Bentonite clay is considered as a potential buffer and backfill material in subsurface repositories for highlevel nuclear waste. As a result of its low permeability, transport of water and solutes in compacted bentonite is driven primarily by diffusion. Developing models for species transport in bentonite is complicated, because of the interaction of charged species and the negative surface charge of clay mineral surfaces. The effective diffusion coefficient of an ion in bentonite depends on the ion's polarity and valence, on the ionic strength of the solution, and on the bulk dry density of the bentonite. These dependencies need to be understood and incorporated into models if one wants to predict the effectiveness of bentonite as a barrier to radionuclides in a nuclear repository. In this work, P. Alt-Epping ( ) · we present a benchmark problem for reactive transport simulators based on a flow-through experiment carried out on a saturated bentonite core. The measured effluent composition shows the complex interplay of species transport in a charged medium in combination with sorption and mineral precipitation/dissolution reactions. The codes compared in this study are PHREEQC, CrunchFlow, FLOTRAN, and MIN3P. The benchmark problem is divided into four component problems of increasing complexity, leading up to the main problem which addresses the effects of advective and diffusive transport of ions through bentonite with explicit treatment of electrostatic effects. All codes show excellent agreement between results provided that the activity model, Debye-Hückel parameters, and thermodynamic data used in the simulations are consistent. A comparison of results using species-specific diffusion and uniform species diffusion reveals that simulated species concentrations in the effluent differ by less than 8 %, and that these differences vanish as the system approaches steady state.

Sediments are active recipients of anthropogenic inputs, including heavy metals, but may be difficult to interpret without the use of numerical models that capture sediment-metal interactions and provide an accurate representation of the intricately coupled sedimentological, geochemical, and biological processes. The focus of this study is to present a benchmark problem on heavy metal cycling in lake sediments and to compare reactive transport models (RTMs) in their treatment of the local-scale physical and biogeochemical processes. This benchmark problem has been developed based on a previously published reactive-diffusive model of metal transport in the sediments of Lake Coeur d'Alene, Idaho. Key processes included in this model are microbial reductive dissolution of iron hydroxides (i.e., ferrihydrite), the release of sorbed metals into pore water, reaction of these metals with biogenic sulfide to form sulfide minerals, and sedimentation driving the burial of ferrihydrite and other minerals. This benchmark thus considers a multicomponent biotic reaction network with multiple terminal electron acceptors (TEAs), Fickian diffusive transport, kinetic and equilibrium mineral precipitation and dissolution, aqueous and surface complexation, as well as (optionally) sedimentation. models are able to predict similar trends of TEAs and dissolved metal concentrations, as well as mineral abundances. TR and CF are further used to compare sedimentation and compaction test cases. Results with different sedimentation rates are captured by both models, but since the codes do not use the same formulation for compaction, the results differ for this test case. Although, both TR and CF adequately capture the trends of aqueous concentrations and mineral abundances, the difference in results highlights the need to consider further the conceptual and numerical models that link transport, biogeochemical reactions, and sedimentation.

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The current study demonstrates homogenous decorating of zinc oxide quantum dots (QDs) onto graphene oxide (GO) surface via simple chemical method. The AFM image exhibited that the prepared graphene was 0.8 nm thick and hence practically monolayer. Average size of the ZnO QDs was estimated by transmission electron microscopy around 3 nm. Instrumental and chemical analyses demonstrated formation of a strong bond between ZnO QDs and GO, through CO -Zn and C-Zn bridges. The UV-visible spectra displayed that the introduction of graphene sheets to ZnO QDs resulted in higher absorption intensity of UV as well as widening of adsorption window toward visible light for ZnO-Graphene due to chemical bond between ZnO QDS and graphene surface. Results showed that adding of graphene up to 30% can improve resistance of ZnO against acids however for keeping the activity of catalyst, the recommended pH is near neutral (pH ≈6-7.2). In addition, the presence of graphene on the surface of the ZnO could significantly suppress the photocorrosion effect. The ZnO-Graphene hybrids indicated enhanced photocatalytic activity for degradation of methyl orange (MO) with the following order: ZnO-5% Graphene > ZnO-10% Graphene > ZnO QDs > ZnO30%-Graphene. This enhancement of photocatalytic activity may be attributed to the extended absorption of visible light, reducing of electron-hole recombination rate, and adsorption of MO molecules onto the huge surface area of graphene, where they are kept at vicinity of ZnO for decomposition.

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