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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 379 records · Page 21
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

An interface-aware sub-scale dynamics multi-material cell model for solids with void closure and opening at all speeds

Here, we present a multi-material cell model (closure model) for demanding arbitrary Lagrangian-Eulerian (ALE) simulations of fluids and solids. It is based on the interface-aware sub-scale dynamics (IASSD) approach which utilizes the exact material interface geometry within the computational cell to calculate internal material interactions. Our formulation of the closure model also aims to improve the accuracy in low-speed impact events. Voids are used to represent ambient vacuum and internal free boundaries of the distinct materials. Void regions can close and open at contact surfaces, allowing a transition from contact physics to free motion in vacuum. The coupling of void closure and opening with a new formulation of the IASSD model for solids is tested on several one- and two-dimensional numerical examples, ranging from gas expansion in vacuum to planar and round object impacts at various speeds.

42 ENGINEERING↗
DOE OSTI2024

A new re-redistribution scheme for weighted state redistribution with adaptive mesh refinement

State redistribution (SRD) is a recently developed technique for stabilizing cut cells that result from finite-volume embedded boundary methods. SRD has been successfully applied to a variety of compressible and incompressible flow problems. When used in conjunction with adaptive mesh refinement (AMR), additional steps are needed to preserve the accuracy and conservation properties of the solution if the embedded boundary is not restricted to a single level of the mesh hierarchy. In this work, we extend the weighted state redistribution algorithm to cases where cut cells live at or near a coarse-fine interface within the domain. Here, we present numerical results that demonstrate that the algorithm is conservative when the coarse-fine interface intersects the embedded boundary. Additionally we compare the numerical solution of the Sod shock tube problem in an inclined cylinder with the analytic solution, and we compare the simulation of a shock hitting a cylindrical obstacle with experimental data. Finally we demonstrate the methodology for simulation of the multicomponent compressible Navier-Stokes equations in a piston-bowl geometry, and discuss the computational efficiency gained by not requiring the entire embedded boundary to be defined at the finest level.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Microstructure reconstruction of battery polymer separators by fusing 2D and 3D image data for transport property analysis

A new approach to generate high-fidelity 3D microstructure reconstructions by leveraging resolution and sample volume characteristics from 2D and 3D microscopy methods is presented here. This approach is employed to model the microstructure of a highly orthotropic polypropylene separator used in lithium-ion batteries, which have challenging multi-scale features of fibrils (<100 nm) and lamellae (>100 nm) to resolve in 3D. Phase contrast nano X-ray computed tomographic data are used to reconstruct the lamellae phase, while 2D scanning electron microscopy data are used to characterize sub-100 nm microstructure features such as the thin fibrils that are beyond the effective resolution of X-ray computed tomography. Fibril geometries are reconstructed stochastically based on the 2D higher resolution data, and integrated with the lamellae geometries in 3D space. Transport property analyses are performed to investigate the bias of microstructure models without considering the fibrils. A sensitivity study is also conducted to facilitate understanding of the relationship between microstructure characteristics and transport properties.

25 ENERGY STORAGE↗
DOE OSTI2026

Multinuclear Solid-State NMR and NMR Crystallography of Solid Forms of Creatine and Creatinine

Creatine is a performance-enhancing supplement with two widely available commercial solid forms, namely, creatine monohydrate (creatine·H 2 O) and creatine HCl, the latter of which does not have a reported crystal structure. Moreover, commercial formulations of creatine may contain creatinine, an undesired impurity phase resulting from the self-cyclization of creatine during manufacturing. Therefore, reliable methods for characterizing the different solid forms of creatine and detecting the presence of creatinine are essential. Herein, we address these challenges using 13 C, 15 N, and 35 Cl solid-state NMR (SSNMR) spectroscopy to obtain distinct spectral fingerprints for creatine·H 2 O and creatine HCl, along with creatinine and creatinine HCl. The acquisition of these SSNMR spectra offers a robust approach for both the rapid characterization of each solid form and the detection of the impurity phases. Additionally, quadrupolar NMR crystallography-guided crystal structure prediction (QNMRX-CSP) was applied for the de novo crystal structure determination of creatine HCl, which was validated by the subsequently determined single-crystal X-ray diffraction (SCXRD) structure. Finally, to investigate the relationship between NMR parameters and structural features, 13 C and 15 N chemical shifts and 35 Cl electric field gradient (EFG) tensors were computed from geometry-optimized structures of the four solid forms by using dispersion-corrected DFT-D2* methods. Finally, this integrative approach offers a powerful framework for advancing the structural understanding and quality control of creatine-based supplements and next-generation formulations, as well as a wide range of other solid pharmaceuticals and nutraceuticals.

NMR↗
DOE OSTI2020

Nickel(ii)-methyl complexes adopting unusual seesaw geometries

Here, we report four-coordinate nickel(II)-methyl complexes of tris-carbene borate ligands which adopt rare seesaw geometries. Experimental and computational results suggest the structural distortion from threefold symmetry results from a combination of electronic stabilization of the singlet state, strong field donors, and constrained angles from the chelating ligand.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Theoretical study of the electronic spectra of neutral and cationic NpO and NpO{sub 2}

The electronic spectra of neutral NpO and NpO{sub 2} as well as of their mono- (NpO{sup +}, NpO{sub 2}{sup +}) and dications (NpO{sup 2+}, NpO{sub 2}{sup 2+}) were studied using multiconfigurational relativistic quantum chemical calculations at the complete active space self-consistent field/CASPT2 level of theory taking into account spin-orbit coupling. The active space included 16 orbitals: all the 7s, 6d, and 5f orbitals of neptunium together with selected orbitals of oxygen. The vertical excitation energies on the ground state geometries have been computed up to ca. 35 000 cm{sup −1}. The gas-phase electronic spectra were evaluated on the basis of the computed Einstein coefficients at 298 K and 3000 K. The computed vertical transition energies show good agreement with previous condensed-phase results on NpO{sub 2}{sup +} and NpO{sub 2}{sup 2+}.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Explosively driven Richtmyer–Meshkov instability jet suppression and enhancement via coupling machine learning and additive manufacturing

The ability to control the behavior of fluid instabilities at material interfaces, such as the shock-driven Richtmyer–Meshkov instability, is a grand technological challenge with a broad number of applications ranging from inertial confinement fusion experiments to explosively driven shaped charges. In this work, we use a linear-geometry shaped charge as a means of studying methods for controlling material jetting that results from the Richtmyer–Meshkov instability. A shaped charge produces a high-velocity jet by focusing the energy from the detonation of high explosives. The interaction of the resulting detonation wave with a hollowed cavity lined with a thin metal layer produces the unstable jetting effect. By modifying the characteristics of the detonation wave prior to striking the lined cavity, the kinetic energy of the jet can be enhanced or reduced. Modifying the geometry of the liner material can also be used to alter jetting properties. We apply optimization methods to investigate several design parameterizations for both enhancing or suppressing the shaped-charge jet. This is accomplished using 2D and 3D hydrodynamic simulations to investigate the design space that we consider. We also apply new additive manufacturing methods for producing the shaped-charge assemblies, which allow for the experimental testing of complicated design geometries obtained through computational optimization. We present a direct comparison of our optimized designs with experimental results carried out at the High Explosives Application Facility at Lawrence Livermore National Laboratory.

36 MATERIALS SCIENCE↗
DOE OSTI2026

ML-Based Pebble Power Reconstruction for Pebble Bed Reactor Analysis

Pebble power reconstruction has been explored to complement the conventional homogenized modeling approach in pebble bed reactor (PBR) analysis, as detailed heterogeneous geometry calculations are computationally expensive. The random distribution of pebble fuels within the core challenges the application of conventional pin power reconstruction methods. To address this, we introduce a machine learning approach based on the transformer model, composed of encoder and decoder layers, to estimate the flux and power form functions for reconstructing individual pebble neutron fluxes and powers. The homogeneous neutron flux distribution within each spectral zone (SZ) is obtained from finite element solutions of global diffusion or transport calculations. Verification tests demonstrate that the trained transformer model accurately predicts power form functions over a range of conditions, including variations in pebble enrichment, location, type, SZ size, and burnup. In particular, verification using a three-dimensional PBR benchmark with burned pebbles shows good agreement in heterogeneous pebble power distributions between Griffin and Serpent. These results highlight the potential of applying conventional pin power reconstruction approaches to PBR cores with randomly distributed pebbles.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2014

SU-E-T-375: Passive Scattering to Pencil-Beam-Scanning Comparison for Medulloblastoma Proton Therapy: LET Distributions and Radiobiological Implications

Purpose: To compare the linear energy transfer (LET) distributions between passive scattering and pencil beam scanning proton radiation therapy techniques for medulloblastoma patients and study the potential radiobiological implications. Methods: A group of medulloblastoma patients, previously treated with passive scattering (PS) proton craniospinal irradiation followed by prosterior fossa or involved field boost, were selected from the patient database of our institution. Using the beam geometry and planning computed tomography (CT) image sets of the original treatment plans, pencil beam scanning (PBS) treatment plans were generated for the cranial treatment for each patient, with average beam spot size of 8mm (sigma in air at isocenter). 3-dimensional dose and LET distributions were calculated by Monte Carlo methods (TOPAS) both for the original passive scattering and new pencil beam scanning treatment plans. LET volume histograms were calculated for the target and OARs and compared for the two delivery methods. Variable RBE weighted dose distributions and volume histograms were also calculated using a variable dose and LET-based model. Results: Better dose conformity was achieved with PBS planning compared to PS, leading to increased dose coverage for the boost target area and decreased average dose to the structures adjacent to it and critical structures outside the whole brain treatment field. LET values for the target were lower for PBS plans. Elevated LET values for OARs close to the boosted target areas were noticed, due to end of range of proton beams falling inside these structures, resulting in higher RBE weighted dose for these structures compared to the clinical RBE value of 1.1. Conclusion: Transitioning from passive scattering to pencil beam scanning proton radiation treatment can be dosimetrically beneficial for medulloblastoma patients. LET–guided treatment planning could contribute to better decision making for these cases, especially for critical structures at close proximity to the boosted target area.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2022

Voronoi cell analysis: The shapes of particle systems

Many physical systems can be studied as collections of particles embedded in space, often evolving in time. Natural questions arise concerning how to characterize these arrangements—are they ordered or disordered? If they are ordered, how are they ordered and what kinds of defects do they possess? Voronoi tessellations, originally introduced to study problems in pure mathematics, have become a powerful and versatile tool for analyzing countless problems in pure and applied physics. Here we explain the basics of Voronoi tessellations and the shapes that they produce and describe how they can be used to characterize many physical systems.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2015

PBE–DFT theoretical study of organic photovoltaic materials based on thiophene with 1D and 2D periodic boundary conditions

Conjugated organic systems such as thiophene are interesting topics in the field of organic solar cells. We theoretically investigate π-conjugated polymers constituted by n units (n = 1–11) based on the thiophene (Tn) molecule. The computations of the geometries and electronic structures of these compounds are performed using the density functional theory (DFT) at the 6–31 G(d, p) level of theory and the Perdew–Burke–Eenzerhof (PBE) formulation of the generalized gradient approximation with periodic boundary conditions (PBCs) in one (1D) and two (2D) dimensions. Moreover, the electronic properties (HOCO, LUCO, E{sub gap}, V{sub oc}, and V{sub bi}) are determined from 1D and 2D PBC to understand the effect of the number of rings in polythiophene. The absorption properties—excitation energies (E{sub ex}), the maximal absorption wavelength (λ{sub max}), oscillator strengths, and light harvesting—efficiency are studied using the time-dependent DFT method. Our studies show that changing the number of thiophene units can effectively modulate the electronic and optical properties. On the other hand, our work demonstrates the efficiency of theoretical calculation in the PBCs.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Aerodynamic Drag Scoping Work.

This memo summarizes the aerodynamic drag scoping work done for Goodyear in early FY18. The work is to evaluate the feasibility of using Sierra/Low-Mach (Fuego) for drag predictions of rolling tires, particularly focused on the effects of tire features such as lettering, sidewall geometry, rim geometry, and interaction with the vehicle body. The work is broken into two parts. Part 1 consisted of investigation of a canonical validation problem (turbulent flow over a cylinder) using existing tools with different meshes and turbulence models. Part 2 involved calculating drag differences over plate geometries with simple features (ridges and grooves) defined by Goodyear of approximately the size of interest for a tire. The results of part 1 show the level of noise to be expected in a drag calculation and highlight the sensitivity of absolute predictions to model parameters such as mesh size and turbulence model. There is 20-30% noise in the experimental measurements on the canonical cylinder problem, and a similar level of variation between different meshes and turbulence models. Part 2 shows that there is a notable difference in the predicted drag on the sample plate geometries, however, the computational cost of extending the LES model to a full tire would be significant. This cost could be reduced by implementation of more sophisticated wall and turbulence models (e.g. detached eddy simulations - DES) and by focusing the mesh refinement on feature subsets with the goal of comparing configurations rather than absolute predictivity for the whole tire.

42 ENGINEERING↗
DOE OSTI2016

Additive Manufacturing of Polymers: Materials Opportunities and Emerging Applications

Additive manufacturing (AM) has enabled the rapid prototyping of structures with complex geometries constructed via computer aided design (CAD). In recent years, AM has extended beyond simple prototyping and has begun to play a role in the fabrication of active components, especially for applications that do not require materials with robust mechanical properties (i.e. electronic components and biomedical scaffolds). This report reviews the current state of 3D printing with respect to polymeric and composite materials, focusing on applications, printing processes, and material selection perspectives. A particular focus is placed on the polymer chemistry of additive manufacturing in order to elucidate current materials limitations, R&D trends and developmental opportunities. Some unconventional thermoset cure reactions are proposed for AM which may overcome current limitations. In addition, potential degradation characteristics of AM polymer materials and expected property variations in comparison with traditional processing are discussed, which draws attention to the complexity of the structure/processing/property relationships for the optimization of innovative materials. AM polymer manufacturing and 3D printing approaches hold tremendous promises as long as polymer chemistry, material physics and processing aspects (cure on demand) are jointly embraced within evolving research strategies.

36 MATERIALS SCIENCE↗
DOE OSTI2021

High-Altitude Burst Observed at Large Ground Ranges

The rise times computed by the author’s three-dimensional geomagnetic electromagnetic pulse (EMP) code MACSYNC for a high-altitude nuclear burst increase from a fraction of a shake under the burst to tens of shakes at a 1,000 km ground range (one shake equals 10 nanoseconds). Computations for similar geometries with the frequently used one-dimensional spherical EMP codes CHAP and HEMP show similar rise times under the burst, but rise times that are an order-of-magnitude shorter at large ground ranges. This difference is likely due to the inability of these codes to treat the three-dimensional aspect of the slanted EMP incidence on the atmosphere.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗
DOE OSTI2022

Cubit for MCNP Unstructured Mesh Analysis of Oktavian Benchmarks

The Monte Carlo N-Particle (MCNP) transport code developed by Los Alamos National Laboratory (LANL) can be used to transport various particles across user defined three dimensional (3D) geometries. Traditionally, these geometries are created as constructive solid geometry (CSG), involving the use of Boolean operators on defined surfaces to create 3D regions known as cells. A newer method of geometry definition in the MCNP code is unstructured mesh (UM) embedded within a CSG cell using the universe and fill repeated-structure features. An MCNP UM calculation requires an MCNP input file and mesh geometry file. The MCNP code cannot be used to generate UM geometry models. A computer-aided design (CAD) software is typically used to construct a solid geometry model, and a CAD file is then imported into a mesh generation software to prepare and generate a mesh model. Some mesh generation software packages have the ability to create a solid geometry and thus a separate CAD software for creating a CAD model is not needed. In this work, Cubit, a geometry creation and meshing software developed by Sandia National Laboratories, is used to construct UM models for MCNP simulations.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS1956

An Oil-Stream Photomicrographic Aeroscope for Obtaining Cloud Liquid-Water Content and Droplet Size Distributions in Flight

An airborne cloud aeroscope by which droplet size, size distribution, and liquid-water content of clouds can be determined has been developed and tested in flight and in wind tunnels with water sprays. In this aeroscope the cloud droplets are continuously captured in a stream of oil, which Is then photographed by a photomicrographic camera. The droplet size and size distribution can be determined directly from the photographs. With the droplet size distribution known, the liquid-water content of the cloud can be computed from the geometry of the aeroscope, the airspeed, and the oil-flow rate. The aeroscope has the following features: Data are obtained semi-automatically, and permanent data are taken in the form of photographs. A single picture usually contains a sufficient number of droplets to establish the droplet size distribution. Cloud droplets are continuously captured in the stream of oil, but pictures are taken at Intervals. The aeroscope can be operated in icing and non-icing conditions. Because of mixing of oil in the instrument, the droplet-distribution patterns and liquid-water content values from a single picture are exponentially weighted average values over a path length of about 3/4 mile at 150 miles per hour. The liquid-water contents, volume-median diameters, and distribution patterns obtained on test flights and in the Lewis icing tunnel are similar to previously published data.

Hacker, Paul T.↗
NASA NTRS1981

Cylindrical annulus models

The stability diagram for the atmospheric general circulation experiment (AGCE) was numerically determined. The cylindrical code of Warn-Varnas modified for linear stability and adapted to spherical geometry. The code computes axisymmetric basic states and then test their stability to zonal disturbances. The Warn-Varnas code and some of the basic state results are reported.

Leslie, F.↗
NASA NTRS1983

The magnetosphere of Uranus - Plasma sources, convection, and field configuration

It is suggested by qualitative considerations based on analogy with earth, Jupiter, and Saturn that the magnetosphere of Uranus may lack a plasma source able to produce significant internal currents, internal convection, and associated effects. A class of approximately self-consistent quantitative magnetohydrostatic equilibrium configurations for the case of a pole-on magnetosphere with variable plasma parameters is presently constructed in order to test this hypothesis by means of forthcoming Voyager measurements. The configurations that can be computed for the geometries of the magnetic field and of the tail current sheet, for a given distribution of plasma pressure, have a single, funnel-shaped polar cusp pointing into the solar wind and a cylindrical tail plasma sheet whose currents close within the tail, rather than on the tail magnetopause. Interconnection of interplanetary and magnetospheric fields yields a highly asymmetric tail-field configuration.

Voigt, G.-H.↗