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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 1,513 records · Page 84
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Interface and embedded joint methods for modeling dynamic fracture opening by explosive products [Two methods for modeling dynamic fracture opening by explosive products]

Two computational approaches are proposed in the paper to model dynamic fracture opening by explosive products. The first method assumes that the fractures may be modeled using flow elements embedded along the mesh lines. This method models crack opening in a straightforward way by splitting the nodes of the computational grid. It can account for crack branching; however, the crack directions are constrained by existing mesh faces, which may lead to mesh dependence. Also, the stress in flow elements is calculated explicitly separate from the surrounding solid elements that can impose additional limits on the time step stability condition for explicit integration. The second approach uses embedded flow elements to model the cracks. Typical thickness of the cracks is much smaller than the element size. Therefore, gas pressure in the cracks is assumed to be in stress equilibrium with the element stress. To achieve this, the crack thickness and the state of the gas is updated simultaneously with the state of the solid element which contains the crack. Therefore, the time step is controlled by the explicit solver applied for the solid and does not depend on the thickness of the crack. In conclusion, the main disadvantage of the second approach is due to the complexity of modeling multiple intersecting cracks, which go through the same element. We discuss the areas of possible applications of these 2 methods and the ways to improve and enhance them for future practical applications.

58 GEOSCIENCES↗
DOE OSTI2020

Learning compact physics‐aware delayed photocurrent models using dynamic mode decomposition

Abstract Radiation‐induced photocurrent in semiconductor devices can be simulated using complex physics‐based models, which are accurate, but computationally expensive. This presents a challenge for implementing device characteristics in high‐level circuit simulations where it is computationally infeasible to evaluate detailed models for multiple individual circuit elements. In this work we demonstrate a procedure for learning compact delayed photocurrent models that are efficient enough to implement in large‐scale circuit simulations, but remain faithful to the underlying physics. Our approach utilizes dynamic mode decomposition (DMD), a system identification technique for learning reduced‐order discrete‐time dynamical systems from time series data based on singular value decomposition. To obtain physics‐aware device models, we simulate the excess carrier density induced by radiation pulses by solving numerically the ambipolar diffusion equation, then use the simulated internal state as training data for the DMD algorithm. Our results show that the significantly reduced‐order delayed photocurrent models obtained via this method accurately approximate the dynamics of the internal excess carrier density—which can be used to calculate the induced current at the device boundaries—while remaining compact enough to incorporate into larger circuit simulations.

Hanson, Joshua↗
DOE OSTI2019

Constraints on mediator-based dark matter and scalar dark energy models using $\sqrt{s}$ = 13 TeV pp collision data collected by the ATLAS detector

Constraints on selected mediator-based dark matter models and a scalar dark energy model using up to 37 fb ₋1 $\sqrt{s}$ = 13 TeV pp collision data collected by the ATLAS detector at the LHC during 2015-2016 are summarised in this paper. The conclusions of experimental searches in a variety of final states are interpreted in terms of a set of spin-1 and spin-0 single-mediator dark matter simplified models and a second set of models involving an extended Higgs sector plus an additional vector or pseudo-scalar mediator. The searches considered in this paper constrain spin-1 leptophobic and leptophilic mediators, spin-0 colour-neutral and colour-charged mediators and vector or pseudo-scalar mediators embedded in extended Higgs sector models. In this case, also $\sqrt{s}$ = 8 TeV pp collision data are used for the interpretation of the results. The results are also interpreted for the first time in terms of light scalar particles that could contribute to the accelerating expansion of the universe (dark energy).

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2015

Experimental determination of lead carbonate solubility at high ionic strengths: A Pitzer model description

In this article, solubility measurements of lead carbonate, PbCO 3 (cr), cerussite, as a function of total ionic strengths are conducted in the mixtures of NaCl and NaHCO 3 up to I = 1.2 mol•kg –1 and in the mixtures of NaHCO 3 and Na 2 CO 3 up to I = 5.2 mol•kg –1 , at room temperature (22.5 ± 0.5 °C). The solubility constant (log K sp ) for cerussite, PbCO 3 (cr) = Pb 2+ + CO 3 2- was determined as –13.76 ± 0.15 (2σ) with a set of Pitzer parameters describing the specific interactions of PbCO 3 (aq), Pb(CO 3 ) 2 2- , and Pb(CO 3 )Cl – with the bulk-supporting electrolytes, based on the Pitzer model. The model developed in this work can reproduce the experimental results including model-independent solubility values from the literature over a wide range of ionic strengths with satisfactory accuracy. The model is expected to find applications in numerous fields, including the accurate description of chemical behavior of lead in geological repositories, the modeling of formation of oxidized Pb–Zn ore deposits, and the environmental remediation of lead contamination.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Balancing global water availability and use at basin scale in an integrated assessment model

Water is essential for the world’s food supply, for energy production, including bioenergy and hydroelectric power, and for power system cooling. Water is already scarce in many regions of the world and could present a critical constraint as society attempts simultaneously to mitigate climate forcing and adapt to climate change, and to provide for a larger and more prosperous human population. Numerous studies have pointed to growing pressures on the world’s scarce fresh water resources from population and economic growth, and climate change. This study goes further. We use the Global Change Assessment Model to analyze interactions between population, economic growth, energy, land and water resources simultaneously in a dynamically evolving system where competing claims on water resources from all claimants—energy, land, and economy—are reconciled with water resource availability—from renewable water, non-renewable groundwater sources and desalinated water—across 14 geopolitical regions, 151 agriculture-ecological zones, and 235 major river basins. We find that previous estimates of global water withdrawal projections are overestimated. Model simulations show that it is more economical in some basins to alter agricultural and energy activities rather than utilize non-renewable groundwater or desalinated water. This study highlights the importance of accounting for water as a binding factor in agriculture, energy and land use decisions in IAMs and implications for global responses to water scarcity, particularly in the trade of agricultural commodities and land-use decisions.

basin↗
DOE OSTI2013

Multiphase Resistivity Model for Magnetic Nanocomposites Developed for High Frequency, High Power Transformation

New power conversion systems that offer promise to transform electricity grids into unified interactive supply networks require high-resistivity soft-magnetic materials to allow for switching of magnetic materials at frequencies approaching 100 kHz for power transformation in the megawatt range. Amorphous and nanocomposite soft-magnetic materials, which represent the state of the art in terms of high power densities and low losses at high frequencies, have resistivities that depend on the structures and spatial distributions of multiple phases in thin ribbons. We present a multiphase resistivity model applicable to nanocomposite materials by considering an equivalent circuit approach considering paths through an amorphous, crystalline, and growth inhibitor shell phase. We detail: (a) identification of amorphous, crystalline, and shell phases; (b) consideration of the role of the morphology of each phase in an equivalent circuit model for the resistance; (c) a two-band model for the Fe/Co composition dependence of the resistivity in crystalline and amorphous phases; (d) a virtual bound state model for resistivity to explain increased resistivity due to early transition-metal growth inhibitors in the shell surrounding the nanocrystalline phase; and (e) disorder effects on amorphous phase resistivity. Experimental design and results for systems of interest in high-frequency power transformation are discussed in the context of our model including: (a) techniques for measurements of cross-section and density, (b) four-point probe and surface resistivity measurements, and (c) measurements in Fe- and Co-rich systems comparing amorphous and nanocomposite materials.

DeGeorge, V↗
DOE OSTI2018

Water for electricity in India: A multi-model study of future challenges and linkages to climate change mitigation

This paper provides projections of water withdrawals and consumption for electricity generation in India through 2050. Based on the results from five energy-economic modeling teams, the paper explores the implications of economic growth, power plant cooling policies, and electricity CO2 emissions reductions on water withdrawals and consumption. To isolate modeling differences, the five teams used harmonized assumptions regarding economic and population growth, the distribution of power plants by cooling technologies, and withdrawals and consumption intensities. The results demonstrate the different but potentially complementary implications of cooling technology policies and efforts to reduce CO2 emissions. The application of closed-loop cooling technologies substantially reduces water withdrawals but increases consumption. The water implications of CO2 emissions reductions, depend critically on the approach to these reductions. Focusing on wind and solar power reduces consumption and withdrawals; a focus on nuclear power increases both; and a focus on hydroelectric power could increase consumptive losses through evaporation.

electricity generation↗
DOE OSTI2015

Modeling ionization and recombination from low energy nuclear recoils in liquid argon

Coherent neutrino-nucleus scattering (CNNS) is an as-yet undetected, flavor-independent neutrino interaction predicted by the Standard Model. CNNS is a flavor-blind interaction, which offers potential benefits for its use in nonproliferation (nuclear reactor monitoring) and astrophysics (supernova and solar neutrinos) applications. One challenge with detecting CNNS is the low energy deposition associated with a typical CNNS nuclear recoil. In addition, nuclear recoils are predicted to result in lower ionization yields than those produced by electron recoils of the same energy. This ratio of nuclear- and electron-induced ionization, known as the nuclear quenching factor, is unknown at energies typical for CNNS interactions in liquid xenon (LXe) and liquid argon (LAr), detector media being considered for CNNS detection. While there have been recent measurements [1] of the ionization yield from nuclear recoils in LAr, there is no universal model for nuclear quenching and ionization yield. For this reason, a Monte Carlo simulation has been developed to predict the ionization yield at sub-10 keV energies. The local ionization yield of a recoiling atom in the medium is calculated first. The ejected electrons are subsequently tracked in the electric field resulting from both the local electric charges and the externally applied drift field. The dependence of the ionization yield on the drift electric field is obtained by combining the calculated ionization yield for the initial collision cascade with the electron escape probability. An updated estimate of the CNNS signal expected in a LAr detector operated near a nuclear power reactor is presented.

CNNS↗
DOE OSTI2018

A non-uniform corrosion model and meso-scale fracture modelling of concrete

Corrosion-induced concrete cracking is a significant durability problem for reinforced concrete structures. Considerable research has been carried out in the last few decades to understand and model the expansion mechanism of the corrosion products around the reinforcing bar and simulate the cracking behaviour of the concrete cover. In this paper, a new corrosion model based on non-uniform corrosion expansion is formulated and validated against experimental data. A meso-scale fracture model, consisting of aggregates, cement paste/mortar and ITZ, is established for the cases of both middle and side reinforcing bars. Under the developed corrosion and concrete fracture model, the cracking phenomena of the concrete cover are accurately simulated. It has been found that the non-uniform corrosion model can be used to express the realistic corrosion rust progression around the reinforcing bar, with the best accuracy. It has also been found that some microcracks occur before they are connected to form the dominating discrete crack which usually appears on the concrete surface. Moreover, the effects of the corrosion variables, as well as other key material and geometric parameters, on surface cracking of concrete are investigated.

36 MATERIALS SCIENCE↗
DOE OSTI2021

A microstructure-based modeling approach to predict the mechanical properties of Zr alloy with hydride precipitates

In nuclear reactors, hydrides can form in fuel cladding due to hydrogen absorption in ZIrcaloy and cause embrittlement. This work presents a microstructure-based finite element model to predict the stress-strain response of Zircaloy containing hydrides. Quantitative microstructural details extracted from scanning electron microscopy (SEM) images were used to generate heterogeneous microstructures including the morphology and spatial distribution of hydrides. The constitutive material model for zircaloy in this study is based on crystal plasticity theory which considers the hexagonal close-packed (HCP) atomic structure of Zircaloy material. The hydrides were modeled as brittle material along with a damage model. Hydride formation inside the zircoloy matrix results in residual stress. This phenomenon is also captured in this model. A parametric study has been conducted to understand the effect of volume fraction, orientation, and lamellae thickness of the hydride phase on the mechanical properties of the overall material.

Kulkarni, Shank S.↗
DOE OSTI2022

Leaching Model of Radionuclides in Metal-Organic Framework Particles

Metal-organic frameworks (MOFs) have been used to sequester radionuclides and seal them inside of porous scaffolds using postsynthetic modification procedures. Experiments show that certain Zr-MOF with different capping linkers significantly affects the radionuclide release kinetics. In this work, we developed a leaching model of radionuclides in Zr-MOF particles. The model assumes that uranyl species occupy two energetically favored sites: the metal node and the MOF pores. For a given overall concentration of uranyl species, the partitions of uranyl species at the metal nodes and within the pores are determined by their chemical potentials. The model also considers the effect of particle surface and concentration on chemical potentials and diffusivity. The effects of spatial and structural dependent chemical potentials and diffusivity as well as particle sizes on leaching kinetics are investigated with the model. Predicted and measured uranyl leaching kinetics in Zr-MOF particles under batch experiments are compared. The results demonstrate the model’s capability for exploring the mechanisms of leaching and provide guidance for material design.

Metal-Organic Framework, Diffusion, uranyl, Leachi↗
DOE OSTI2015

Simulations of ecosystem hydrological processes using a unified multi-scale model

This paper presents a unified multi-scale model (UMSM) that we developed to simulate hydrological processes in an ecosystem containing both surface water and groundwater. The UMSM approach modifies the Navier–Stokes equation by adding a Darcy force term to formulate a single set of equations to describe fluid momentum and uses a generalized equation to describe fluid mass balance. The advantage of the approach is that the single set of the equations can describe hydrological processes in both surface water and groundwater where different models are traditionally required to simulate fluid flow. This feature of the UMSM significantly facilitates modelling of hydrological processes in ecosystems, especially at locations where soil/sediment may be frequently inundated and drained in response to precipitation, regional hydrological and climate changes. In this paper, the UMSM was benchmarked using WASH123D, a model commonly used for simulating coupled surface water and groundwater flow. Disney Wilderness Preserve (DWP) site at the Kissimmee, Florida, where active field monitoring and measurements are ongoing to understand hydrological and biogeochemical processes, was then used as an example to illustrate the UMSM modelling approach. The simulations results demonstrated that the DWP site is subject to the frequent changes in soil saturation, the geometry and volume of surface water bodies, and groundwater and surface water exchange. All the hydrological phenomena in surface water and groundwater components including inundation and draining, river bank flow, groundwater table change, soil saturation, hydrological interactions between groundwater and surface water, and the migration of surface water and groundwater interfaces can be simultaneously simulated using the UMSM. Overall, the UMSM offers a cross-scale approach that is particularly suitable to simulate coupled surface and ground water flow in ecosystems with strong surface water and groundwater interactions.

Environmental Molecular Sciences Laboratory↗