Molecular Dynamics Simulations of Lead and Lithium in Liquid Phase

Pb17Li is today a reference breeder material in diverse fusion R&D programs worldwide. Extracting dynamic and structural properties of liquid LiPb mixtures via molecular dynamics simulations, represent a crucial step for multiscale modeling efforts in order to understand the suitability of this compound for future Nuclear Fusion technologies. At present a Li-Pb cross potential is not available in the literature. Here we present our first results on the validation of two semi-empirical potentials for Li and Pb in liquid phase. Our results represent the establishment of a solid base as a previous but crucial step to implement a LiPb cross potential. Structural and thermodynamical analyses confirm that the implemented potentials for Li and Pb are realistic to simulate both elements in the liquid phase.

Isotopic prediction simulations applied to high burnup samples irradiated in VANDELLÓS-II Reactor core

Isotopic content assessment has a paramount importance for safety and storage reasons. During the latest years, a great variety of codes have been developed to perform transport and decay calculations, but only those that couple both in an iterative manner achieve an accurate prediction of the final isotopic content of irradiated fuels. Needless to say, them all are supposed to pass the test of the comparison of their predictions against the corresponding experimental measures.

Molecular dynamics simulations of lead and lithium in liquid phase

Pb17Li is today a reference breeder material in diverse fusion R&D programs worldwide. Extracting dynamic and structural properties of liquid LiPb mixtures via molecular dynamics simulations, represent a crucial step for multiscale modeling efforts in order to understand the suitability of this compound for future Nuclear Fusion technologies. At present a Li-Pb cross potential is not available in the literature. Here we present our first results on the validation of two semi-empirical potentials for Li and Pb in liquid phase. Our results represent the establishment of a solid base as a previous but crucial step to implement a LiPb cross potential. Structural and thermodynamical analyses confirm that the implemented potentials for Li and Pb are realistic to simulate both elements in the liquid phase.

New simulations to qualify eutectic lithium-lead as breeder material

Pb17Li is today a reference breeder material in diverse fusion R&D programs worldwide. One of the main issues is the problem of liquid metals breeder blanket behavior. The knowledge of eutectic properties like optimal composition, physical and thermodynamic behavior or diffusion coefficients of Tritium are extremely necessary for current designs. In particular, the knowledge of the function linking the tritium concentration dissolved in liquid materials with the tritium partial pressure at a liquid/gas interface in equilibrium, CT =f(PT ), is of basic importance because it directly impacts all functional properties of a blanket determining: tritium inventory, tritium permeation rate and tritium extraction efficiency. Nowadays, understanding the structure and behavior of this compound is a real goal in fusion engineering and materials science. Atomistic simulations of liquids can provide much information; not only supplementing experimental data, but providing new tests of theories and ideas, making specific predictions that require experimental tests, and ultimately helping to a deeper understanding

Determination of the mechanical properties of corn grains and olive fruits required in DEM simulations

Discrete element method (DEM) is a numerical technique widely used for simulating the mechanical behavior of granular materials involved in many food and agricultural industry processes. Additionally, this technique is also a powerful tool to understand many complex phenomena related to the mechanics of granular materials. However, to make use of the potential of this technique it is necessary to develop DEM models capable of representing accurately the reality. For that, among some other questions, it is essential that the values of the microscopic material properties used to define the numerical model are accurately determined.

Frequency-dependent opacity calculations for radiation transport simulations

We will present recent developments in the calculation of opacity tables suitable for including in the radiation hydrodynamic code ARWEN [1] to study processes like ICF or X-ray secondary sources. For these calculations we use the code BiG BART in LTE conditions, with self-consistent data generated with the Flexible Atomic Code (FAC) [2]. Non-LTE effects are approximately taken into account by means of the improved RADIOM model [3], which makes use of existing LTE data tables.

Analysis and comparison of the national and regional emission inventories for the Greater Madrid Region through air quality simulations

Este trabajo presenta un análisis y una metodología para la armonización de inventarios de emisiones utilizados en modelos de calidad del aire.

Techniques to accelerate convergence of stress-controlled molecular dynamics simulations of dislocation motion

Dislocation mobility —the relation between applied stress and dislocation velocity—is an important property to model the mechanical behavior of structural materials. These mobilities reflect the interaction between the dislocation core and the host lattice and, thus, atomistic resolution is required to capture its details. Because the mobility function is multiparametric, its computation is often highly demanding in terms of computational requirements. Optimizing how tractions are applied can be greatly advantageous in accelerating convergence and reducing the overall computational cost of the simulations. In this paper we perform molecular dynamics simulations of ½ 〈1 1 1〉 screw dislocation motion in tungsten using step and linear time functions for applying external stress. We find that linear functions over time scales of the order of 10–20 ps reduce fluctuations and speed up convergence to the steady-state velocity value by up to a factor of two.

3D hp-adaptive finite element simulations of a magic-T electromagnetic waveguide structure

This paper employs a 3D hp self-adaptive grid-refinement finite element strategy for the solution of a particular electromagnetic waveguide structure known as Magic-T. This structure is utilized as a power divider/combiner in communication systems as well as in other applications. It often incorporates dielectrics, metallic screws, round corners, and so on, which may facilitate its construction or improve its design, but significantly difficult its modeling when employing semi-analytical techniques. The hp-adaptive finite element method enables accurate modeling of a Magic-T structure even in the presence of these undesired materials/geometries. Numerical results demonstrate the suitability of the hp-adaptive method for modeling a Magic-T rectangular waveguide structure, delivering errors below 0.5% with a limited number of unknowns. Solutions of waveguide problems delivered by the self-adaptive hp-FEM are comparable to those obtained with semi-analytical techniques such as the Mode Matching method, for problems where the latest methods can be applied. At the same time, the hp-adaptive FEM enables accurate modeling of more complex waveguide structures.

A method for incorporating residual stresses into patient-specific finite element simulations of arteries with an example on AAAs

Through progress in medical imaging, image analysis and finite element (FE) meshing tools it is now possible to extract patient-specific geometries from medical images of abdominal aortic aneurysms(AAAs), and thus to study clinically-relevant problems via FE simulations. Such simulations allow additional insight into human physiology in both healthy and diseased states. Medical imaging is most often performed in vivo, and hence the reconstructed model geometry in the problem of interest will represent the in vivo state, e.g., the AAA at physiological blood pressure. However, classical continuum mechanics and FE methods assume that constitutive models and the corresponding simulations begin from an unloaded, stress-free reference condition.

RANS simulations of wind flow at the Bolund experiment

As part of their development, the predictions of numerical wind flow models must be compared with measurements in order to estimate the uncertainty related to their use. Of course, the most rigorous such comparison is under blind conditions. The following paper includes a detailed description of three different wind flow models, all based on a Reynolds-averaged Navier-Stokes approach and two-equation k-ε closure, that were tested as part of the Bolund blind comparison (itself based on the Bolund experiment which measured the wind around a small coastal island). The models are evaluated in terms of predicted normalized wind speed and turbulent kinetic energy at 2 m and 5 m above ground level for a westerly wind direction. Results show that all models predict the mean velocity reasonably well; however accurate prediction of the turbulent kinetic energy remains achallenge.

Bare-tether sheath and current: comparison of asymptotic theory and kinetic simulations in stationary plasma

Analytical expressions for current to a cylindrical Langmuir probe at rest in unmagnetized plasma are compared with results from both steady-state Vlasov and particle-in-cell simulations. Probe bias potentials that are much greater than plasma temperature (assumed equal for ions and electrons), as of interest for bare conductive tethers, are considered. At a very high bias, both the electric potential and the attracted-species density exhibit complex radial profiles; in particular, the density exhibits a minimum well within the plasma sheath and a maximum closer to the probe. Excellent agreement is found between analytical and numerical results for values of the probe radiusR close to the maximum radius Rmax for orbital-motion-limited (OML) collection at a particular bias in the following number of profile features: the values and positions of density minimum and maximum, position of sheath boundary, and value of a radius characterizing the no-space-charge behavior of a potential near the high-bias probe. Good agreement between the theory and simulations is also found for parametric laws jointly covering the following three characteristic R ranges: sheath radius versus probe radius and bias for Rmax; density minimum versus probe bias for Rmax; and (weakly bias-dependent) current drop below the OML value versus the probe radius for R > Rmax.

Analysis of microscopic magnitudes of radiative blast waves launched in xenon clusters with collisional-radiative steady-state simulations

Radiative shock waves play a pivotal role in the transport energy into the stellar medium. This fact has led to many efforts to scale the astrophysical phenomena to accessible laboratory conditions and their study has been highlighted as an area requiring further experimental investigations. Low density material with high atomic mass is suitable to achieve radiative regime, and, therefore, low density xenon gas is commonly used for the medium in which the radiative shocks such as radiative blast waves propagate. In this work, by means of collisional-radiative steady-state calculations, a characterization and an analysis of microscopic magnitudes of laboratory blast waves launched in xenon clusters are made. Thus, for example, the average ionization, the charge state distribution, the cooling time or photon mean free paths are studied. Furthermore, for a particular experiment, the effects of the self-absorption and self-emission in the specific intensity emitted by the shock front and that is going through the radiative precursor are investigated. Finally, for that experiment, since the electron temperature is not measured experimentally, an estimation of this magnitude is made both for the shock shell and the radiative precursor.

Non-Maxwellian electron distributions in time-dependent simulations of low-Z materials illuminated by a high-intensity X-ray laser

The interaction of high intensity X-ray lasers with matter is modeled. A collisional-radiative timedependent module is implemented to study radiation transport in matter from ultrashort and ultraintense X-ray bursts. Inverse bremsstrahlung absorption by free electrons, electron conduction or hydrodynamic effects are not considered. The collisional-radiative system is coupled with the electron distribution evolution treated with a Fokker-Planck approach with additional inelastic terms. The model includes spontaneous emission, resonant photoabsorption, collisional excitation and de-excitation, radiative recombination, photoionization, collisional ionization, three-body recombination, autoionization and dielectronic capture. It is found that for high densities, but still below solid, collisions play an important role and thermalization times are not short enough to ensure a thermal electron distribution. At these densities Maxwellian and non-Maxwellian electron distribution models yield substantial differences in collisional rates, modifying the atomic population dynamics.

Determination and analysis of plasma radiative properties for numerical simulations of laboratory radiative blast waves launched in xenon clusters

Radiative shock waves play a pivotal role in the transport energy into the stellar medium. This fact has led to many efforts to scale the astrophysical phenomena to accessible laboratory conditions and their study has been highlighted as an area requiring further experimental investigations. Low density material with high atomic mass is suitable to achieve radiative regime, and, therefore, low density xenon plasmas are commonly used for the medium in which the radiative shocks propagate. The knowledge of the plasma radiative properties is crucial for the correct understanding and for the hydrodynamic simulations of radiative shocks. In this work, we perform an analysis of the radiative properties of xenon plasmas in a range of matter densities and electron temperatures typically found in laboratory experiments of radiative shocks launched in xenon plasmas. Furthermore, for a particular experiment, our analysis is applied to make a diagnostics of the electron temperatures of the radiative shocks since they could not be experimentally measured