Development and Validation of a Flowsheet Simulation Model for Neptunium Extraction in an Advanced PUREX Process

An Advanced PUREX process has been developed for separation and recycling of neptunium from spent nuclear fuel. This work presents a new flowsheet simulation model for the extraction of neptunium using centrifugal contactors, where mass transfer is modeled using two-film theory and a linear driving force. Distribution coefficients and neptunium redox reactions are modeled using published models. Mass transfer between the organic and aqueous phases in the phase separation zone is shown to have a negligible effect. The model is applied to a previously tested flowsheet and its predictions are shown to be in good agreement with the experimental results.     

SkaSim – Skalierbare HPC‐Software für molekulare Simulationen in der chemischen Industrie

This article outlines advances in molecular modeling and simulation using massively parallel high‐performance computers (HPC). In the SkaSim project, partners from the HPC community collaborated with users from science and industry. The aim was to optimize the prediction of thermodynamic property data in terms of efficiency, quality and reliability using HPC methods. In this context, various topics were dealt with: atomistic simulation of homogeneous gas bubble formation, surface tension of classical fluids and ionic liquids, multicriteria optimization of molecular models, the development of the molecular simulation codes ls1 mardyn and ms2, atomistic simulation of gas separation processes, molecular membrane structure generators, transport resistors and the evaluation of predictive property data models based on specific mixture types.     

Applications of Diglycolamide Based Solvent Extraction Processes in Spent Nuclear Fuel Reprocessing,Part 1: TODGA

Over the last decade there has been much interest in the applications of diglycolamide (DGA) ligands for the extraction of the trivalent lanthanide and actinide ions from PUREX high active raffinates or dissolved spent nuclear fuel. Of the DGAs, the N,N,N’,N’-tetraoctyldiglycolamide (TODGA) is the best known and most widely studied. A number of new actinide separation processes have been proposed based on extraction with TODGA. This review covers TODGA-based processes and extraction data, specifically focusing on how phase modifiers have been used to increase metal loading and thus enhance the operating process envelopes. Effects of third phase formation and the organic phase speciation are reviewed in this context. Relevant aspects of the extraction chemistry of important solvents (TODGA-modifier-diluent combinations) are described and their performances demonstrated by a consideration of the published flowsheet tests. It is seen that modifiers are successfully enabling the use of TODGA in actinide separation processes but to date the identification and testing of suitable modifiers has been rather empirical. There is a growing understanding of the fundamental chemistry occurring in the organic phase and how that affects extractant speciation and metal loading capacity but studies are still needed if TODGA-based flowsheets are to become an industrially deployable option for minor actinide (MA) recovery processes.     

Blue, green and red emissive silver nanoclusters formed in organic solvents

Strongly luminescent silver nanoclusters with tunable emission are directly synthesized in organic polar and apolar solvents. We show that an amphiphilic polystyrene-block-poly(methacrylic acid) block copolymer can be universally used as their support medium. A remarkable similarity in spectroscopic properties is observed between these clusters and charge-transfer organic dyes.     

Remaining Fatigue Life Assessment of Plasma Sprayed Thermal Barrier Coatings

Ceramic functional coatings are frequently applied to structural materials, covering a wide range of thermomechanical and electrochemical applications. The main limiting feature is their reliability when subjected to cyclic transient thermal stresses. The study described in this article is a continuation of earlier research study focused on acoustic emission (AE) monitoring of the thermomechanical aging effects in ceramic coatings. Here, emphasis is placed on the usefulness of combining AE short-term monitoring with finite element modeling (FEM) to predict the performance of such coatings when subjected to cyclic thermal loads. The FEM study presented in this article is based on a three-dimensional, time-dependent approach, of the stress fields that developed within the coatings during the post-deposition cooling step and the thermal cycling. Experiments were conducted using yttrium-stabilized zirconia (YSZ) and Alumina (Al₂O₃) ceramic coatings combined with a NiCr-based intermetallic bond coat.     

Calculations of Solution Energies of Fission Products in Uranium Dioxide

Both lattice simulation and quantum-mechanical techniques are applied to the study of the sites and solution energies of fission products in UO₂. We consider noble gas atoms, alkali metal, alkaline-earth, and halide species. It is shown that the charge state of the dissolved fission product may depend on the fuel stoichiometry. In particular, iodine may be stable as either I⁺ at U sites or I^– at O sites in UO_2+x, but should be present only as I^– at O sites in UO_2–x.     

PPAR-Gamma Activation May Inhibit the In Vivo Degeneration of Bioprosthetic Aortic and Aortic Valve Grafts under Diabetic Conditions

Background: We aimed to examine the anti-calcification and anti-inflammatory effects of pioglitazone as a PPAR-gamma agonist on bioprosthetic-valve-bearing aortic grafts in a rat model of diabetes mellitus (DM). Methods: DM was induced in male Wistar rats by high-fat diet with an intraperitoneal streptozotocin (STZ) injection. The experimental group received additional pioglitazone, and controls received normal chow without STZ (n = 20 each group). Cryopreserved aortic donor grafts including the aortic valve were analyzed after 4 weeks and 12 weeks in vivo for analysis of calcific bioprosthetic degeneration. Results: DM led to a significant media proliferation at 4 weeks. The additional administration of pioglitazone significantly increased circulating adiponectin levels and significantly reduced media thickness at 4 and 12 weeks, respectively (p = 0.0002 and p = 0.0107, respectively). Graft media calcification was highly significantly inhibited by pioglitazone after 12 weeks (p = 0.0079). Gene-expression analysis revealed a significant reduction in relevant chondro-osteogenic markers osteopontin and RUNX-2 by pioglitazone at 4 weeks. Conclusions: Under diabetic conditions, pioglitazone leads to elevated circulating levels of adiponectin and to an inhibition of bioprosthetic graft degeneration, including lower expression of chondro-osteogenic genes, decreased media proliferation, and inhibited graft calcification in a small-animal model of DM.