Système de réaction-diffusion

Résumé

Un système de réaction-diffusion est un modèle mathématique qui décrit l'évolution des concentrations d'une ou plusieurs substances spatialement distribuées et soumises à deux processus : un processus de réactions chimiques locales, dans lequel les différentes substances se transforment, et un processus de diffusion qui provoque une répartition de ces substances dans l'espace. Cette description implique naturellement que de tels systèmes sont appliqués en chimie. Cependant, ils peuvent aussi décrire des phénomènes dynamiques de nature différente : la biologie, la physique, la géologie ou l'écologie sont des exemples de domaines où de tels systèmes apparaissent. Mathématiquement, les systèmes de réaction-diffusion sont représentés par des équations différentielles partielles paraboliques semi-linéaires qui prennent la forme générale de :\partial_t q = \underline{D} ,\Delta q + R(q) où chaque composante du vecteur \scriptstyle q(x,t) représente la concentrat

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https://fr.wikipedia.org/wiki/Syst%C3%A8me_de_r%C3%A9action-diffusion

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The concept of reaction variants and invariants for lumped reaction systems has been known for several decades. Its applications encompass model identification, data reconciliation, state estimation and control using kinetic models. In this thesis, the concept of variants and invariants is extended to distributed reaction systems and used to develop new applications to estimation, control and optimization. The thesis starts by reviewing the material and heat balances and the concept of variants and invariants for several lumped reaction systems. Different definitions of variants and invariants, in particular the vessel extents, are presented for the case of homogeneous reaction systems, and transformations to variants and invariants are obtained. The extension to systems with heat balance and mass transfer is also reviewed. The concept of extents is generalized to distributed reaction systems, which include many processes involving reactions and described by partial differential equations. The concept of extents and the transformation to extents are detailed for various configurations of tubular reactors and reactive separation columns, as well as for a more generic framework that is independent of the configuration. New developments of the extent-based incremental approach for model identification are presented. The approach, which compares experimental and modeled extents, results in maximum-likelihood parameter estimation if the experimental extents are uncorrelated and the modeled extents are unbiased. Furthermore, the identification problem can be reformulated as a convex optimization problem that is solved efficiently to global optimality. The estimation of unknown rates without the knowledge or the identification of the rate models is described. This method exploits the fact that the variants computed from the available measurements allow isolating the different rates. Upon using a Savitzky-Golay filter for differentiation of variants, one can show that the resulting rate estimator is optimal and obtain the error and variance of the rate estimates. The use of variants and invariants for reactor control is also considered. Firstly, offset-free control via feedback linearization is implemented using kinetic models. Then, it is shown how rate estimation can be used for control via feedback linearization without kinetic models. By designing an outer-loop feedback controller, the expected values of the controlled variables converge exponentially to their setpoints. This thesis presents an approach to speed up steady-state optimization, which takes advantage of rate estimation without rate models to speed up the estimation of steady state for imperfectly known dynamic systems with fast and slow states. Since one can use feedback control to speed up convergence of the fast part, rate estimation allows estimating the steady state of the slow part during transient operation. The application to dynamic optimization is also shown. Adjoint-free optimal control laws are computed for all the types of arcs in the solution. In the case of reactors, the concept of extents allows the symbolic computation of optimal control laws in a systematic way. A parsimonious input parameterization is presented, which approximates the optimal inputs well with few parameters. For each arc sequence, the optimal parameter values are computed via numerical optimization. The theoretical results are illustrated by simulated examples of reaction systems.

EPFL2018

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CO2-Driven diffusiophoresis and water cleaning: similarity solutions for predicting the exclusion zone in a channel flow

Mrudhula Baskaran

We investigate experimentally and theoretically diffusiophoretic separation of negatively charged particles in a rectangular channel flow, driven by CO2 dissolution from one side-wall. Since the negatively charged particles create an exclusion zone near the boundary where CO2 is introduced, we model the problem by applying a shear flow approximation in a two-dimensional configuration. From the form of the equations we define a similarity variable to transform the reaction-diffusion equations for CO2 and ions and the advection-diffusion equation for the particle distribution to ordinary differential equations. The definition of the similarity variable suggests a characteristic length scale for the particle exclusion zone. We consider height-averaged flow behaviors in rectangular channels to rationalize and connect our experimental observations with the model, by calculating the wall shear rate as functions of channel dimensions. Our observations and the theoretical model provide the design parameters such as flow speed, channel dimensions and CO2 pressure for the in-flow water cleaning systems.

ROYAL SOC CHEMISTRY2021

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Pin-by-Pin Treatment of LWR Cores with Cross Section Equivalence Procedures and Higher-Order Transport Methods

Petra Mala

This thesis presents a systematic study on the merits and limitations on using pin-by-pin resolution and transport theory based approaches for nuclear core design calculations. Starting from the lattice codes and an optimal cross section generation scheme, it compares different methods, transport approximations, and spatial discretizations used in pin-by-pin homogenized codes. It is in the interest of nuclear power plant operators to employ more heterogeneous core loadings in order to improve the fuel utilization and decrease the amount of spent fuel. This necessarily increases the requirements on the accuracy of the computation tools used for the core design and safety analysis. One possibility is employing 3D core solvers with higher spatial resolution, e.g. pin-cell wise. The comparison of several lattice codes indicates that already the proper generation of diffusion coefficients and higher-order scattering moments for pin-cell geometry is not straightforward. Out of three available lattice codes, two generated unphysical diffusion coefficient when using the inscatter approximation, while the last code was not able to provide the higher scattering moments. Several few-assembly test cases with either high neutron leakage effects or MOX/uranium interfaces showed that the quality of the results of diffusion and SP3 solvers depends critically on the choice of the diffusion coefficient: in the outscatter approximation, it can cause major deviations, while the inscatter seems overall more adequate. Regarding the transport solvers, results obtained with the SN solver DORT showed very good performance for MOX/uranium interfaces, but major deviations occurred for problems with large power gradients. On the other hand, the MOC solver nTRACER showed in all cases small average error, but 2 - 3 % error around the interface of different assemblies. A study on spatial discretization indicated that the finite difference method applied on pin-cells does not properly capture the big flux changes between MOX and uranium fuel, while the nodal expansion method is more accurate but too slow. It was suggested to use the finite difference method with finer mesh in the outer assembly pin-cells, which increases the required computation time by only 50 % and decreases the pin power errors below 1 % with respect to lattice code results. Due to some problems which were observed with the available diffusion/SP3 solvers, a new SP3 solver was implemented in the DORT-TD platform. Several core tests showed that the SP3 pin-by-pin solver can significantly outperform the state-of-the-art nodal solver SIMULATE-5, in particular for reactor cores with inserted control rods. Finally, the pin-by-pin solvers were coupled to a depletion solver. For that, an accurate and fast interpolation routine had to be implemented. The obtained results of full-cycle depletion with complex core loading showed very good performance in comparison to a heterogeneous transport-based fine-group calculations.

EPFL2018

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EPFL2018

Pin-by-Pin Treatment of LWR Cores with Cross Section Equivalence Procedures and Higher-Order Transport Methods

Petra Mala

EPFL2018