Simulation of supercritical helium flows in the cooling circuits of tokamaks
Future fusion reactors such as tokamaks (ITER, DEMO) will have to demonstrate the safety of their systems, validated by thermal hydraulic codes. To meet this requirement, the CATHARE code has been chosen as scientific computing tool. The work will consist in adapting the CATHARE code to helium at low temperatures and then to benchmark it with other thermal hydraulic codes used by the DRF (Direction de la Recherche Fondamentale), as well as with experimental data available at CEA Grenoble.
The study will be threefold. The first phase will be dedicated to a literature survey on the thermal hydraulics of helium, featured by closing equations for monophasic helium (friction and heat transfer coefficients). In a second step, the engineer will implement these laws in the code and perform some validations tests. The last part will focus a benchmark based on three applications: the study of a cryo-pump, the study of a supercritical helium discharge and the study of a superconducting cable.
Numerical quality analysis of simulation codes with CADNA, Verificarlo and Verrou
Numerical codes rely on floating-point arithmetic to represent real numbers and the operations applied to them. However, in general, real numbers cannot be exactly represented by floating-point numbers. The finite precision of the floating-point arithmetic may lead to round-off errors that may accumulate. With the increasing computational power, the algorithm complexification and the coupling of numerical codes, it is crucial to quantify the numerical robustness of an application or an algorithm.
CADNA [1], Verificarlo [2] and Verrou [3] are dedicated tools that allow estimating the round-off errors propagation and measuring the numerical accuracy of the obtained results. The objective of this work is to use these three tools on GYSELA [4, 5], a simulation code used to characterize the plasma dynamics in Tokamak, and PATMOS [6], a mini-app representative of a Monte Carlo neutron transport code. This analysis will be aimed at assessing the numerical robustness of these two applications or some of their algorithms. In addition to the analysis of the numerical quality, these tools will also be used to see whether it is possible to lower the precision (simple or even half precision instead of double) of some algorithms, thus improving the memory footprint and/or performances (vectorization, communications). Beyond the lessons learnt on the two analyzed codes, a second objective will be the elaboration of a methodology that could be more generic and be applied more broadly to other codes.
Development of multiphysics tools dedicated to the modeling of FSR and associated studies.
The sodium group of DM2S (department of CEA Saclay) develops numerical coupling tools in order to realize accidental case studies (fast transient). The physical domains concerned are neutronics, thermo-hydraulics and mechanics. The subject of this post-doc deals within this framework.
The aim is to carry out several studies: the integration of a coupling within the CORPUS platform, to carry out studies in order to test (and introduce) in the coupling the impact of the deformation of the assemblies by the Temperature on the flow of liquid sodium, the use of the neutronic cross sections generated by the code APOLLO3, the study of other accidental cases, and extend the modeling to the subchannel and pin scales.
Development of a computational framework dedicated to model order reduction by certified reduced basis method.
Many engineering fields require to solve numerically partial differential equations (PDE) modeling physical phenomenon.
When we focus on a mathematical model that describes the physical behavior of a system based on one or more parametrized PDEs (geometrical or physical parameters), it may be desirable to rapidly and reliably evaluate the output of the model (quantity of interest)
for different parameter values.
The real-time context, needed to perform command-control, and contexts asking many evaluations of model outputs (typically for optimization methods or uncertainty and sensitivity analysis) lend themselves perfectly.
The certified reduced basis method is an intrusive reduction method beacause, unkike non-intrusive methods, the reduction is based on the projection of operators associated to physical model PDEs.
This method allow to obtain rapidly, for a given set of parameter values, an approximation of the evaluation of the model output.
One of the strengths of the method is the "certified" aspect to estimate the approximation error of the model output evaluation.
The goal of the post-doctorate is to develop a computational framework for the certified reduced basis method. This framework should be based on the TRUST platform (https://sourceforge.net/projects/trust-platform/) developed at CEA and will be generic enough to be used to deal with different types of problems (linear or not, stationary or not, coercive or not...)
The framework will be used in the case of a two-fluid mixing model.
Cluster dynamic simulations of materials under irradiation
Alloys used in nuclear applications are subjected to neutron irradiation, which introduces large amounts of vacancy and interstitial defects. Over time, these defects migrate, recombine and agglomerate with minor alloying elements to form small clusters. This affects the mechanical properties of ferritic steels and weakens them. In this context, the microstuctural evolution is to be simulated using the rate equation cluster dynamic method. However, this approach becomes ineffecient when several minor alloying elements need being taken into account. The difficulty comes from the huge number of cluster variables to describe. The project aims at optimizing the code efficiency on a distributed parallel architecture by implementing parallelized vector and matrix functions from SUNDIALS library. This library is used to integrate the ordinary differential equation describing the reactions between clusters. Another aspect of the work is more theoretical and involves reformulating the non-linear root-finding problem by taking advantage of the reversibility of most chemical reactions. This property should facilitates the implementation of direct and gradients iterative sparse solvers for symmetric definite positive matrices, such as the multi-frontal Cholesky factorization and the conjugate gradient methods, respectively. One avenue of research will consists of combining direct and iterative solvers, using the former as a preconditioner of the latter.
Simulation of PEMFC flooding phenomena
The proton exchange membrane fuel cell (PEMFC) is now considered as a relevant solution for carbon-free electrical energy production, for both transport and stationary applications. The management of the fluids inside these cells has a significant impact on their performance and their durability. Flooding phenomena due to the accumulation of liquid water are known to impact the operation of the cells, causing performance drops and also damages that can be irreversible. With the use of thinner channels in ever more compact stacks, these phenomena are becoming more and more frequent. The objective of this post-doc is to progress in the understanding of flooding in PEMFCs. The work will consist in analyzing the link between the operating conditions, the design of the channels and the materials used in the cell. It will be based on a two-phase flow modeling approach at different scales, from the local scale at the channel-rib level, up to, via an upscaling approach, the level of the complete cell. The study will also be based on numerous experimental results obtained at the CEA or in the literature.
High entropy alloys determination (predictive thermodynamics and Machine learning) and their fast elaboration by Spark Plasma Sintering
The proposed work aims to create an integrated system combining a computational thermodynamic algorithm (CALPHAD-type (calculation of phase diagrams)) with a multi-objective algorithm (genetic, Gaussian or other) together with data mining techniques in order to select and optimize compositions of High entropy alloys in a 6-element system: Fe-Ni-Co-Cr-Al-Mo.
Associated with computational methods, fast fabrication and characterization methods of samples (hardness, density, grain size) will support the selection process. Optimization and validation of the alloy’s composition will be oriented towards two industrial use cases: structural alloys (replacement of Ni-based alloys) and corrosion protection against melted salts (nuclear application)
Design of new extractant molecules for uranium and plutonium separation
The subject of this postoctoral position is related to the optimization of the process used to separate uranium and plutonium from spent nuclear fuels. In the so called PUREX process currently in operation at La Hague reprocessing plant in France, the TBP (tri-n-butylphosphate) is used as extractant in the solvent extraction system. This molecule shows high affinity for uranium and plutonium at oxidation states VI and IV and allows to reach high decontamination factors versus fission products. Nevertheless, the separation of U from Pu requires the use of reducing and anti-nitrous reagents to allow the back-extraction of Pu(III). In order to improve the process, researches are under way to design new extractant molecules which would allow to separate U and Pu without redox chemistry and with high selectivity versus fission products (Ru, Tc, Cs, lanthanides, etc) and other actinides (especially Np). The objective of the postdoctoral associate will be to select the molecules, to determine synthesis routes and to perform their synthesis using equipment available in the LCPE laboratory (micro-wave, flash chromatography, NMR, HPLC-MS, GC-HRMS) at the CEA Marcoule.
Continuum models calibration strategy based on a 3D discrete approach
In order to develop an identification strategy for continuum constitutive models devoted to quasi-brittle materials, suited for structural analysis, often realized arbitrarily, a model based on the discrete element method has been formulated. The discrete model is used to compensate the lack of experimental data required to calibrate the continuum model. Thanks to intrinsic predispositions with respect to fracture mechanisms, the discrete model can be used easily, and its efficiency has been proved. However, only 2D simulations have been undertaken so far, mostly due to computational costs limitations.
A 2D framework reduces extensively analysis possibilites with such model, in particular for reinforced structures where 3D effects are predominant. The purpose of the present post-doctoral work is to extend to 3D the discrete approach already developped in 2D. The developments will be integrated in the FEA code CAST3M-CEA developped by DEN/DANS/DM2S/SEMT. In the mean time, the discrete model will be optimized using available tools, such as solvers, available in the CAST3M-CEA environment. Depending on the computational costs improvements, even complete structures simulations might be considered.
At the end of this work, the developed numerical tool will allow to extend the identification stragegy to constitutive models including 3D effects, such as steel/concrete interface models (confinement) and concrete model (dilatancy).
Improvement of microfluidic tools for kinetic data measurement
The development and modeling chemical processes require the acquisition of many thermodynamic and kinetic data . Conventional methods for measuring these data generally involve significant amounts of reagents. In particular for the reactive crystallisation, where the stochastic nature of nucleation requires the realization of a large number of experiments . The subject is to continue the work already done on the development of a dedicated chip to measure rapid nucleation kinetics . Firstly , the validity of kinetic measurements obtained by microfluidics technique will be evaluated and optimized based on well known and non- radioactive chemical systems . The microfluidic tool will then be used to study the sensitivity of these reactions to various operating parameters ( supersaturation , impurities , additives, etc. . ), before considering its transposition to nuclear processes such as decontamination of radioactive effluents. Finally, a new chip design could be proposed for the measurement of kinetics of liquid-liquid extraction , in connection with the development of new hydrometallurgical processes.