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At least 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Prediction of Redox Potentials for U, Np, Pu, and Am in Aqueous Solution

The redox properties of the actinides in aqueous solution are important for fuel production/reprocessing and understanding the environmental impact of nuclear waste. The redox potentials for U, Np, Pu, and Am in oxidation states from 0 up to VII (as appropriate) in aqueous solutions have been predicted at the density functional theory level with the B3LYP functional, Stuttgart small core pseudopotential basis sets for the actinides, and explicit (30H 2 O molecules)/implicit treatment of the aqueous solvent using the self-consistent reaction field COSMO and SMD approaches for the implicit solvation. The predictions of the structural parameters of clusters incorporating first and second solvation shells are consistent with the available experimental data., Our results are typically within 0.2 V of the available experimental data using two explicit solvation shells with an implicit solvent model. The use of the PW91 functional substantially improved the prediction of the Pu(VI/V) redox couple. The redox couples for An(VI/IV) and An(V/IV) which involve the addition of protons and removal of the actinyl oxygens led to slightly larger differences from experiment. Here, the An(IV/0) and An(III/0) couples were reliably predicted with our approach. Predictions of the unknown An(II/I) redox potentials were negative, consistent with expectations, and predictions for unknown An(VII/VI), An(III/II), and An(II/0) redox couples improve prior estimates.

Actinides↗
DOE OSTI2025

Magnetism in EuAlSi and the Eu 1−𝑥 ⁢Sr 𝑥 ⁢ AlSi solid solution solid solution

The magnetic properties of EuAlSi, a compound comprising a honeycomb lattice of Al/Si atoms and a triangular lattice of Eu atoms, are presented. By means of single-crystal x-ray diffraction, we find that EuAlSi crystallizes in an AlB 2 -type structure with space group 𝑃⁢6/mmm and unit cell parameters 𝑎 = 4.2229⁢ (10) ⁢Å and 𝑐 = 4.5268 ⁢(12)⁢ Å. Our magnetic measurements indicate that EuAlSi is a soft ferromagnetic material with 𝑇 Curie = 25.8 K. The susceptibility follows the Curie-Weiss law at high temperatures, which allowed us to determine the paramagnetic Curie temperature 𝜃 𝑃 = 36.2 ⁢(1) ⁢K and an effective magnetic moment 𝜇 eff = 8.07 ⁢(1)⁢ µ 𝐵 /Eu. This value is in agreement with the theoretical value of 7.9 µ 𝐵 for Eu 2+ free ion. Moreover, we have prepared the Eu 1−𝑥 ⁢Sr 𝑥 ⁢ AlSi solid solution, where the atoms in the triangular lattice were systematically exchanged, in order to study the evolution of the collective quantum properties from the ferromagnetic EuAlSi toward the superconducting SrAlSi. Across the Eu 1−𝑥 ⁢Sr 𝑥 AlSi solid solution, the unit cell parameters change linearly, following Vegard’s law, and making the system reliable for studying composition dependence of the interplay between the crystal structure and physical properties. As the Sr content increases, i.e., 𝑥 increases, we note a consistent reduction of 𝜇 eff and 𝑇 Curie . Long-range magnetic order in Eu 1−𝑥 ⁢Sr 𝑥 ⁢ AlSi persists up to 𝑥 = 0.95, whereas superconductivity is only observed for samples with 𝑥 > 0.97.

Walicka, Dorota I. [University of Geneva (Switzerl↗
DOE OSTI2024

Molecular dynamics study of hydrogen Cottrell atmosphere in aluminum: Influence of solute-solute interactions in the dislocation core

Cottrell atmospheres form when solute atoms segregate to dislocations, and is one of the most basic processes by which solutes alter mechanical properties of materials. In the case of hydrogen, Cottrell atmospheres are believed to contribute to hydrogen embrittlement. Here, in this study, we use direct molecular dynamics simulations to study the formation of hydrogen Cottrell atmospheres around edge dislocations in aluminum. Using coarse-graining techniques, we resolve the temporal and spatial evolution of the hydrogen concentration field. By comparing our results with theories of Cottrell atmosphere formation and thermodynamics, we show that a repulsive, concentration-dependent H-H interaction reduces the peak atmosphere concentration at the dislocation core. Furthermore, this interaction differs significantly from the H-H interaction that is experienced in the bulk away from a dislocation.

Aluminum↗
NASA NTRS1974

Radiative transfer in highly scattering materials - numerical solution and evaluation of approximate analytic solutions

Numerical solutions for radiative transport in a class of anisotropically scattering materials are presented. Conditions for convergence and divergence of the iterative method are given and supported by computed results. The relation of two flux theories to the equation of radiative transfer for isotropic scattering is discussed. The adequacy of the two flux approach for the reflectance, radiative flux and radiative flux divergence of highly scattering media is evaluated with respect to solutions of the radiative transfer equation.

Weston, K. C.↗
NASA NTRS1999

High-Resolution Genuinely Multidimensional Solution of Conservation Laws by the Space-Time Conservation Element and Solution Element Method

In this overview paper, we review the basic principles of the method of space-time conservation element and solution element for solving the conservation laws in one and two spatial dimensions. The present method is developed on the basis of local and global flux conservation in a space-time domain, in which space and time are treated in a unified manner. In contrast to the modern upwind schemes, the approach here does not use the Riemann solver and the reconstruction procedure as the building blocks. The drawbacks of the upwind approach, such as the difficulty of rationally extending the 1D scalar approach to systems of equations and particularly to multiple dimensions is here contrasted with the uniformity and ease of generalization of the Conservation Element and Solution Element (CE/SE) 1D scalar schemes to systems of equations and to multiple spatial dimensions. The assured compatibility with the simplest type of unstructured meshes, and the uniquely simple nonreflecting boundary conditions of the present method are also discussed. The present approach has yielded high-resolution shocks, rarefaction waves, acoustic waves, vortices, ZND detonation waves, and shock/acoustic waves/vortices interactions. Moreover, since no directional splitting is employed, numerical resolution of two-dimensional calculations is comparable to that of the one-dimensional calculations. Some sample applications displaying the strengths and broad applicability of the CE/SE method are reviewed.

Himansu, Ananda↗
NASA NTRS1986

Transonic Navier-Stokes wing solution using a zonal approach. Part 1: Solution methodology and code validation

A fast diagonalized Beam-Warming algorithm is coupled with a zonal approach to solve the three-dimensional Euler/Navier-Stokes equations. The computer code, called Transonic Navier-Stokes (TNS), uses a total of four zones for wing configurations (or can be extended to complete aircraft configurations by adding zones). In the inner blocks near the wing surface, the thin-layer Navier-Stokes equations are solved, while in the outer two blocks the Euler equations are solved. The diagonal algorithm yields a speedup of as much as a factor of 40 over the original algorithm/zonal method code. The TNS code, in addition, has the capability to model wind tunnel walls. Transonic viscous solutions are obtained on a 150,000-point mesh for a NACA 0012 wing. A three-order-of-magnitude drop in the L2-norm of the residual requires approximately 500 iterations, which takes about 45 min of CPU time on a Cray-XMP processor. Simulations are also conducted for a different geometrical wing called WING C. All cases show good agreement with experimental data.

Flores, J.↗
NASA NTRS1986

Transonic Navier-Stokes wing solution using a zonal approach. Part 1: Solution methodology and code validation

A fast diagonalized Beam-Warming algorithm is coupled with a zonal approach to solve the three dimensional Euler/Navier-Stokes equations. The computer code, called Transonic Navier-Stokes (TNS), uses a total of four zones for wing configurations (or can be extended to complete aircraft configurations by adding zones). In the inner blocks near the wing surface, the thin-layer Navier-Stokes equations are solved, while in the outer two blocks the Euler equations are solved. The diagonal algorithm yields a speedup of as much as a factor of 40 over the original algorithm/zonal method code. The TNS code, in addition, has the capability to model wind tunnel walls. Transonic viscous solutions are obtained on a 150,000-point mesh for a NACA 0012 wing. A three-order-of-magnitude drop in the L2-norm of the residual requires approximately 500 iterations, which takes about 45 min of CPU time on a Cray-XMP processor. Simulations are also conducted for a different geometrical wing called WING C. All cases show good agreement with experimental data.

Flores, J.↗
NASA NTRS1987

Elastic interaction of a crack with a microcrack array. I - Formulation of the problem and general form of the solution. II - Elastic solution for two crack configurations (piecewise constant and linear approximations)

The elastic interactions of a two-dimensional configuration consisting of a crack with an array of microcracks located near the tip are studied. The general form of the solution is based on the potential representations and approximations of tractions on the microcracks by polynomials. In the second part, the technique is applied to two simple two-dimensional configurations involving one and two microcracks. The problems of stress shielding and stress amplification (the reduction or increase of the effective stress intensity factor due to the presence of microcracks) are discussed, and the refinements introduced by higher order polynomial approximations are illustrated.

Chudnovsky, A.↗