NDLI: Analytical transport modelling of metabolites formed in dual-porosity media

Content Provider	Springer Nature Link
Author	Krr, Bastian Maloszewski, Piotr Stumpp, Christine
Copyright Year	2016
Abstract	Contaminants like nitroaromatic compounds can be degraded in the subsurface to similar or even more toxic metabolites. Degradation or transformation rates are dependent on physical, chemical and biological properties which can be different in sedimentological layers or other heterogeneous structures of aquifers. Sediments with low hydraulic conductivity can even consist of immobile water. These regions are only accessible by diffusion. Most modelling approaches accounting for immobile water regions focused on the mathematical description of the transport and decay of the parent compound. The objective of this study was to develop an analytical model to quantify the transport and formation of a metabolite in dual-porosity media describing the exchange between mobile and immobile water regions based on the metabolite’s diffusion coefficient. Column experiments with a well-defined immobile water region were performed under anoxic conditions at three different water flow velocities. The model compound 4-Cl-nitrobenzene was reduced to 4-Cl-aniline (4-Cl-An) by surface-bound Fe (II) species within the immobile water region. Transport and formation of the metabolite were quantified with a modified solution of the single fissure dispersion model assuming additionally for the region with immobile water first-order metabolite production, irreversible sorption and an instantaneous equilibrium sorption. The number of unknown fitting parameters was reduced to two (sorption rate and retardation factor) by stepwise parameter estimation using tracer and parent compound data. Experimental results of the metabolite for each water flow velocity were successfully described with a first-order production term (λ $_{prod}$ = 1.51 ± 0.08 h$^{−1}$), retardation factor (R $_{im}$ = 2.94 ± 0.45) and first-order irreversible sorption rate (K $_{im}$ = 0.39 ± 0.16 h$^{−1}$) within the immobile water region. Model results supported that 4-Cl-An was formed within the immobile water region. 4-Cl-An sorbed instantaneously onto the clay matrix while a fraction was irreversibly sorbed. Experimental results and the provided analytical solution help to improve the understanding about reactive transport and the formation of metabolites in dual-porosity media.
Starting Page	4447
Ending Page	4456
Page Count	10
File Format	PDF
ISSN	09441344
Journal	Environmental Science and Pollution Research
Volume Number	24
Issue Number	5
e-ISSN	16147499
Language	English
Publisher	Springer Berlin Heidelberg
Publisher Date	2016-12-09
Publisher Place	Berlin, Heidelberg
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Reactive solute transport Nitroaromatic compounds Analytical modelling Matrix diffusion Metabolite Transformation Dual-porosity column experiment Immobile water Environment Environmental Chemistry Ecotoxicology Environmental Health Atmospheric Protection/Air Quality Control/Air Pollution Waste Water Technology Water Pollution Control Water Management Aquatic Pollution
Content Type	Text
Resource Type	Article
Subject	Environmental Chemistry Health, Toxicology and Mutagenesis Pollution Medicine

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