| 1. |
- Halldin Stenlid, Joakim, et al.
(författare)
-
Electrochemical Interface during Corrosion of Copper in Anoxic Sulfide-Containing Groundwater-A Computational Study
- 2020
-
Ingår i: The Journal of Physical Chemistry C. - : American Chemical Society (ACS). - 1932-7447 .- 1932-7455. ; 124:1, s. 469-481
-
Tidskriftsartikel (refereegranskat)abstract
- Corrosion of copper is an expensive degradation process of materials in engineered infrastructures and in various technical applications. It is also an important factor in the geological disposal of spent nuclear fuel, where sulfide-induced corrosion is expected to be the predominant chemical degradation process of copper canisters used for encapsulation and isolation of the radioactive material from the biosphere. One aspect of the corrosion process that is still under intense research is the corrosion morphology and how it might be affected by the composition of the groundwater. Using density functional theory, we investigate the electrochemical interface of corroding copper in aqueous solutions containing sulfides, with and without the presence of Cl-, HCO3-, and SO42- anions. Through state-of-the-art electrochemical models, we account for the effects of pH, concentrations, and potential on the interfacial structure and composition. Results are presented for the Cu(110) surface facet and compared to the (110) and (001) facets of chalcocite (Cu2S), i.e., the main product of sulfide-induced corrosion. It is found that at low potentials, H dominates on all surfaces, and at high potentials, sulfides. In the intermediate ranges, the surfaces differ with sulfides prevailing on Cu, while adsorbed H2O, Cl, or H dominate on Cu2S. The results are summarized as surface Pourbaix diagrams and are generally applicable in corrosion science and electrochemistry. The implications of the study are discussed in light of the expected conditions of planned spent nuclear fuel repositories in Sweden, Finland, and Canada.
|
|
| 2. |
- Halldin Stenlid, Joakim, et al.
(författare)
-
Uncovering the electrochemical interface of low-index copper surfaces in deep groundwater environments
- 2020
-
Ingår i: Electrochimica Acta. - : Elsevier BV. - 0013-4686 .- 1873-3859. ; 362
-
Tidskriftsartikel (refereegranskat)abstract
- Using a combination of a sophisticated modeling protocol and well-established electrochemical techniques, we unravel the chemical composition of the low-index surfaces of copper in groundwater environments at different ion concentrations, pHs, and redox potentials. By carefully linking density functional theory (DFT) and cyclic voltammetry (CV), we are able to extract fundamental information on interfaces of broad significance. Herein, we focus on the case of groundwater found in deep geological environments of importance to the planned constructions of disposal repositories for spent nuclear fuel around the world. Within the error margins of DFT, we can assign adsorption structures and compositions to the current peaks of the CVs. It is found that among the groundwater ions of main interest (i.e. sulfide, bisulfide, sulfate, chloride and bicarbonate), sulfides (HS-, S2-) bind strongest to the surface, and are likely to dominate at the interfaces under the deep geological conditions relevant for repositories of spent nuclear fuel.
|
|
| 3. |
- Karagiorgos, Konstantinos, et al.
(författare)
-
Cloudburst catastrophe modelling : Case study – Jönköping municipality, Sweden
- 2021
-
Konferensbidrag (övrigt vetenskapligt/konstnärligt)abstract
- In Europe, flash floods are one of the most significant natural hazards, causing serious risk to life and destruction of buildings and infrastructure. The intense rain causing those floods has a few different names, however, with very similar meaning. The term chosen in this study, ‘cloudburst’, was introduced by Woolley (1946) as “…a torrential downpour of rain which by its spottiness and relatively high intensity suggests the bursting and discharge of the whole cloud at once”. While these events play an important role in the ongoing flood risk management discussion, they are under-represented among flood models.The main aim of this study is to demonstrate an approach by showing how methods and techniques can be integrated together to construct a catastrophe model for flash flooding of Jönköping municipality in Sweden. The model is developed in the framework of the ‘Oasis Loss Modelling Framework’ platform, jointly with end-users from the public sector and the insurance industry. Calibration and validation of the model were conducted by comparisons against three historical cloudburst events and corresponding insurance-claim data.The analysis has shown that it is possible to get acceptable results from a cloudburst catastrophe model using only rainfall data, and not surface-water level as driving variable. The approach presented opens up for such loss modelling in places where complex hydraulic modelling cannot be done because of lacking data or skill of responsible staff. The Swedish case study indicates that the framework presented can be considered as an important decision making tool, by establishing an area for collaboration between academia; insurance businesses; and local authorities, to reduce long-term disaster risk in Sweden.
|
|
| 4. |
- Knös, Daniel, et al.
(författare)
-
Cloudburst-disaster modelling : A new open-source catastrophe model
- 2022
-
Ingår i: International Journal of Disaster Risk Reduction. - : Elsevier. - 2212-4209. ; 67
-
Tidskriftsartikel (refereegranskat)abstract
- Cloudburst flash floods cause big casualties and economic losses. This study primarily investigated if a cloudburst catastrophe (cat) model could be constructed to meaningfully assess such a hazard, exposure and vulnerability in Swedish urban context. Rainfall intensity was used directly as hazard measure, bypassing hydraulic water-level modelling, to predict vulnerability. The Splash (Swedish pluvial modelling analysis and safety handling) cloudburst-disaster model was constructed using the Oasis Loss Modelling Framework, and was based on individual property values and building locations, property-level insurance-loss data, high-resolution geographical data, and rainfall data from a dense municipal gauge network in the city of Jönköping. One major cloudburst event was used to derive a vulnerability curve. The following two events were used for validation and supported the hypothesis that the vulnerability curve changed with time because of municipal flood-risk-reduction measures after the first event. A faulty rain gauge during the first event, replaced by a trustworthy private gauge, clarified the very high sensitivity to cloudburst input. Given the limited amount of loss data, our results were uncertain but they pointed towards possible ways to further this study with other loss data at other locations, possibly using more easily available aggregated loss data. We concluded that a cat model based only on rainfall intensity provided acceptable results, thus providing an opening for future, simplified cloudburst cat models applicable in most geographical contexts where reliable cloudburst data are available, especially in cities with limited topographic data and hydraulic-modelling capacity.
|
|
| 5. |
- Koroidov, Sergey, et al.
(författare)
-
Chemisorbed oxygen or surface oxides steer the selectivity in Pd electrocatalytic propene oxidation observed by operando Pd L-edge X-ray absorption spectroscopy
- 2021
-
Ingår i: Catalysis Science & Technology. - : Royal Society of Chemistry (RSC). - 2044-4753 .- 2044-4761. ; 11:10, s. 3347-3352
-
Tidskriftsartikel (refereegranskat)abstract
- Controlled electrochemical oxidation of hydrocarbons to desired products is an attractive approach in catalysis. Here we study the electrochemical propene oxidation under operando conditions using Pd L-edge X-ray absorption spectroscopy (XAS) as a sensitive probe to elucidate surface processes occurring during catalysis. Together with ab initio multiple-scattering calculations, our XAS results enable assignment of characteristic changes of the Pd L-edge intensity and energy position in terms of a mechanistic understanding of the selective oxidation of propene. The results, supported by electrochemical density functional theory DFT simulations, show that in the potential range of 0.8–1.0 V vs. the reversible hydrogen electrode (RHE), selective oxidation of propene to acrolein and acrylic acid occurs on the metallic Pd surface. These reactions are proposed to proceed via the Langmuir–Hinshelwood mechanism. In contrast, for the potential range of 1.1–1.3 V vs. RHE, selective oxidation of propene to propylene glycol takes place on a Pd oxide surface.
|
|
| 6. |
- Reynolds, J. Eduardo, et al.
(författare)
-
Flood prediction using parameters calibrated on limited discharge data and uncertain rainfall scenarios
- 2020
-
Ingår i: Hydrological Sciences Journal. - : Taylor & Francis. - 0262-6667 .- 2150-3435. ; 65:9, s. 1512-1524
-
Tidskriftsartikel (refereegranskat)abstract
- Discharge observations and reliable rainfall forecasts are essential for flood prediction but their availability and accuracy are often limited. However, even scarce data may still allow adequate flood forecasts to be made. Here, we explored how far using limited discharge calibration data and uncertain forcing data would affect the performance of a bucket-type hydrological model for simulating floods in a tropical basin. Three events above thresholds with a high and a low frequency of occurrence were used in calibration and 81 rainfall scenarios with different degrees of uncertainty were used as input to assess their effects on flood predictions. Relatively similar model performance was found when using calibrated parameters based on a few events above different thresholds. Flood predictions were sensitive to rainfall errors, but those related to volume had a larger impact. The results of this study indicate that a limited number of events can be useful for predicting floods given uncertain rainfall forecasts.
|
|
