Determination of Kinetic Parameters for Heterogeneous Reaction System Employing Discrete Element Methods under HPC Platforms

Poster (2023, June 06)

The complex processes of heterogeneous reactions of granular materials such as occurring during metals-ore reduction or biomass gasification involve numerous physical phenomena. The combination of ... [more ▼]

The complex processes of heterogeneous reactions of granular materials such as occurring during metals-ore reduction or biomass gasification involve numerous physical phenomena. The combination of elevated temperature, complex flow, aggressive atmosphere and heterogeneous chemistry make it difficult to study these industrial processes. One of the most important aspects f heterogeneous reactions is to understand and quantify the evolution of the different transformations. For instance, during metal-oxides reduction processes, it is of high importance to quantify the rate at which the pure metal is formed. Nevertheless, it is almost impossible, by experimental means only, to separately observe, accurately quantify and gain insight into these mingled nonlinear physical and chemical processes. In the last decade, numerical simulation tools for particulate processes, such as the eXtended Discrete Element Method (XDEM), have become indispensable to study complex systems without the need of costly experimental practices. In the past, the XDEM has been employed to predict the reduction of tungsten trioxide (WO 3) in dry hydrogen (H2) atmospheres [1] and reduction of iron ores [2]. In the before-mentioned research works, it was employed kinetic data extracted from literature. On one hand, in these processes the kinetic data differ from each other. This is due to the fact that the experimental data in the literature is interpreted with lumped models and empirical models bonded to the specific experimental conditions. On the other hand, advanced simulation tools, such as XDEM, account for all the influencing phenomena (e.g. species and energy distribution, flow conditions, particles shape, rheological properties) constantly interacting in time and space. In these advanced simulation tools, each particle is treated and solved as individual entities and an accurate prediction of the species formation and transport in time and space is provided. Thus, in such advanced numerical tools, the reaction rate parameters representative of the kinetics alone of the involved chemical reactions must be employed. In this contribution, two XDEM simulation case studies accounting for the industrial reduction of WO 3 are presented. The first case study is employed to determine the reaction rate parameters of the four prevalent reduction steps (WO 3↔WO2.9↔WO2.72↔WO2↔W) upon the H 2 reduction of O3. Where the reaction rates are modeled following an Arrhenius law with two parameters per step i.e. pre-exponential factor and activation energy). The constituted optimization problem of minimization of error of the XDEM simulations vs experimental data, implemented and solved in a High Performance Computing (HPC) cluster, is presented and discussed. The determined parameters are later assessed by comparison to a secondly presented case study. [less ▲]

On the angular anisotropy of the randomly averaged magnetic neutron scattering cross section of nanoparticles

in IUCrJ (2023), 10(3), 261-269

The magnetic small-angle neutron scattering (SANS) cross section of dilute ensembles of uniformly magnetized and randomly oriented Stoner–Wohlfarth particles is calculated using the Landau–Lifshitz ... [more ▼]

The magnetic small-angle neutron scattering (SANS) cross section of dilute ensembles of uniformly magnetized and randomly oriented Stoner–Wohlfarth particles is calculated using the Landau–Lifshitz equation. The focus of this study is on the angular anisotropy of the magnetic SANS signal as it can be seen on a two-dimensional position-sensitive detector. Depending on the symmetry of the magnetic anisotropy of the particles (e.g. uniaxial, cubic), an anisotropic magnetic SANS pattern may result, even in the remanent state or at the coercive field. The case of inhomogeneously magnetized particles and the effects of a particle-size distribution and interparticle correlations are also discussed. [less ▲]

Generic role of the Dzyaloshinskii–Moriya interaction in nanocrystalline ferromagnets

in New Journal of Physics (2023), 25

Magnetic neutron scattering from spherical nanoparticles with Néel surface anisotropy: atomistic simulations

in Journal of Applied Crystallography (2022), 55(6), 1488-1499

Uniaxial polarization analysis of bulk ferromagnets: theory and first experimental results

in Journal of Applied Crystallography (2022), 55

Based on Brown’s static equations of micromagnetics, the uniaxial polarization of the scattered neutron beam of a bulk magnetic material is computed. The approach considers a Hamiltonian that takes into ... [more ▼]

Based on Brown’s static equations of micromagnetics, the uniaxial polarization of the scattered neutron beam of a bulk magnetic material is computed. The approach considers a Hamiltonian that takes into account the isotropic exchange interaction, the antisymmetric Dzyaloshinskii–Moriya interaction, magnetic anisotropy, the dipole–dipole interaction, as well as the effect of an applied magnetic field. In the high-field limit, the solutions for the magnetization Fourier components are used to obtain closed-form results for the spinpolarized SANS (small-angle neutron scattering) cross sections and the ensuing polarization. The theoretical expressions are compared with experimental data on a soft magnetic nanocrystalline alloy. The micromagnetic SANS theory provides a general framework for polarized real-space neutron methods, and it may open up a new avenue for magnetic neutron data analysis on magnetic microstructures. [less ▲]

Resolving the Complex Spin Structure in Fe-Based Soft Magnetic Nanocrystalline Material by Magnetic Small-Angle Neutron Scattering

in Neutron News (2022), 33(2), 15-17

Unraveling the magnetic softness in Fe–Ni–B-based nanocrystalline material by magnetic small-angle neutron scattering

in IUCrJ (2022), 9(1), 65-72

Small-angle neutron scattering by spatially inhomogeneous ferromagnets with a nonzero average uniaxial anisotropy

in Journal of Applied Crystallography (2022), 55

Magnetic order and disorder environments in superantiferromagnetic NdCu2 nanoparticles

in Scientific Reports (2022), 12

Magnetic small-angle neutron scattering - a powerful probe of the magnetization configuration

Scientific Conference (2021, October 16)