文献类型：期刊文献

英文题名：Quantitative assessment of the contribution of soil organic matter functional groups and heteroatoms to PAHs adsorption based on the COSMO-RS model

作者：Zhao, Nan[1];Ju, Feng[1,2];Song, Quanwei[3,4];Qi, Zhiwen[1];Ling, Hao[1]

机构：[1]East China Univ Sci & Technol, Sch Chem Engn, State Key Lab Chem Engn, Shanghai 200237, Peoples R China;[2]Univ Utrecht, Debye Inst Nanomat Sci, Inorgan Chem & Catalysis, NL-3584 CE Utrecht, Netherlands;[3]State Key Lab Petr Pollut Control, Beijing 102206, Peoples R China;[4]CNPC Res Inst Safety & Environm Technol, Beijing 102206, Peoples R China

年份：2022

卷号：846

外文期刊名：SCIENCE OF THE TOTAL ENVIRONMENT

收录：;EI(收录号：20223012420644);WOS:【SCI-EXPANDED(收录号:WOS:000831579800002)】；

基金：Acknowledgements This study was supported by the National Key Research and Development Program of China (Grant No. 2019YFC1806004) .

语种：英文

外文关键词：Soil organic matter (SOM); Polycyclic aromatic hydrocarbons(PAHs); adsorption; Quantitative assessment; COSMO-RS; Partition coefficients

摘要：Soil organic matter (SOM) is considered as a pivotal factor influencing the adsorption of pollutants. However, few prior quantitative investigations of the SOM functional group distribution to the contaminants' fate have been conducted. In this paper, the SOM cluster method based on COSMO-RS theory has been conducted to illustrate the chemical compo-sition variables of SOM that affect the polycyclic aromatic hydrocarbons (PAHs) fate in quantitative terms. In the theoretical simulations, the contributions of carbonyl, carboxyl, aromatic, oxyalkyl and aliphatic groups in SOM to phenanthrene (Phe) and pyrene (Pyr) adsorption are evaluated by calculating the partition coefficients (LogP). The results show that the increase in oxyalkyl content leads to a decrease in LogP. Inversely, carbonyl and carboxyl groups of SOMs positively associated with Phe adsorption. The changes in aromatic and alkyl components have a similar magnitude of influence on LogP. Moreover, the effect of non-carbon-based functional groups in SOM on the Phe partitioning has been examined for the first time. The increase of sulfur and nitrogen content in SOM hinder Phe ad-sorption, while the rise of phosphorus content promotes the adsorption. In soil adsorption experiments, four natural soils, characterized by X-ray photoelectron spectroscopy (XPS) and Diffuse reflectance infrared Fourier transform (DRIFT), are selected to verify the influence of SOM functional group distribution. Comparing the experimental SOM-water partition coefficient (LogK(oc)) with the simulation predicted LogP suggests that the COSMO-RS based SOM cluster method can predict PAHs adsorption ability in SOM.