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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 1,423 records · Page 79

Successive Magnetic-Field-Induced Transitions and Colossal Magnetoelectric Effect in Ni 3 TeO 6

In this paper, we report the discovery of a metamagnetic phase transition in a polar antiferromagnet Ni 3 TeO 6 that occurs at 52 T. The new phase transition accompanies a colossal magnetoelectric effect, with a magnetic-field-induced polarization change of 0.3 μC/cm 2 , a value that is 4 times larger than for the spin-flop transition at 9 T in the same material, and also comparable to the largest magnetically induced polarization changes observed to date. Via density-functional calculations we construct a full microscopic model that describes the data. We model the spin structures in all fields and clarify the physics behind the 52 T transition. The high-field transition involves a competition between multiple different exchange interactions which drives the polarization change through the exchange-striction mechanism. Finally, the resultant spin structure is rather counterintuitive and complex, thus providing new insights on design principles for materials with strong magnetoelectric coupling.

36 MATERIALS SCIENCE↗

Global and Local Connectivities Describe Hydrogen Intercalation in Metal Oxides

We introduce global connectivity, Ω, which quantifies the detailed connectivity of a material and accurately captures reactivity behavior. Here, we demonstrate that combining global and local connectivity describes how metal oxides interact with hydrogen. Blending density functional theory, graph theory, and machine learning we built a reactivity model which accurately predicts hydrogen intercalation potentials of different metal oxides experimentally measured in the lab. The use of global connectivity can accelerate materials design through the development of novel structure-property relationships.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

cheny-lanl/PreMevE-MEO-2024

This package contains R&D python codes that can nowcast >2 MeV electron distributions in the Earth's outer radiation belt, using LANL's GPS electron data (publicly available) as the primary driver. Functions of this PreMevE-MEO model has been described with details in a manuscript titled "PreMevE-MEO: Predicting Ultra-relativistic Electrons Using Observations from GPS Satellites" (LA-UR-24-23843), which has been submitted to Space Weather Journal.

Chen, Yue↗

Empirical Relations between Size Parameters of Ice Hydrometeor Populations and Radar Reflectivity

Empirical power-law relations between the equivalent radar reflectivity factor Z e and the slope parameter of the gamma function Λ (i.e., Λ = cZ $^{d}_{e}$ used to describe ice hydrometeor size distributions) are derived. The Λ parameter can also be considered as a size parameter since it is proportional to the inverse of the hydrometeor characteristic size, which is an important geophysical parameter describing the entire distribution. Two datasets from two-dimensional microphysical probes, collected during aircraft flights in subtropical and midlatitude regions, were used to obtain Λ by fitting measured size distributions. Reflectivity for different radar frequencies was calculated from microphysical probe data by using nonspherical-particle models. The derived relations have exponent d values that are approximately from -0.35 to -0.40, and the prefactors c are approximately between 30 and 55 (Λ: cm -1 ; Z e : mm 6 m -3 ). There is a tendency for d and c to decrease when radar frequency increases from K u band (~14 GHz) to W band (~94 GHz). Correlation coefficients between Z e and Λ can be very high (~0.8), especially for lower frequencies. Such correlations are similar to those for empirical relations between reflectivity and ice water content (IWC), which are used in many modeling and remote sensing applications. Close correspondences of reflectivity to both Λ and IWC are due to a relatively high correlation between these two microphysical parameters. Finally, expected uncertainties in estimating Λ from reflectivity could be as high as a factor of 2, although estimates at lower radar frequencies are more robust. Stratifying retrievals by temperature could result in relatively modest improvement of Λ estimates.

54 ENVIRONMENTAL SCIENCES↗

Compositional simulation of hydrocarbon recovery from oil shale reservoirs with diverse initial saturations of fluid phases by various thermal processes

We have studied the hydrocarbon production from oil shale reservoirs filled with diverse initial saturations of fluid phases by implementing numerical simulations of various thermal in-situ upgrading processes. We use our in-house fully functional, fully implicit, and non-isothermal simulator, which describes the in-situ upgrading processes and hydrocarbon recovery by multiphase-multicomponent systems. We have conducted two sets of simulation cases—five-spot well pattern problems and Shell In-situ Conversion Process (ICP) problems. In the five-spot well pattern problems, we have analyzed the effects of initial fluid phase that fills the single-phase reservoir and thermal processes by four cases—electrical heating in the single-phase-aqueous reservoir, electrical heating in the single-phase-gaseous reservoir, hot water injection in the single-phase-aqueous reservoir, and hot CO 2 -injection in the single-phase-gaseous reservoir. In the ICP problems, we have analyzed the effects of initial saturations of fluid phases that fill two-phase-aqueous-and-gaseous reservoir by three cases—initial aqueous phase saturations of 0.16, 0.44, and 0.72. Through the simulation cases, system response and production behavior including temperature profile, kerogen fraction profile, evolution of effective porosity and absolute permeability, phase production, and product selectivity are analyzed. In the five-spot well pattern problems, it is found that the hot water injection in the aqueous phase reservoir shows the highest total hydrocarbon production, but also shows the highest water-oil-mass-ratio. Productions of phases and components show very different behavior in the cases of electrical heating in the aqueous phase reservoir and the gaseous phase reservoir. In the ICP problems, it is found that the speed of kerogen decomposition is almost identical in the cases, but the production behavior of phases and components is very different. It is found that more liquid organic phase has been produced in the case with the higher initial saturation of aqueous phase by the less production of gaseous phase.

04 OIL SHALES AND TAR SANDS↗

Response induction coil magnetometers to perturbations in orientation

© 1996-2018 Society of Exploration Geophysicists. All rights reserved. We explore the data collected by a 3-component induction coil magnetometer system with respect to motion of the instruments in earths static magnetic field. The sensitivtiy of the inductiuon coil magnetometer leads to unprecediented accuracy on tilt measurements. We model the signals observed during seismic events as being perturbations in coil orientation. In theory, these perturbations can include ground roll, ocean motion, nearby cultural seismicity, or any other field with a tilting effect. Using data from a magnetic observatory near Parkfield CA we invert several time series of coil data during different levels of seismic activity in an attempt to determine the magnitudes of rotation at which our model accurately describes the coil data. Finally, we explore the transfer function between the coils and nearby seismic instruments (accelerometers, tiltmeters, and velocity seismometers).

Kappler, K↗

Small molecule inhibitors reveal PTK6 kinase is not an oncogenic driver in breast cancers

Protein tyrosine kinase 6 (PTK6, or BRK) is aberrantly expressed in breast cancers, and emerging as an oncogene that promotes tumor cell proliferation, migration and evasion. Both kinase-dependent and -independent functions of PTK6 in driving tumor growth have been described, therefore targeting PTK6 kinase activity by small molecule inhibitors as a therapeutic approach to treat cancers remains to be validated. In this study, we identified novel, potent and selective PTK6 kinase inhibitors as a means to investigate the role of PTK6 kinase activity in breast tumorigenesis. We report here the crystal structures of apo-PTK6 and inhibitor-bound PTK6 complexes, providing the structural basis for small molecule interaction with PTK6. The kinase inhibitors moderately suppress tumor cell growth in 2D and 3D cell cultures. However, the tumor cell growth inhibition shows neither correlation with the PTK6 kinase activity inhibition, nor the total or activated PTK6 protein levels in tumor cells, suggesting that the tumor cell growth is independent of PTK6 kinase activity. Furthermore, in engineered breast tumor cells overexpressing PTK6, the inhibition of PTK6 kinase activity does not parallel the inhibition of tumor cell growth with a >500-fold shift in compound potencies (IC 50 values). Overall, these findings suggest that the kinase activity of PTK6 does not play a significant role in tumorigenesis, thus providing important evidence against PTK6 kinase as a potential therapeutic target for breast cancer treatment.

60 APPLIED LIFE SCIENCES↗

Simulation of the dynamics of gas mixtures during plasma processing in the C75 Cavity

Plasma processing using a mixture of noble gas and oxygen is a technique that is currently being used to reduce field emission and multipacting in accelerating cavities. Plasma is created inside the cavity when the gas mixture is exposed to an electromagnetic field that is generated by applying RF power through the fundamental power or higher-order mode couplers. Oxygen ions and atomic oxygen are created in the plasma which breaks down the hydrocarbons on the surface of the cavity and the residuals from this process are removed as part of the process gas flow. Removal of hydrocarbons from the surface increases the work function and reduces the secondary emission coefficient. This work describes the initial results of plasma simulation, which provides insight into the ignition process, distribution of different species, and interactions of free oxygen and oxygen ions with the cavity surfaces. The simulations have been done with an Ar/?2 plasma using COMSOL® multiphysics. These simulations help in understanding the dynamics and control of plasma inside the cavity and the exploration of different gas mixtures.

Dhakal, Pashupati↗

Electron-Ion Dynamics with Time-Dependent Density Functional Theory: Towards Predictive Solar Cell Modeling

This project worked towards developing predictive and practical methods for electron-ion dynamics, to model processes involved in solar energy conversion for eventual use in the design of photovoltaic devices. The methods centered on time-dependent density functional theory (TDDFT) for electrons, with coupling to ions described based on the recently developed exactfactorization approach.

Maitra, Neepa T.↗

Southern Ocean Uptake in the MPAS-Ocean Model

The research added to the understanding of Southern Ocean Uptake in the following ways. 1) No single process in the model could be “tuned” to improve Southern Ocean uptake of heat, CO 2 and CFCs. 2) More comprehensive studies revealed that multiple aspects of the model are important; in particular the general circulation control of deep (>200m) stratification (Small et al., 2019) and salinity contributions to the shallow (< 200 m) stratification (DuVivier et al, 2018). These two aspects are not strongly connected. The first can be very much improved by increasing horizontal resolution, primarily because of more transport of high salinity water from the Indian Ocean into the Southern Ocean south of Africa, so we now know that “parameterizing” this salinity source will be one necessary step to improving the Southern Ocean uptake at low resolution. 3) However, the second was found to be more than just a resolution issue, which may explain why many studies have found that higher resolution improves only some aspects of model solutions, but degrades others. Even in cases where the surface wind is too strong, the shallow stratification is sufficient to inhibit vertical mixing even though the salinity stabilization is weak compared to observations. The conclusion is that the process responsible for mixing through the stable salinity barrier above 200m is missing from the model. Therefore, a second necessary step is to find the process then incorporate it into the model. The project focused on ocean surface wave driven Langmuir turbulence as the source of additional mixing by studying Large Eddy Simulations (LES) of Southern Ocean boundary layers as they eroded a realistic salinity barrier. The wind, buoyancy and wave driven boundary layer turbulence was found to be well described by Monin-Obukhov similarity by developing similarity functions of the wave driving, and combining these with the established wind and buoyancy functions (Large et al., 2018a). These functions and a novel analysis of the momentum flux and vertical shear fields from the LES revealed two distinct aspects where the boundary layer turbulence was much more organized than expected, and hence much more amenable to implementation in the model (Large et al., 2018b). First, there is a robust non-local across-shear transport of momentum throughout the ocean boundary layer; a hitherto missing process. Furthermore, this transport is related to the across-shear component of the wind stress in the same way that non-local buoyancy transport is related to the surface buoyancy flux, both in the ocean and atmosphere. Even the coefficients are similar in the convective limit. Second, the turbulent fluxes of momentum and buoyancy are distributed through the ocean boundary layer of the LES in a very orderly fashion given by a single shape function that appears to be applicable to both momentum and buoyancy, with or without surface wave driving. Thus, a very technically effective and economic path to incorporating surface wave driving in the vertical mixing scheme of the model is now clear. The high degree of order found for ocean boundary layer turbulence, including Langmuir turbulence, is more amenable to empirical models than to statistical turbulence models, and the computational cost is very much less. Fortuitously, the empirical K-Profile Parameterization is already implemented in the model and the wave-driving similarity function, the non-local momentum transport and the vertical shape function are straightforward enhancements.

58 GEOSCIENCES↗

RAZORBACK - A Research Reactor Transient Analysis Code (Version 1.0 - Volume 2: Software Design and Development Report)

RAZORBACK is a research reactor transient analysis computer code designed to simulate the operation of a research reactor (such as Sandia National Laboratories' Annular Core Research Reactor (ACRR)). The code provides a coupled numerical solution of the point reactor kinetics equations, the energy conservation equation for fuel element heat transfer, the equation of motion for fuel element thermal expansion, and the mass, momentum, and energy conservation equations for the water cooling of the fuel elements. This Software Design and Development Report describes how the code is designed to implement the functional requirements established in the Software Requirements Specification document for RAZORBACK. The description presents the physical model equations used in the design, and how these equations are set up to be solved numerically. This report also provides an evaluation of how the software design meets each of the functional requirements.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Six Degrees of Freedom (6DOF) Simulations of Supersonic Fragment Trajectories

In this report a process using existing technologies at Sandia National Laboratories (SNL) to simulate the six degrees-of-freedom (6DOF) trajectories of explosive fragments is described and tested. First, aerodynamic forces and moments as functions of orientation are computed using the SIERRA/Aero supersonic flow solver. The forces and moments are normalized and tabulated in a database. Second, this the aerodynamic coefficient database is imported into a 6DOF rigid body dynamics solver in order to compute the resulting trajectories. The supersonic flow simulations are tested for simple geometries and show good agreement with literature values. The simulation procedure is then demonstrated for an example fragment. The results of the example fragment indicate that the distance traveled in the early ight (from 2.5 km/s until decreasing down to 1 km/s) varies widely depending on the initial orientations. The fragment trajectory distribution and steady tumbling rate is explored. The study indicates that a 6DOF analysis will yield information about a spread of possible trajectories, while using an average drag coefficient can only represent the most likely trajectory.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗

SAS4A/SASSYS-1 Verification and Validation Plan for the Versatile Test Reactor

Software verification and validation (V&V) hold an important role in the safety analysis for nuclear facilities. Codes and models utilized in calculations that demonstrate the safety basis as part of a license application or authorization must demonstrate an acceptable pedigree with regard to key critical characteristics that are comprised of the functional and performance requirements of the software. This document describes the methodology for verification and validation of the SAS4A/SASSYS-1 systems-level liquid-metal safety analysis software in support of DOE authorization of the Versatile Test Reactor (VTR). The overall goal of this V&V effort is to demonstrate the suitability of SAS4A/SASSYS-1 for evaluation of safety performance and characterization of safety margins in VTR. To that end, the V&V methodology will be used to demonstrate the adequacy of the component and physical models of SAS4A/SASSYS-1 for the corresponding VTR design elements. This methodology, which has been derived as a generalized approach to the U.S. NRC’s evaluation model development and assessment process (EMDAP) of Regulatory Guide 1.203, entails four high-level activities: software requirements identification, assessment base development, determination of acceptance, and gap closure. The methodology has been generalized to be suitable for both verification and validation of the software for the VTR project. Several high-level engineering analysis quality assurance measures as well as supporting V&V methodology documentation are also described in this document to help support demonstration of software acceptance. To support initial development of the SAS4A/SASSYS-1 V&V basis, existing verification test problems and systems benchmarks are also identified and briefly described in this document.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

Stand-Alone and Hybrid Electric Thermal Energy Storage in the System Advisor Model

This project developed stand-alone electric-thermal energy storage (ETES), stand-alone pumped thermal energy storage (PTES), and hybrid molten-salt power tower (MSPT)-ETES performance and dispatch optimization techno-economic models. The models are available to the public through the System Advisor Model (SAM) software, scripting, and as open-source code. We compared results of the dispatch model to PLEXOS dispatch of a similar generator using the same initial grid pricing signal and found our dispatch model performed well, but closer agreement between the models was limited by the inherent differences between price-taker and unit commitment models. Nevertheless, the price-taker models developed in this project are useful to analyze proposed ETES and PTES technologies because they provide more detailed system and component models, solve several orders of magnitude faster, and are available as free open-source software. The model results represent the most optimistic returns considering grid arbitrage from the input electricity pricing, so the financial results can be applied as a feasibility stage-gate. We also submitted a journal draft paper that describes the ETES dispatch model methodology and demonstrates model functionality. An accepted journal article will serve as peer-reviewed documentation for the models, along with the open-source code, SAM help-menu content, and eventually this final project report.

14 SOLAR ENERGY↗

Advancement of hybrid fluid-kinetic modeling for HEDP and ICF science

We report on the development progress of a hybrid fluid-kinetic code for simulating fluids and plasmas in a wide range of environments, such as laser–matter interactions, inertial confinement fusion, magnetic confinement fusion, and pulsed power. The suite of numerical tools under development utilizes heterogeneous computer architectures and leverages the benefits of particle–based simulation techniques. By working to combine the kinetic particle-in-cell (PIC) model with a particle-based fluid simulation technique, such as smoothed particle hydrodynamics, we are developing a flexible framework capable of accurately modeling complex flows within and between kinetic and fluid regimes. The TriForce code is under development as a C++ framework for parallel, 3D, particle-based, hybrid fluid-kinetic plasma simulations. The fluid half of TriForce will be based upon the meshless smoothed-particle-hydrodynamics (SPH) approach, well-suited for shear, mixing, and turbulence, whereas the kinetic half resembles a traditional particle-in-cell (PIC) code; other particle-based approaches to fluid modeling that do use a mesh are also possible to use and are under investigation. Maxwell’s electromagnetic field equations are solved either via explicit or implicit algorithms or approximated via resistive magnetohydrodynamics (MHD) using an Ohm’s law and resulting induction equation (extended MHD is under development). A primary goal of enabling direct comparisons, from the same code, between results from the variants of MHD and implicit electromagnetic solutions is to improve our fundamental understanding of systems with magnetic fields. The code is under development to recover results from both radiation-MHD and fully kinetic codes in those limits, and is continuing to be developed from other follow-on grants to operate in between where both descriptions may co-exist and interact. For certain applications, it is desired for a simulation to contain fluid ions and electrons as well as kinetic ions and electrons. Typically, it is too computationally intensive to model a full-scale ICF or HEDP experiment fully kinetically since many cycles are expended with very small time steps on modeling the fluid part of a material that is well treated by the fluid approximation. In this case, many traditional PIC particles can be replaced with a single fluid particle representing the thermal part of the distribution function, and there are fewer needed kinetic particles, which describe the non-thermal part and can be sub-cycled relative to the fluid particle advance. Furthermore, a pure fluid code may, depending on the problem, simply lack many physically important details that are beyond the scope of its reduced approximations and assumptions. In this report, we summarize the objectives achieved in the development of the collisional and kinetic half of the code, and the physics problems to which the code has been applied in the areas of advanced and innovative fusion concepts, pulsed power, and magneto-inertial fusion.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Summary of Consolidated Interim Storage Advantages and Disadvantages from an Integrated Systems Perspective from Prior Reports and Studies

The question of whether centralized storage of civilian spent nuclear fuel (SNF) should be part of the federal waste management system as an intermediate step before permanent disposal has been debated for more than four decades. Centralized storage facilities were included as a potential component of the U.S. spent fuel management system in the Nuclear Waste Policy Act of 1982 (NWPA), but these facilities were not identified as being essential. When the NWPA was passed, it was expected that a permanent repository would be available around the turn of the century to meet the commitments that were made to start accepting waste by that time. For a number of reasons, a permanent repository was not available at that stage. This report summarizes the advantages and disadvantages of including an ISF as part of an integrated waste management system that have been identified in numerous analyses of the impacts of a consolidated interim storage facility (ISF), previously discussed as monitored retrievable storage, the form of ISF authorized in the NWPA) by the U.S. Department of Energy (DOE) and independent groups. Storing SNF before disposal is a functional requirement for an integrated waste management system. As described below, the studies reviewed in this report have identified a range of benefits that could be obtained by adding a consolidated ISF to the waste management system, including (1) earlier acceptance of fuel by the federal government, (2) reduction in the number of unintended long-term storage sites, (3) added system flexibility and opportunity for better integration, and (4) near-term development and demonstration of institutional and technical infrastructures for large-scale management of SNF. At the same time, these studies have identified potential drawbacks to deployment of an ISF, including (1) potential adverse impacts on development of a repository, (2) additional transportation of SNF, and (3) a large upfront economic investment to establish the consolidated storage capability. In general, the studies that have considered the positive and negative impacts of consolidated storage most comprehensively have concluded that in light of these considerations, the benefits of including an ISF as part of an integrated waste management system can outweigh any real or perceived disadvantages.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Theory and Implementation of the Spectacular Nonlinear Viscoelastic Constitutive Model

This report is a comprehensive guide to the nonlinear viscoelastic Spectacular model, which is an isotropic, thermo-rheologically simple constitutive model for glass-forming materials, such as amorphous polymers. Spectacular is intermediate in complexity to the previous PEC and SPEC models (Potential Energy Clock and Simplified Potential Energy Clock models, respectively). The model form consists of two parts: a Helmholtz free energy functional and a nonlinear material clock that controls the rate of viscoelastic relaxation. The Helmholtz free energy is derived from a series expansion about a reference state. Expressions for the stress and entropy functionals are derived from the Helmholtz free energy following the Rational Mechanics approach. The material clock depends on a simplified expression for the potential energy, which itself is a functional of the temperature and strain histories. This report describes the thermo-mechanical theory of Spectacular, the numerical methods for time-integrating the model, model verification for its implementation in LAMÉ, a user guide for its implementation in LAMÉ, and ideas for future work. A number of appendices provide supplementary mathematical details and a description of the procedure used to derive the simplified potential energy from the full expression for the potential energy. The goal of this report is create a convenient point-of-entry for engineers who wish to learn more about Spectacular, but also to serve as a reference manual for advanced users of the model.

36 MATERIALS SCIENCE↗

Variation in Membrane Trafficking Linked to SNARE AtSYP51 Interaction With Aquaporin NIP1;1

SYP51 and 52 are the two members of the SYP5 Qc-SNARE gene family in Arabidopsis thaliana. These two proteins, besides their high level of sequence identity (85%), have shown to have differential functional specificity and possess a different interactome. Here we describe a unique and specific interaction of SYP51 with an ER aquaporin, AtNIP1;1 (also known as NLM1) indicated to be able to transport arsenite [As(III)] and previously localized on PM. In the present work we investigate in detail such localization in vivo and characterize the interaction with SYP51. We suggest that this interaction may reveal a new mechanism regulating tonoplast invagination and recycling. We propose this interaction to be part of a regulatory mechanism associated with direct membrane transport from ER to tonoplast and Golgi mediated vesicle trafficking.We also demonstrate that NIP1;1 is important for plant tolerance to arsenite but does not alter its uptake or translocation. To explain such phenomenon the hypothesis that SYP51/NIP1;1 interaction modifies ER and vacuole ability to accumulate arsenite is discussed.

59 BASIC BIOLOGICAL SCIENCES↗