期刊
JOURNAL OF CONTAMINANT HYDROLOGY
卷 204, 期 -, 页码 79-89出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.jconhyd.2017.07.003
关键词
Reactive transport modeling; Contaminated sites; Natural attenuation; Stable isotopes; Chlorinated ethenes; Reductive dechlorination
资金
- ESTCP project [ER-201029]
- European Union under the 7th Framework Programme (project acronym CSI:ENVIRONMENT) [PITN-GA-2010-264329]
Reactive transport modeling of multi-element, compound-specific isotope analysis (CSIA) data has great potential to quantify sequential microbial reductive dechlorination (SRD) and alternative pathways such as oxidation, in support of remediation of chlorinated solvents in groundwater. As a key step towards this goal, a model was developed that simulates simultaneous carbon, chlorine, and hydrogen isotope fractionation during SRD of trichloroethene, via cis-1,2-dichloroethene (and trans-DCE as minor pathway), and vinyl chloride to ethene, following Monod kinetics. A simple correction term for individual isotope/isotopologue rates avoided multi-element isotopologue modeling. The model was successfully validated with data from a mixed culture Dehalococcoides microcosm. Simulation of Cl-CSIA required incorporation of secondary kinetic isotope effects (SKIEs). Assuming a limited degree of intramolecular heterogeneity of delta Cl-37 in TCE decreased the magnitudes of SKIEs required at the non -reacting Cl positions, without compromising the goodness of model fit, whereas a good fit of a model involving intramolecular C-Cl bond competition required an unlikely degree of intramolecular heterogeneity. Simulation of H-CSIA required SKIEs in H atoms originally present in the reacting compounds, especially for TCE, together with imprints of strongly depleted delta H-2 during protonation in the products. Scenario modeling illustrates the potential of H-CSIA for source apportionment.
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