Application of a Novel Coarse-Grained Soil Organic Matter Model in the Environment
Application of a Novel Coarse-Grained Soil Organic Matter Model in the Environment
复制标题
新型粗粒土壤有机质模型在环境中的应用
DOI：
10.1021/acs.est.8b03116
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发表时间：
2018-12-18
影响因子：
11.4
通讯作者：
Fu, Jianjie
中科院分区：
文献类型：
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作者：
Feng, Hongru;Zhang, Haiyan;Fu, Jianjie
土壤有机质（SOM）在环境中普遍存在。由于有机质与污染物的相互作用是评价环境中化学物质迁移、持久性和生物有效性的重要指标之一，因此人们一直在努力寻找有效的方法来评价有机质与污染物的相互作用。本研究旨在将粗粒（CG）耗散粒子动力学（DPD）的应用扩展到水/有机质系统，并预测污染物在系统中的迁移。CG模型是基于维也纳土壤有机质模型，它可以产生灵活的凝聚相模型的SOM。为研究全氟磺酸和六氯丁二烯的迁移性，进行了一系列DPD模拟。结果表明，PFSA的迁移率随着碳链长度的增加而降低。此外，六氯丁二烯和六氯苯具有相似的扩散系数，表明它们在有机物中的行为类似。此外，含水的SOM层可以反映更真实的情况。本文将CG方法与DPD模拟相结合，为评价污染物在环境中的行为提供了一种新的高效工具。
Soil organic matter (SOM) is ubiquitous in the environment. Intensive efforts have been made to find effective ways to assess the interaction of SOM with contaminants since such interactions are one of the important criteria used to evaluate the migration, persistency and bioavailability of chemicals in the environment. This study aims to extend the application of coarse-grained (CG) dissipative particle dynamics (DPD) to the water/SOM system and predict contaminant mobility in the system. The CG model was based on the Vienna Soil-Organic-Matter Modeler, which can generate flexible condensed-phase models of SOM. A series of DPD simulations was performed to investigate the mobility of perfluorinated sulfonic acids (PFSAs) and hexachlorobutadiene (HCBD). The results indicated that the mobility of PFSAs decreased with increasing length in the carbon chain. In addition, HCBD and hexachlorobenzene (HCB) have similar diffusion coefficients, indicating analogous behavior in SOM. Moreover, water-containing SOM layers may reflect a more realistic situation. This work, coupling the CG method with DPD simulation, provides a new high-efficiency tool to assess the behavior of contaminants in the environment.