数与量子化学参数之间的关系.结果表明，超临界水氧化法能够有效降解有机物，TOC去除率最高可达99%以上.随着反应温度的升高、停留时间的延长，TOC的去除率也随之提高，并且降解规律符合一级动力学.采用密度泛函理论，通过计算得到目标物的量子化学参数，再结合有机物降解的动力学常数进行相关性分析，结果发现，q（H+）、f（-）min和f（0）min与目标物降解率显著相关.
- Abstract：To study the degradation rules of organic compounds by supercritical water oxidation, 20 kinds of organics were selected, such as potassium acid phthalate, 4-tert-octylphenol and nitrobenzene etc. The degradation effect of temperature(325~525℃) and retention time(30~360 s) of organic compounds by supercritical water oxidation (SCWO) were studied. Additionally, the correlation between quantum chemical descriptors and TOC removal rates were analyzed. The results showed that organic compounds can be decomposed effectively by SCWO. The maximum of TOC removal rate reached was over 99%. TOC removal rate increased with the increase of temperature and retention time, and the degradation law in line with the first order kinetics. The quantitative parameters of each compound were obtained by density functional calculation. The correlation between the quantitative parameters and reaction kinetics constant, were analyzed. The results showed that q(H+)、f(-)min and f(0)min had higher correlations with the color removal rates than others.
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