Integration of OpenCalphad thermo-chemical solver in PLEIADES/ALCYONE fuel performance code

International audienceThe ALCYONE fuel performance code, co-developed by CEA, EDF and Framatome, within the PLEIADES software environment provides a multidimensional modeling for detailed analysis of PWR fuel elements behavior under irradiation [1]. Iodine-Stress Corrosion Cracking is one of the physical phenomena of major interest for cladding design and long term operation of PWRs. In a first step towards I-SCC simulations, the thermochemical code ANGE was integrated in PLEIADES [2]. ANGE, a modified version of SOLGASMIX, enables to compute thermo-chemical equilibria using the TBASE database [3] and associate species description [4] but has some limitations and cannot be used to solve chemical systems based on the Compound Energy Formalism, such as the one proposed in the TAF-ID [5]. Consequently, a robust, efficient and free numerical tool, OpenCalphad [6], was introduced in PLEIADES. In this work, we focus our presentation on the calculation of complex multi-component systems representative of fuel elements behavior under irradiation. From the results of in-reactor power transient calculations (1D-2D-3D), we show that ALCYONE/OpenCalphad is much faster than ALCYONE/ANGE. We note a decrease of the CPU time by almost a factor 4 that can be explained by the OpenCalphad solver itself and by a set of numerical strategies implemented to start a thermodynamic calculation on a mesh node by using another calculated equilibrium as an initial solution. We also show through first results the capacity and the robustness of the ALCYONE/OpenCalphad coupling to do in-reactor power transients calculations (1D-2D-3D) using the TAF-ID. In the latter, the models are more complicated and the possible phases are greater in number than in the TBASE database. For calculations performed in the same conditions as those done with the TBASE database, we note a slight increase of the CPU time that can be reduced by calculating several thermodynamic equilibria simultaneously with a multithread approach.References[1] V. Marelle, et al. New developments in ALCYONE 2.0 fuel performance code, Top Fuel, Boise ID (2016)[2] B. Baurens, et al., J. Nucl. Mater. 452 (2014) 578[3] E.H.P. Cordfuncke, R.J.M. Konings, J. Phase Equilibria 14 [4] (1993)[4] T.M. Besmann, Comprehensive Nucl. Mater. 1.17 (2012)[5] C. Gueneau et al., J. Nucl. Mater. 419 (2011) 147[6] B. Sundman, et al, Integ. Mater. Manuf. Innov. 4 (2015)

Use of Physiologically Based Biokinetic (PBBK) Modeling to Study Estragole Bioactivation and Detoxification in Humans as Compared with Male Rats

The extent of bioactivation of the herbal constituent estragole to its ultimate carcinogenic metabolite 1′-sulfooxyestragole depends on the relative levels of bioactivation and detoxification pathways. The present study investigated the kinetics of the metabolic reactions of both estragole and its proximate carcinogenic metabolite 1′-hydroxyestragole in humans in incubations with relevant tissue fractions. Based on the kinetic data obtained a physiologically based biokinetic (PBBK) model for estragole in human was defined to predict the relative extent of bioactivation and detoxification at different dose levels of estragole. The outcomes of the model were subsequently compared with those previously predicted by a PBBK model for estragole in male rat to evaluate the occurrence of species differences in metabolic activation. The results obtained reveal that formation of 1′-oxoestragole, which represents a minor metabolic route for 1′-hydroxyestragole in rat, is the main detoxification pathway of 1′-hydroxyestragole in humans. Due to a high level of this 1′-hydroxyestragole oxidation pathway in human liver, the predicted species differences in formation of 1′-sulfooxyestragole remain relatively low, with the predicted formation of 1′-sulfooxyestragole being twofold higher in human compared with male rat, even though the formation of its precursor 1′-hydroxyestragole was predicted to be fourfold higher in human. Overall, it is concluded that in spite of significant differences in the relative extent of different metabolic pathways between human and male rat there is a minor influence of species differences on the ultimate overall bioactivation of estragole to 1′-sulfooxyestragol

Fuel performance simulations of ESNII prototypes: Results on the MYRRHA case study

Nominal and transient conditions of the ESNII prototypes were investigated in the INSPYRE Project using the European fuel performance codes GERMINAL, MACROS and TRANSURANUS. This Deliverable presents the results of the simulations of the MYRRHA case study: MYRRHA nominal irradiation conditions and the occurrence of a beam power jump (over‐power) transient at the beginning and end of life of the fuel pin in reactor. Besides the application of the reference (“pre‐INSPYRE”) code versions, the activity involves the evaluation of the impact of the improved models of MOX fuel properties developed in INSPYRE and implemented in the three fuel performance codes. These modelling advances concern the thermal properties (thermal conductivity, melting temperature), mechanical properties (thermal expansion, Young’s modulus) and the mechanistic treatment of fission gas behaviour and release from MOX fuels. The results yielded by the pre‐INSPYRE and post‐INSPYRE versions of the codes involved are presented and assessed in terms of evolution in time, as well as axial and radial profiles of significant quantities, both integral and local. Then, the code results are compared with the design limits set for the MYRRHA fuel pins, in particular the maximal fuel temperature admitted, which prevents fuel melting, and the maximal allowed cladding plasticity that ensures the cladding integrity. The outcome is a complete compliance of the pin behaviour with the design limits, respecting adequate margins even in the case of the hottest fuel pin and in the case of beam power jump transients

Assessment of INSPYRE-extended fuel performance codes against the SUPERFACT-1 fast reactor irradiation experiment

Design and safety assessment of fuel pins for application in innovative Generation IV fast reactors calls for a dedicated nuclear fuel modelling and for the extension of the fuel performance code capabilities to the envisaged materials and irradiation conditions. In the INSPYRE Project, comprehensive and physics- based models for the thermal-mechanical properties of UePu mixed-oxide (MOX) fuels and for fission gas behaviour were developed and implemented in the European fuel performance codes GERMINAL, MACROS and TRANSURANUS. As a follow-up to the assessment of the reference code versions (“pre- INSPYRE”, NET 53 (2021) 3367e3378), this work presents the integral validation and benchmark of the code versions extended in INSPYRE (“post-INSPYRE”) against two pins from the SUPERFACT-1 fast reactor irradiation experiment. The post-INSPYRE simulation results are compared to the available integral and local data from post-irradiation examinations, and benchmarked on the evolution during irradiation of quantities of engineering interest (e.g., fuel central temperature, fission gas release). The comparison with the pre-INSPYRE results is reported to evaluate the impact of the novel models on the predicted pin performance. The outcome represents a step forward towards the description of fuel behaviour in fast reactor irradiation conditions, and allows the identification of the main remaining gaps

Results of the benchmark between pre- and post-INSPYRE code versions on selected experimental cases

This report presents the results of the simulation of the SUPERFACT-1, RAPSODIE-I and NESTOR-3 irradiation experiments using the fuel performance codes TRANSURANUS, MACROS, GERMINAL. The simulations aim at the evaluation of the code improvements made during the INSPYRE project. The comparison of the integral pin performance results with experimental measurements available from the irradiation experiments considered and the comparison between the code results are presented. Both the results obtained using the ‘pre-INSPYRE’ code versions and the improved ‘post-INSPYRE’ ones, in which novel data and models originating from other Work Packages of the INSPYRE Project were implemented, are provided

Intensification of summer precipitation with shorter time-scales in Europe

While daily extreme precipitation intensities increase with global warming on average at approximately the same rate as the availability of water vapor (~7%/°C), a debated topic is whether sub-daily extremes increase more. Modelling at convection-permitting scales has been deemed necessary to reproduce extreme summer precipitation at local scale. Here we analyze multi-model ensembles and apply a 3 km horizontal resolution model over four regions across Europe (S. Norway, Denmark, Benelux and Albania) and find very good agreement with observed daily and hourly summer precipitation extremes. Projections show that daily extreme precipitation intensifies compared to the mean in all regions and across a wide range of models and resolutions. Hourly and 10 min extremes intensify at a higher rate in nearly all regions. Unlike most recent studies, we do not find sub-daily precipitation extremes increasing much more than 7%/°C, even for sub-hourly extremes, but this may be due to robust summer drying over large parts of Europe. However, the absolute strongest local daily precipitation event in a 20 year period will increase by 10%–20%/°C. At the same time, model projections strongly indicate that summer drying will be more pronounced for extremely dry years

Fostering multidisciplinary research on interactions between chemistry, biology, and physics within the coupled cryosphere-atmosphere system

The cryosphere, which comprises a large portion of Earth’s surface, is rapidly changing as a consequence of global climate change. Ice, snow, and frozen ground in the polar and alpine regions of the planet are known to directly impact atmospheric composition, which for example is observed in the large influence of ice and snow on polar boundary layer chemistry. Atmospheric inputs to the cryosphere, including aerosols, nutrients, and contaminants, are also changing in the anthropocene thus driving cryosphere-atmosphere feedbacks whose understanding is crucial for understanding future climate. Here, we present the Cryosphere and ATmospheric Chemistry initiative (CATCH) which is focused on developing new multidisciplinary research approaches studying interactions of chemistry, biology, and physics within the coupled cryosphere – atmosphere system and their sensitivity to environmental change. We identify four key science areas: (1) micro-scale processes in snow and ice, (2) the coupled cryosphere-atmosphere system, (3) cryospheric change and feedbacks, and (4) improved decisions and stakeholder engagement. To pursue these goals CATCH will foster an international, multidisciplinary research community, shed light on new research needs, support the acquisition of new knowledge, train the next generation of leading scientists, and establish interactions between the science community and society

Arctic tropospheric ozone: assessment of current knowledge and model performance

As the third most important greenhouse gas (GHG) after carbon dioxide (CO2) and methane (CH4), tropospheric ozone (O3) is also an air pollutant causing damage to human health and ecosystems. This study brings together recent research on observations and modeling of tropospheric O3 in the Arctic, a rapidly warming and sensitive environment. At different locations in the Arctic, the observed surface O3 seasonal cycles are quite different. Coastal Arctic locations, for example, have a minimum in the springtime due to O3 depletion events resulting from surface bromine chemistry. In contrast, other Arctic locations have a maximum in the spring. The 12 state-of-the-art models used in this study lack the surface halogen chemistry needed to simulate coastal Arctic surface O3 depletion in the springtime; however, the multi-model median (MMM) has accurate seasonal cycles at non-coastal Arctic locations. There is a large amount of variability among models, which has been previously reported, and we show that there continues to be no convergence among models or improved accuracy in simulating tropospheric O3 and its precursor species. The MMM underestimates Arctic surface O3 by 5 % to 15 % depending on the location. The vertical distribution of tropospheric O3 is studied from recent ozonesonde measurements and the models. The models are highly variable, simulating free-tropospheric O3 within a range of ±50 % depending on the model and the altitude. The MMM performs best, within ±8 % for most locations and seasons. However, nearly all models overestimate O3 near the tropopause (∼300 hPa or ∼8 km), likely due to ongoing issues with underestimating the altitude of the tropopause and excessive downward transport of stratospheric O3 at high latitudes. For example, the MMM is biased high by about 20 % at Eureka. Observed and simulated O3 precursors (CO, NOx, and reservoir PAN) are evaluated throughout the troposphere. Models underestimate wintertime CO everywhere, likely due to a combination of underestimating CO emissions and possibly overestimating OH. Throughout the vertical profile (compared to aircraft measurements), the MMM underestimates both CO and NOx but overestimates PAN. Perhaps as a result of competing deficiencies, the MMM O3 matches the observed O3 reasonably well. Our findings suggest that despite model updates over the last decade, model results are as highly variable as ever and have not increased in accuracy for representing Arctic tropospheric O3

Arctic tropospheric ozone: assessment of current knowledge and model performance

As the third most important greenhouse gas (GHG) after carbon dioxide (CO2) and methane (CH4), tropospheric ozone (O3) is also an air pollutant causing damage to human health and ecosystems. This study brings together recent research on observations and modeling of tropospheric O3 in the Arctic, a rapidly warming and sensitive environment. At different locations in the Arctic, the observed surface O3 seasonal cycles are quite different. Coastal Arctic locations, for example, have a minimum in the springtime due to O3 depletion events resulting from surface bromine chemistry. In contrast, other Arctic locations have a maximum in the spring. The 12 state-of-the-art models used in this study lack the surface halogen chemistry needed to simulate coastal Arctic surface O3 depletion in the springtime; however, the multi-model median (MMM) has accurate seasonal cycles at non-coastal Arctic locations. There is a large amount of variability among models, which has been previously reported, and we show that there continues to be no convergence among models or improved accuracy in simulating tropospheric O3 and its precursor species. The MMM underestimates Arctic surface O3 by 5 % to 15 % depending on the location. The vertical distribution of tropospheric O3 is studied from recent ozonesonde measurements and the models. The models are highly variable, simulating free-tropospheric O3 within a range of ±50 % depending on the model and the altitude. The MMM performs best, within ±8 % for most locations and seasons. However, nearly all models overestimate O3 near the tropopause (∼300 hPa or ∼8 km), likely due to ongoing issues with underestimating the altitude of the tropopause and excessive downward transport of stratospheric O3 at high latitudes. For example, the MMM is biased high by about 20 % at Eureka. Observed and simulated O3 precursors (CO, NOx, and reservoir PAN) are evaluated throughout the troposphere. Models underestimate wintertime CO everywhere, likely due to a combination of underestimating CO emissions and possibly overestimating OH. Throughout the vertical profile (compared to aircraft measurements), the MMM underestimates both CO and NOx but overestimates PAN. Perhaps as a result of competing deficiencies, the MMM O3 matches the observed O3 reasonably well. Our findings suggest that despite model updates over the last decade, model results are as highly variable as ever and have not increased in accuracy for representing Arctic tropospheric O3.</p