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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Predictive model of scintillator plastic fogging in portals

We have developed a science-based predictive model for fogging of the scintillator plastics deployed in radiation portal monitors. The only input required is the weather conditions [i.e., daily high and low, for temperature and relative humidity (R.H.)]. The code utilizes this information, together with a thermodynamic model of the water content in equilibrium with the plastic surface, a diffusion model of the water transport into the interior of scintillator plastic panel, and a comparison of the resulting paired “water-content/night-temperature” points as a function of position in the panel against an empirical “fog-line” that establishes a water/temperature criterion for the onset of fogging. In conclusion, we have analyzed the behavior of several representative portal monitor sites, and the output of the model analysis is reasonably consistent with observation.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2014

Scientific Basis For Ultra-High Burn-Up Nuclear Fuels

A key issue on the path to nuclear energy becoming an essential component of the U.S. clean energy strategy is complete burn of the nuclear fuel. We propose research that will enable high-burn-up fuels by establishing the basic science for development and qualification of advanced nuclear fuel that will couple modern computational materials modeling, fabrication, and characterization capabilities with targeted performance-testing experiments using ion-beam facilities. This work will establish the scientific foundation and guide selection of the optimum fuel type for advanced reactor concepts. We expect to experimentally quantify the phase stability and kinetics of phase transformations, inter-diffusion, microstructural evolution, micromechanical properties, and the influence of severe radiation environments on fuel performance and, by the end of the project, develop a validated model for advanced nuclear energy materials under extreme conditions of radiation, temperature, and evolving chemistry. We will provide a science-based path forward to an optimized inert matrix fuel, while contributing to the development of a validated nuclear fuel database. We expect this project will further establish LLNL’s credibility in the nuclear energy community.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
NASA NTRS1971

Exhaust cloud rise and diffusion in the atmosphere

Analytical approach develops physical-mathematical model of rocket engine exhaust cloud rise, growth, and diffusion. Analytic derivations and resultant model apply to hot exhaust cloud study or industrial stack plumes, making work results applicable to air pollution. Model formulations apply to all exhaust cloud types and various atmospheric conditions.

Chandler, M. W.↗
NASA NTRS1974

Surface-state spectra from thick-oxide MOS tunnel junctions

The conductance and capacitance of thick-oxide MOS tunnel junctions (SiO2 thickness 40 to 65 A) have been measured from 35 Hz to 210 kHz. It is demonstrated that the use of a thick-oxide MOS tunnel junction makes it possible to obtain the surface-state data throughout the whole silicon band gap with better resolution and better sensitivity than the conventional MOS capacitance techniques. A slight departure from equilibrium may occur in the voltage range where large tunnel current flows. Corrections to the energy scale must be made in this voltage range. A method for the evaluation of the junction quality is discussed. The simplified equivalent circuits necessary for the calculation of surface-state data are constructed under various bias conditions by an approach different from that used in a previously published work. The present work supports the model that at least some of the observed surface states are a consequence of the diffusion of contact metals into the oxide.

Ma, T. P.↗
NASA NTRS1977

Atmospheric model development in support of SEASAT. Volume 4: Forecast model sensitivity study

Atmospheric analysis and prediction models of varying (grid) resolution were developed. The models were tested using real observational data for the purpose of assessing the impact of grid resolution on short range numerical weather prediction. The work statement was amended to include the performance of sensitivity tests using a coarse mesh (63 x 63 x 5 level) prediction model in order to identify and order factors which might mask or impair the utility of SEASAT data on short range weather prediction. Such factors included: initial conditions; topography; surface friction; latent heating; diffusion of momentum and temperature; and computational devices such as tendency truncators, pressure smoothers, and temporal filters.

Lewit, H. L.↗
NASA NTRS2008

Boundary-Layer-Ingesting Inlet Flow Control

An experimental study was conducted to provide the first demonstration of an active flow control system for a flush-mounted inlet with significant boundary-layer-ingestion in transonic flow conditions. The effectiveness of the flow control in reducing the circumferential distortion at the engine fan-face location was assessed using a 2.5%-scale model of a boundary-layer-ingesting offset diffusing inlet. The inlet was flush mounted to the tunnel wall and ingested a large boundary layer with a boundary-layer-to-inlet height ratio of 35%. Different jet distribution patterns and jet mass flow rates were used in the inlet to control distortion. A vane configuration was also tested. Finally a hybrid vane/jet configuration was tested leveraging strengths of both types of devices. Measurements were made of the onset boundary layer, the duct surface static pressures, and the mass flow rates through the duct and the flow control actuators. The distortion and pressure recovery were measured at the aerodynamic interface plane. The data show that control jets and vanes reduce circumferential distortion to acceptable levels. The point-design vane configuration produced higher distortion levels at off-design settings. The hybrid vane/jet flow control configuration reduced the off-design distortion levels to acceptable ones and used less than 0.5% of the inlet mass flow to supply the jets.

Owens, Lewis R.↗
DOE OSTI2016

Finite Volume Method Based Neutronic Solvers for Steady and Transient Analysis of Molten Salt Reactors

In recent years, the coupled neutronics and thermal hydraulics analysis becomes more and more important, because it helps to identify the most relevant safety issues without conservative assumptions. In addition, such coupled simulations are essential for the generation IV advanced nuclear power systems such as molten salt reactor (MSR), because the presence of strong coupling between different phenomena, like the transport of delayed neutron precursors by the fluid flow?. Due to the different discretization methods used in reactor physics analysis and thermal-hydraulics analysis, it is hard to couple different kinds of codes. This work presents an attempt to solve the multigroup neutron diffusion equation with the finite volume method which is quite widely used for the numerical simulation of a variety of applications involving fluid flow and heat and mass transfer. The unstructured finite volume method (FVM) based on open source C++ library OpenFOAM was chosen as the development platform?. The objective of this paper is to concisely present the main features of the developed codes in terms of the theoretical background and numerical approach and as can be seen in the following sections, the calculation results obtained by the NDSFoam which solves the steady-state neutron diffusion equation and NDTFoam which solves the transient-state neutron diffusion equation are discussed and compared to the benchmark problems. In this paper, two new neutronic solvers using finite volume method have been developed to perform the neutron physics analysis. The solvers are based on OpenFOAM, and have been tested with several steady state and transient-state benchmark problems. By verifications of the codes, it is proved that the development of NDSFoam and NDTFoam are correct. In our future work, both of these two solvers will be coupled with the precompiled CFD solvers in OpenFOAM to analyze the molten salt fast reactors. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
NASA NTRS1981

Projected performance of III-V epitaxial multijunction solar cells in space

The monolithic epitaxial multijunction stack, to be fabricated from III-V quaternary alloys, has been analyzed for use in space with a detailed computer model. AlGaInAs and AlGaAsSb three-junction cells, each having an AlAsSb window, were modeled as functions of temperature, concentration, minority carrier diffusion length, etc., as were AlGaAs/GaAs and AlGaAsSb/InP two-junction cells. Cell efficiencies for one expected operating point in space (50 suns, 125 C) were around 20% for the two-junction cells and around 23-24% for the three-junction cells, using projected minority carrier diffusion lengths of 1.5 microns. Longer diffusion lengths in the III-V alloys (approaching those of GaAs) would allow the three-junction cells to reach 30% efficiency, if such conditions as 100 suns, 50 C can be achieved. The major technological challenges facing the high-efficiency multijunction cell are summarized and discussed in light of the modeling results.

Maloney, T. J.↗
NASA NTRS1999

Development of a Computational Chemical Vapor Deposition Model: Applications to Indium Nitride and Dicyanovinylaniline

A computational chemical vapor deposition (CVD) model is presented, that couples chemical reaction mechanisms with fluid dynamic simulations for vapor deposition experiments. The chemical properties of the systems under investigation are evaluated using quantum, molecular and statistical mechanics models. The fluid dynamic computations are performed using the CFD-ACE program, which can simulate multispecies transport, heat and mass transfer, gas phase chemistry, chemistry of adsorbed species, pulsed reactant flow and variable gravity conditions. Two experimental setups are being studied, in order to fabricate films of: (a) indium nitride (InN) from the gas or surface phase reaction of trimethylindium and ammonia; and (b) 4-(1,1)dicyanovinyl-dimethylaminoaniline (DCVA) by vapor deposition. Modeling of these setups requires knowledge of three groups of properties: thermodynamic properties (heat capacity), transport properties (diffusion, viscosity, and thermal conductivity), and kinetic properties (rate constants for all possible elementary chemical reactions). These properties are evaluated using computational methods whenever experimental data is not available for the species or for the elementary reactions. The chemical vapor deposition model is applied to InN and DCVA. Several possible InN mechanisms are proposed and analyzed. The CVD model simulations of InN show that the deposition rate of InN is more efficient when pulsing chemistry is used under conditions of high pressure and microgravity. An analysis of the chemical properties of DCVA show that DCVA dimers may form under certain conditions of physical vapor transport. CVD simulations of the DCVA system suggest that deposition of the DCVA dimer may play a small role in the film and crystal growth processes.

Cardelino, Carlos↗
NASA NTRSDate not supplied

Kinetic and Transport Modeling for Entry Flows in Hydrogen-Helium Atmospheres

Several different thermochemical models for H2/He mixtures are used to simulate a 1-D shock in a viscous CFD code at conditions relevant for hypersonic entry into the ice and gas giants. These models range from a 6-species, 1-temperature (1-T) model, to more complex 17 and 25-species state-to-state (StS) models. Corresponding radiance profiles for each of these models are then computed using a radiation code, and results are compared to experimental data from the NASA Ames Electric Arc Shock Tube (EAST) facility. Overall, the 6-species model with a quasi-steady state (QSS) solver for atomic H and modified ionization rates, along with the 17 and 25-species StS models, are found to reproduce the magnitude of the radiance seen in the EAST experiments reasonably accurately. Two additional changes to the modeling of species diffusion fluxes are also investigated: the exclusion of a ∇W term, as well as the inclusion of Soret/ Dufour effects. It is determined that these changes to the transport modeling have a negligible impact on the flowfield and therefore the radiance predictions for the H2/He shock conditions considered in this study.

Outer planets↗
DOE OSTI2023

Developing a model for the impact of non-conformal lithium contact on electro-chemo-mechanics and dendrite growth

Lithium dendrite growth hinders the use of lithium metal anodes in commercial batteries. We present a 3D model to study the mechanical and electrochemical mechanisms that drive microscale plating. With this model, we investigate electrochemical response across a lithium protrusion characteristic of rough anode surfaces, representing the separator as a porous polymer in non-conformal contact with a lithium anode. The impact of pressure on separator morphology and electrochemical response is of particular interest, as external pressure can improve cell performance. We explore the relationships between plating propensity, stack pressure, and material properties. External pressure suppresses lithium plating due to interfacial stress and separator pore closure, leading to inhomogeneous plating rates. For moderate pressures, dendrite growth is completely suppressed, as plating will occur in the electrolyte-filled gaps between anode and separator. In fast-charging conditions and systems with low electrolyte diffusivities, the benefits of pressure are overridden by ion transport limitations.

25 ENERGY STORAGE↗
DOE OSTI2023

Observationally Constrained Modeling of the Reactive Uptake of Isoprene-Derived Epoxydiols under Elevated Relative Humidity and Varying Acidity of Seed Aerosol Conditions

Isoprene is the non-methane volatile organic compound (VOC) emitted in largest amounts to the atmosphere, and it is a significant source of secondary organic aerosol (SOA) mass. The uptake of isoprene oxidation products followed by multiphase chemistry in fine particles is the key pathway to form isoprene epoxydiol-derived SOA (IEPOX-SOA). However, many parameters that relate to diffusion and reaction of IEPOX in the particle phase remain uncertain, since reaction kinetics previously measured in bulk aqueous phase solutions might be different from atmospheric aerosols. Here, we use simultaneous environmental chamber measurements of multiple parameters governing IEPOX-SOA formation at timescales of ~hours: particle size distribution, composition, and volatility of IEPOX-SOA to constrain the key parameters governing IE-POX-SOA formation under humid (i.e., 50% relative humidity, RH) and varying seed aerosol acidity conditions. Reducing the 2-methyltetrol (tetrol) reaction rate constants by a factor of 4 brings the model predictions in agreement with the IEPOX-SOA measurements with acidified ammonium bisulfate seed aerosols. For less acidic ammonium sulfate aerosols both the organo-sulfate (OS) and tetrol reaction rate constants need to be reduced to bring model predictions closer to chamber observations. Using the measured non-volatile content of IEPOX-SOA we constrain the oligomerization timescale of 2-methyltetrols. We find that the oligomerization timescale is 4 hours with acidified seed aerosols, but a much longer time scale of 24 hours is needed for non-acidified seed aerosols, indicating that the aerosol acidity greatly affects the oligomerization rate of tetrols. Here we show that the actual kinetics of IEPOX-SOA formation rate on aerosol seeds consisting of both ammonium bisulfate and ammonium sulfate are a factor of 4~5 slower under 50-60% RH conditions compared to their application in previous models, which were based on bulk aqueous solution measurements.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1999

Low-Frequency Oscillations and Transport Processes Induced by Multiscale Transverse Structures in the Polar Wind Outflow: A Three-Dimensional Simulation

Multiscale transverse structures in the magnetic-field-aligned flows have been frequently observed in the auroral region by FAST and Freja satellites. A number of multiscale processes, such as broadband low-frequency oscillations and various cross-field transport effects are well correlated with these structures. To study these effects, we have used our three-dimensional multifluid model with multiscale transverse inhomogeneities in the initial velocity profile. Self-consistent-frequency mode driven by local transverse gradients in the generation of the low field-aligned ion flow and associated transport processes were simulated. Effects of particle interaction with the self-consistent time-dependent three-dimensional wave potential have been modeled using a distribution of test particles. For typical polar wind conditions it has been found that even large-scale (approximately 50 - 100 km) transverse inhomogeneities in the flow can generate low-frequency oscillations that lead to significant flow modifications, cross-field particle diffusion, and other transport effects. It has also been shown that even small-amplitude (approximately 10 - 20%) short-scale (approximately 10 km) modulations of the original large-scale flow profile significantly increases low-frequency mode generation and associated cross-field transport, not only at the local spatial scales imposed by the modulations but also on global scales. Note that this wave-induced cross-field transport is not included in any of the global numerical models of the ionosphere, ionosphere-thermosphere, or ionosphere-polar wind. The simulation results indicate that the wave-induced cross-field transport not only affects the ion outflow rates but also leads to a significant broadening of particle phase-space distribution and transverse particle diffusion.

Ganguli, Supriya B.↗
NASA NTRS1987

A survey of nested grid techniques and their potential for use within the MASS weather prediction model

A survey of various one- and two-way interactive nested grid techniques used in hydrostatic numerical weather prediction models is presented and the advantages and disadvantages of each method are discussed. The techniques for specifying the lateral boundary conditions for each nested grid scheme are described in detail. Averaging and interpolation techniques used when applying the coarse mesh grid (CMG) and fine mesh grid (FMG) interface conditions during two-way nesting are discussed separately. The survey shows that errors are commonly generated at the boundary between the CMG and FMG due to boundary formulation or specification discrepancies. Methods used to control this noise include application of smoothers, enhanced diffusion, or damping-type time integration schemes to model variables. The results from this survey provide the information needed to decide which one-way and two-way nested grid schemes merit future testing with the Mesoscale Atmospheric Simulation System (MASS) model. An analytically specified baroclinic wave will be used to conduct systematic tests of the chosen schemes since this will allow for objective determination of the interfacial noise in the kind of meteorological setting for which MASS is designed. Sample diagnostic plots from initial tests using the analytic wave are presented to illustrate how the model-generated noise is ascertained. These plots will be used to compare the accuracy of the various nesting schemes when incorporated into the MASS model.

Koch, Steven E.↗
NASA NTRS1995

Simulated interannual variability of the Greenland Sea deep water formation and its connection to surface forcing

A fully prognostic Arctic ice-ocean model is used to study the interannual variability of deepwater formation in the Greenland Sea Gyre based on the simulations for the Arctic ice-ocean system for the period 1955 and 1960 - 1985. The model uses monthly climatology for thermodynamic forcing components (such as air temperature and cloudiness), together with constant annual net precipitation and river runoff. The daily wind forcing is derived from analyzed sea level air pressures from the National Center for Atmospheric Research (NCAR). In summary, the model shows that the occurence of deep convection in the Greenland Sea Gyre is controlled by the extensive Fram Strait ice export and/or local wind conditions in the Greenland Sea. In the latter case the weakening of the local wind curl allows the Polar Front to move eastward. The movement of the Polar Front causes adverse ice conditions, often together with much larger than normal ice export from the Arctic, such as in 1968, which can block convection in the gyre. The density difference between upper and lower layers is investigated as an indication of water mass formation through convection, occurring as strong diffusion in the model. The model-simulated density difference between the average top 100 m and deep levels reveals that the period 1960 - 1985 had only a few distinct years with weak stratification, and, especially, the model predicts no deep convection since the nid-1970s. The common factor for the years of the weakest decrease of the model-predicted heat content of the upper 2000 m which can, to a high degree, be explained by local heat loss.

Haekkinen, Sirpa↗
DOE OSTI2022

Understanding radiation effects in friction stir welded MA956 using ion irradiation and a rate theory model

We report an outstanding challenge in the manufacturing and joining of oxide dispersion strengthened steels is retaining the nanofeatures in the alloy throughout the fabrication and welding process. MA956 was friction stir welded with two different sets of welding parameters, resulting in a medium and high heat input. After welding, 5 MeV Fe ++ ion irradiations were performed at doses ranging from 50 to 200 dpa in the temperature range of 400 to 500°C. Post-irradiation characterization was performed with scanning transmission electron microscopy and energy-dispersive x-ray spectroscopy to investigate the Y-Al-O dispersoids, voids, and dislocations. After welding, the dispersoid microstructure coarsened, resulting in fewer and larger dispersoids regardless of heat input. After irradiation, the dispersoid behavior in the welded material was sensitive to temperature, exhibiting growth behavior attributed to Ostwald coarsening at 500 °C but a mixture of nucleation and more muted growth at 400 and 450 °C, attributed to competing mechanisms of radiation-enhanced diffusion and Ostwald coarsening. Void swelling correlated to heat input; being more prevalent in the welded conditions occurring at lower doses and in higher values relative to the base material. The low values of swelling despite microstructure coarsening caused by welding demonstrate the excellent swelling resistance of MA956, even after welding with the highest swelling values of 0.5% noted in the stir zone high heat input condition at 450 °C, 200 dpa. The dislocation behavior was inconsistent: the strongest trend was that network density was higher for welded versus base material, and an increase in loop diameter with temperature was observed. A rate theory model based on the observed microstructure suggests at high temperature interstitial loss to sinks was more likely to be dominant compared to mutual annihilation via point defect recombination, because of an increase of the radiation diffusion coefficient with temperature regardless of initial welded microstructure.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Soft-spring wall based non-periodic boundary conditions for non-equilibrium molecular dynamics of dense fluids

Non-equilibrium molecular dynamics (MD) simulations require imposition of non-periodic boundary conditions (NPBCs) that seamlessly account for the effect of the truncated bulk region on the simulated MD region. Standard implementation of specular boundary conditions in such simulations results in spurious density and force fluctuations near the domain boundary and is therefore inappropriate for coupled atomistic-continuum calculations. In this work, we present a novel NPBC model that relies on boundary atoms attached to a simple cubic lattice with soft springs to account for interactions from particles which would have been present in an untruncated full domain treatment. We show that the proposed model suppresses the unphysical fluctuations in the density to less than 1% of the mean while simultaneously eliminating spurious oscillations in both mean and boundary forces. The model allows for an effective coupling of atomistic and continuum solvers as demonstrated through multiscale simulation of boundary driven singular flow in a cavity. The geometric flexibility of the model enables straightforward extension to nonplanar complex domains without any adverse effects on dynamic properties such as the diffusion coefficient.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Developing Novel Multifunctional Materials for High-Efficiency Electrical Energy Storage

This is the final report for the program “Developing Novel Multifunctional Materials for High-efficiency Electrical Energy Storage”, funded by The U.S. Department of Energy’s (DOE) National Energy Technology Laboratory (NETL), and performed by University of Tennessee, from September 01, 2013 to August 31, 2018. Securing a sustainable energy economy by developing affordable and clean energy from renewable energy is a central element to the mission of DOE/NETL. To further this mission, NETL funds research and development of novel multifunctional materials that can be used for high-efficiency electrical energy storage. The main objective of this research program is to conduct fundamental and applied research that lead to successful development and demonstration of novel multifunctional materials, which can improve the efficiency and reduce the cost of hydrogen production with water electrolysis. The specific objectives of this research program include: 1) Design, fabrication and demonstration of thin/well-tunable liquid/gas diffusion layer (TT-LGDLs) with different pore morphologies, including pore sizes and pore porosities. 2) Development of comprehensive computational models of proton exchange membrane water electrolyzer cell (PEMECs) for the investigation of influence of different operating conditions and physical design parameters on its performance. 3) Surface modification of TT-LGDLs for better catalyst access and product/reactant removal, and smaller interfacial contact resistance (ICR). To achieve the above challenging goals, a multidisciplinary research team was formed to work on fundamental and applied research on the following three major technical areas: 1) Design, fabrication and demonstration of thin/well-tunable LGDLs (TT-LGDLs) by using photolithography and wet etching of thin titanium (Ti) foils. During the project period, the team has successfully fabricated TT-LGDLs with different pore morphologies, including pore sizes and pore porosities. The manufacturing steps mainly include cleaning thin Ti foil, supporting the foils, applying photoresist, patterning the photoresist with designed mask, exposing and developing, etching, removing photoresist, and lift-off and cleaning. The manufactured TT-LGDLs were characterized with optical microscopies and scanning electron microscopies. Their pore morphologies, including pore size and porosity, were derived based on advanced image process. The feasibility for scale-up manufacturing has been demonstrated. The TT-LGDLs have been successfully investigated for water splitting in PEMECs, which showing better performance than their counterparts fabricated with the traditional fiber-based materials. 2) Comprehensive computational modeling of a PEMEC. A comprehensive computational model has been successfully developed, and the influence of different operating conditions and physical design parameters on its performance has been investigated, including operating temperature, pressure, exchange current density, electrode thickness, membrane thickness, and interfacial resistance. Results obtained from the present model provide a comprehensive understanding of design parameter effects and consequently improve the design/performance in a PEMEC. 3) Surface modification of TT-LGDLs. The proposed surface modifications of TT-LGDLs by sputter coating and/ electroplating have been successfully demonstrated. It has been found that the performance of PEMECs can be improved by both methods, and the thickness of the electroplated gold thin layer has limited effects on the performance. With the help of the surface modifications, the PEMECs achieved the best ever performance compared with the public literatures. In addition to completion of the proposed method, microporous layers (MPLs) with both irregular micro and sphere nano titanium particles on novel TT-LGDLs was developed for the first time. The MPLs were fabricated by a low-temperature air spraying method, which provide a better catalyst access and product/reactant removal. In summary, under the close collaborations among the research team, all the tasks have been completed and the proposed research objectives have been fulfilled. All the technical milestones have been achieved and the project has been completed successfully. The technical breakthroughs obtained under this project provide novel LGDLs with well-tunable pore morphologies that can significantly improve the performance of water splitting and energy storage. This development can be directly used in existing and next generation energy storage and fuel systems.

08 HYDROGEN↗