Application of a Novel Coarse-Grained Soil Organic Matter Model in the Environment

Research output: Journal Publications and ReviewsRGC 21 - Publication in refereed journalpeer-review

16 Scopus Citations
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Author(s)

  • Hongru Feng
  • Haiyan Zhang
  • Huiming Cao
  • Yuzhen Sun
  • Aiqian Zhang
  • And 1 others
  • Jianjie Fu

Detail(s)

Original languageEnglish
Pages (from-to)14228-14234
Journal / PublicationEnvironmental Science and Technology
Volume52
Issue number24
Online published16 Nov 2018
Publication statusPublished - 18 Dec 2018

Abstract

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.

Citation Format(s)

Application of a Novel Coarse-Grained Soil Organic Matter Model in the Environment. / Feng, Hongru; Zhang, Haiyan; Cao, Huiming et al.
In: Environmental Science and Technology, Vol. 52, No. 24, 18.12.2018, p. 14228-14234.

Research output: Journal Publications and ReviewsRGC 21 - Publication in refereed journalpeer-review