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All sourcesNASA NTRSDOE OSTI
NASA NTRS2013

CFD Analysis for Assessing the Effect of Wind on the Thermal Control of the Mars Science Laboratory Curiosity Rover

The challenging range of landing sites for which the Mars Science Laboratory Rover was designed, requires a rover thermal management system that is capable of keeping temperatures controlled across a wide variety of environmental conditions. On the Martian surface where temperatures can be as cold as -123 C and as warm as 38 C, the rover relies upon a Mechanically Pumped Fluid Loop (MPFL) Rover Heat Rejection System (RHRS) and external radiators to maintain the temperature of sensitive electronics and science instruments within a -40 C to 50 C range. The RHRS harnesses some of the waste heat generated from the rover power source, known as the Multi Mission Radioisotope Thermoelectric Generator (MMRTG), for use as survival heat for the rover during cold conditions. The MMRTG produces 110 W of electrical power while generating waste heat equivalent to approximately 2000 W. Heat exchanger plates (hot plates) positioned close to the MMRTG pick up this survival heat from it by radiative heat transfer. Winds on Mars can be as fast as 15 m/s for extended periods. They can lead to significant heat loss from the MMRTG and the hot plates due to convective heat pick up from these surfaces. Estimation of this convective heat loss cannot be accurately and adequately achieved by simple textbook based calculations because of the very complicated flow fields around these surfaces, which are a function of wind direction and speed. Accurate calculations necessitated the employment of sophisticated Computational Fluid Dynamics (CFD) computer codes. This paper describes the methodology and results of these CFD calculations. Additionally, these results are compared to simple textbook based calculations that served as benchmarks and sanity checks for them. And finally, the overall RHRS system performance predictions will be shared to show how these results affected the overall rover thermal performance.

wind↗
DOE OSTI2023

Coupled Experimental and High-Temperature Discrete-Element Method Modeling Studies of Aluminosilicate Particle Handling in Concentrated Solar Power Environments

Chemically inert, aluminosilicate based particles have been investigated as both a thermal transport and sensible energy storage medium for concentrated solar power facilities. These particles will experience a wide range of operating temperatures (300-1000 K) and handling conditions (dense to dilute falling particle curtains, dense granular flows, or dense structures), requiring specially-designed and optimized infrastructures. The relative influence of collisional and frictional interactions between particles varies based on temperature-dependent particulate properties and greatly impacts the bulk, granular flow behavior. These underlying physics are captured using discrete element method modeling tools. However, this modeling method is computationally expensive as each particle position and interaction is tracked during the simulation. These modeling methods are further complicated by introducing temperature-dependent particle properties, high-temperature radiative exchange, and directional irradiation sources experienced by granular flows in concentrated solar power environments. Coupled experimental and numerical studies of aluminosilicate particles in rotary kilns and dense particle curtains were performed for bulk temperatures up to 1073 K. The three particle types investigated included Carbobead HSP 30 /60, Carbobead CP 30/60, and Granusil 4030. Temperature, spatial, and velocity profile data were extracted from experimental runs using embedded K-type thermocouple probes and particle image velocimetry techniques. Experimental and numerical studies were compared using spatial temperature profiles, velocity fields, and shape profiles of the bulk, granular flows. Numerical models were developed using commercially available discrete element method modeling software, Aspherix®. Existing Aspherix® functionality was expanded by introducing coupled radiative exchange modeling tools. The laboratory-scale rotary kiln was developed to investigate the steady-state heat and mass transfer performance of aluminosilicate particles based on particle type, bulk handling temperature, and wall roughness. The rotational speed of the rotary kiln was varied to control the relative impact of collisional and frictional effects upon the granular flow behavior. Heat and mass transfer performance was categorized based on the Froude number and the observed flow regimes of slipping, rolling, cascading, and centrifuging. Coupled discrete element method modeling studies were used to evaluate the effects of temperature-dependent, particulate mechanical properties upon bulk flow behavior and upon the relative effects of radiative, advective, and/or conductive heat transfer. A high-temperature (< 1073 K) falling particle curtain was similarly fabricated to investigate the heat and mass transfer performance of aluminosilicate particles in particle handling situations dominated by inter-particle collisions. The impact of particle type, flow preheat temperatures (< 1073K), and bulk mass flow rates were investigated upon the particle curtain shape, temperature, and velocity profiles. Coupled discrete element method modeling studies were performed to evaluate the varying impact of temperature-dependent, particulate mechanical properties on the bulk flow behavior and the temperature profile of the particle curtain.

14 SOLAR ENERGY↗
NASA NTRS2010

Environmental Stress Testing of the Single Sample Cylinder: A Proven Consensus Standard for Internal Gas Analysis (IGA) or Residual Gas Analysis (RGA)

In August 2008, Schuessler Consulting was contracted by NASA GSFC in support of the NASA Electronic Parts and Packaging (NEPP) program to perform two separate studies on moisture laden air in a stainless steel cylinder that had been designed to become a consensus standard for Test Method 1018. This Test Method was originally released for hybrids under Mil. Std. 883 but was quickly utilized on other microelectronic devices under the auspice of Mil. Std. 750. The cylinder had subsequently been fabricated for the 750 community. It was back-filled with moist air and subsequently analyzed over a period of time under a previous NASA contract. It had been shown that moisture in the 4000 - 5000 ppm range could be analyzed rather precisely with a mass spectrometer, commonly referred to as a Residual Gas Analyzer (RGA). The scope of this study was to ascertain if the composition and precision varied as a function of thermal shock at sub-zero temperatures and whether there was consensus when the standard was submitted to other RGA units. It was demonstrated and published that the consensus standard would yield precise RGA data for moisture within +/- 1% when optimized for a given RGA unit. It has been subsequently shown in this study at Oneida Research Services, that sub-zero storage did not affect that precision when a well-defined protocol for the analysis was followed. The consensus standard was taken to a second facility for analysis where it was found that moisture adsorption on the transfer lines caused precision to drop to +/- 12%. The Single Sample Cylinder (SSC) is a one liter stainless steel cylinder with associated sampling valves and has considerable weight and volume. But this considerable size allows for approximately 300 gas samples of the same composition to be delivered to any RGA unit. Lastly, a smaller cylinder, approximately 75 cc, of a second consensus standard was fabricated and tested with a different mix of fixed gases where moisture was kept in the 100 ppm range. This second standard has the potential of providing 30 gaseous samples and can be readily shipped to any analytical facility that desires to generate comparison RGA data. A series of comparison residual gas analyses was performed at the Honeywell Federal Manufacturing & Technologies facility in the National Nuclear Facility Administration s plant in Kansas City to complete this project. It was shown that improvements in the precision of a given RGA unit can be done by controlling the cycle time for each analysis and increasing analysis temperatures to minimize moisture adsorption. It was also found that a "one time event" in the subzero storage of the large SSC did not effect the units ability to continuously supply precise samples of the same chemistry, however the "event" caused a permanent +8% shift in the reported value of the moisture content. Lastly, a set of SSC RGA results was plotted on a common graph with DSCC "correlation study" RGA data. The result demonstrates the ability of the SSC to remove many of the individual variances that single, individual samples introduce. The consensus standards are now in storage at Oneida Research Services, one of the DSCC certified houses that does RGA to Military Standards, where they await future studies. The analytical data and the operational parameters of the instruments used are provided in the following discussion. Limitations and suggested means for improvement of both precision and accuracy are provided.

Schuessler, Philipp WH↗
DOE OSTI2021

Hairy nanoparticles by atom transfer radical polymerization in miniemulsion

Polymer nanoparticles with various architectures and functionalities are promising materials in numerous fields. Miniemulsion polymerization is one of the suitable pathways to prepare polymer nanoparticles since each droplet could act as a “nanoreactor”. A “smart” atom transfer radical polymerization (ATRP) catalytic system comprising Cu-TPMA/DS – (TPMA = tris(2-pyridylmethyl)amine, DS – = dodecyl sulfate anion) ion pair catalyst was efficiently applied in miniemulsion ATRP at low catalyst concentrations. Herein, hairy nanoparticles consisting of hydrophobic poly(n-butyl methacrylate) (P(BMA/EGDMA), EGDMA = ethylene glycol dimethacrylate) network “core” and hydrophilic oligo(ethylene oxide) methyl ether methacrylate (OEOMA) chains as “hair” were prepared by miniemulsion ATRP and a successive chain extension by aqueous ATRP from the particle surface. The addition of an inimer, 2-(α-bromoisobutyryloxy)ethyl methacrylate (HEMA-iBBr) to the P(BMA/EGDMA) network introduced more ATRP initiation sites for ATRP of OEOMA, enabling adjustment of the particle size from >400 nm to <150 nm. The miniemulsion system remained stable after the one pot synthesis of P(BMA/EGDMA)-g-POEOMA and P(BMA/EGDMA/HEMA-iBBr)-g-POEOMA, and the resulting polymer nanoparticles were re-dispersed in water for further modification. A zwitterionic monomer, [2-(methacryloyloxy)ethyl]dimethyl-(3-sulfopropyl)ammonium hydroxide (SBMA), was grafted from P(BMA/EGDMA/HEMA-iBBr)-g-POEOMA. The resulting hairy nanoparticles provide an avenue for the design and preparation of novel nanostructured materials.

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

Visible Light Photolysis at Single Atom Sites in Semiconductor Perovskite Oxides

Designing catalysts with well-defined active sites with chemical functionality responsive to visible light has significant potential for overcoming scaling relations limiting chemical reactions over heterogeneous catalyst surfaces. Visible light can be leveraged to facilitate the removal of strongly bound species from well-defined single cationic sites (Rh) under mild conditions (323 K) when they are incorporated within a photoactive perovskite oxide (Rh-doped SrTiO 3 ). CO, a key intermediate in many chemistries, forms stable geminal dicarbonyl Rh complexes (Rh + (CO) 2 ), that could act as site blockers or poisons during a catalytic cycle. For the first time, we demonstrate that CO removal can occur at mild temperatures (323 K) under low-energy red light (635 nm) irradiation, which is not possible for supported isolated-site Rh catalysts (0.2 wt % Rh/γ-Al 2 O 3 ). Photolysis of supported Rh + (CO) 2 complexes (e.g., 0.2 wt % Rh/γ-Al 2 O 3 ) has been demonstrated but is limited to high energy UV photons. Rigorous kinetic experiments elucidate disparate mechanisms for CO photodepletion from Rh-doped SrTiO 3 and supported isolated site Rh/γ-Al 2 O 3 . CO photodepletion from supported isolated site Rh/γ-Al 2 O 3 involves a direct metal to ligand charge transfer mechanism, whereas Rh-doped SrTiO 3 is governed by electron–hole pair formation in the perovskite. In this work, we show that under visible, low-energy red light, surface Rh species in Rh-doped SrTiO 3 introduce midgap energy states above the valence band that facilitate electronic excitations leading to surface CO removal. Isolated Rh sites in Rh-doped SrTiO 3 also exhibit exceptional stability under multiple CO photodepletion cycles. Overall, incorporating single sites into photoactive perovskite oxides is an effective strategy to influence surface chemistries with visible light.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2009

NanoSail-D: A Solar Sail Demonstration Mission

During the past decade, within the United States, NASA Marshall Space Flight Center (MSFC) was heavily engaged in the development of revolutionary new technologies for in-space propulsion. One of the major in-space propulsion technologies developed was a solar sail propulsion system. Solar sail propulsion uses the solar radiation pressure exerted by the momentum transfer of reflected photons to generate a net force on a spacecraft. To date, solar sail propulsion systems have been designed for large spacecraft in the tens to hundreds of kilograms mass range. Recently, however, MSFC has been investigating the application of solar sails for small satellite propulsion. Likewise, NASA Ames Research Center (ARC) has been developing small spacecraft missions that have a need for amass-efficient means of satisfying deorbit requirements. Hence, a synergistic collaboration was established between these two NASA field Centers with the objective of conducting a flight demonstration of solar sail technologies for small satellites. The NanoSail-D mission flew onboard the ill-fated Falcon Rocket launched August 2, 2008, and, due to the failure of that rocket, never achieved orbit. The NanoSail-D flight spare is ready for flight and a suitable launch arrangement is being actively pursued. Both the original sailcraft and the flight spare are hereafter referred to as NanoSail-D. The sailcraft consists of a sail subsystem stowed in a three-element CubeSat. Shortly after deployment of the NanoSail-D, the solar sail will deploy and mission operations will commence. This demonstration flight has two primary technical objectives: (1) to successfully stow and deploy the sail and (2) to demonstrate deorbit functionality. Given a near-term opportunity for launch on Falcon, the project was given the challenge of delivering the flight hardware in 6 mo, which required a significant constraint on flight system functionality. As a consequence, passive attitude stabilization of the spacecraft will be achieved using permanent magnets to detumble and orient the body with the magnetic field lines and then rely on atmospheric drag to passively stabilize the sailcraft in an essentially maximum drag attitude. This paper will present an introduction to solar sail propulsion systems and an overview of the NanoSail-D spacecraft.

Johnson, Les↗
DOE OSTI2018

Protein Scaffold Activates Catalytic CO 2 Hydrogenation by a Rhodium Bis(diphosphine) Complex

The utilization of CO 2 to generate chemical fuels, such as formic acid, is a potentially beneficial route to balance carbon emissions and reduce dependence on fossil fuels. The development of efficient catalysts for CO 2 hydrogenation is needed to implement this fuel generation. In the molecular catalyst design presented here, we utilize covalent attachment of a rhodium complex, ([Rh(PN gly P) 2 ] + where PN Gly P is defined as P Et 2 -CH 2 -N( CH 2 CO 2 - )-CH 2 -P Et 2 ) to a protein scaffold, lactococcal multidrug resistant regulator from Lactococcus lactis, to create an environment around the metal center that can be used to control substrate delivery and therefore enable and improve catalytic activity. The reactivity of the rhodium complex and the synthetic metalloenzyme were characterized by high pressure operando NMR techniques. The rhodium complex in solution is not a catalyst for CO 2 hydrogenation. The incorporation of the molecular complex into the protein scaffold results in a gain of function, turning on CO 2 hydrogenation activity. The metalloenzyme displays a turnover frequency of 0.38 h -1 at 58 atm and 298 K; and achieved an average turnover number of 14 3. Proposed catalytic intermediates generated and characterized indicate the protein scaffold enables catalysis by facilitating the interaction between CO 2 and the hydride donor intermediate. Research was funded by the Laboratory Directed Research and Development program at Pacific Northwest National Laboratory. The Pacific Northwest National Laboratory is operated by Battelle for the US Department of Energy. This structural work is supported as part of the Biological and Electron Transfer and Catalysis (BETCy) EFRC, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science (DE-SC0012518) to J.W.P. and O.A.Z. No competing financial interests have been declared.This work was performed in part using the William R. Wiley Environmental Molecular Sciences Laboratory, a U.S. Department of Energy (DOE) national scientific user facility sponsored by the DOE’s Office of Biological and Environmental Research and located and the Pacific Northwest National Laboratory (PNNL). Use of the Stanford Synchrotron Radiation Lightsource, SLAC National Accelerator Laboratory, is supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences under Contract No. DE-AC02-76SF00515. The SSRL Structural Molecular Biology Program is supported by the DOE Office of Biological and Environmental Research, and by the National Institutes of Health, National Institute of General Medical Sciences (including P41GM103393).

structural biology, protein crystallography, bioin↗
NASA NTRS2008

NaK Variable Conductance Heat Pipe for Radioisotope Stirling Systems

In a Stirling radioisotope power system, heat must continually be removed from the General Purpose Heat Source (GPHS) modules to maintain the modules and surrounding insulation at acceptable temperatures. The Stirling convertor normally provides most of this cooling. If the Stirling convertor stops in the current system, the insulation is designed to spoil, preventing damage to the GPHS, but also ending use of that convertor for the mission. An alkali-metal Variable Conductance Heat Pipe (VCHP) was designed to allow multiple stops and restarts of the Stirling convertor. In the design of the VCHP for the Advanced Stirling Radioisotope Generator, the VCHP reservoir temperature can vary between 40 and 120 C. While sodium, potassium, or cesium could be used as the working fluid, their melting temperatures are above the minimum reservoir temperature, allowing working fluid to freeze in the reservoir. In contrast, the melting point of NaK is -12 C, so NaK can't freeze in the reservoir. One potential problem with NaK as a working fluid is that previous tests with NaK heat pipes have shown that NaK heat pipes can develop temperature non-uniformities in the evaporator due to NaK's binary composition. A NaK heat pipe was fabricated to measure the temperature non-uniformities in a scale model of the VCHP for the Stirling Radioisotope system. The temperature profiles in the evaporator and condenser were measured as a function of operating temperature and power. The largest delta T across the condenser was 2S C. However, the condenser delta T decreased to 16 C for the 775 C vapor temperature at the highest heat flux applied, 7.21 W/ square cm. This decrease with increasing heat flux was caused by the increased mixing of the sodium and potassium in the vapor. This temperature differential is similar to the temperature variation in this ASRG heat transfer interface without a heat pipe, so NaK can be used as the VCHP working fluid.

Tarau, Calin↗
DOE OSTI2025

Neutron diffraction reveals protonation states in pyridoxal‐5′‐phosphate‐free and glycine external aldimine‐bound serine hydroxymethyltransferase

Serine hydroxymethyltransferase (SHMT) is a critical enzyme in the one-carbon (1C) metabolism pathway catalyzing the reversible conversion of L-Ser into Gly and concurrent transfer of 1C unit to tetrahydrofolate (THF) to give 5,10-methylene-THF (5,10-MTHF), which is used in the downstream syntheses of biomolecules critical for cell proliferation. The cellular 1C metabolism is hijacked by many cancer types to support cancer cell proliferation, making SHMT a promising target for the design and development of novel small-molecule antimetabolite chemotherapies. To advance structure-assisted drug design, knowledge of SHMT catalysis is crucial, but can only be fully realized when the atomic details of each reaction step governed by the acid–base catalysis are elucidated by visualizing active site hydrogen atoms. Here, we used room-temperature neutron crystallography to directly determine protonation states in Thermus thermophilus SHMT (TthSHMT), capturing protomer A in the apo form lacking the coenzyme pyridoxal 5′-phosphate (PLP), and protomer B as a ternary complex with PLP–Gly-external aldimine and (6S)-5-methyltetrahydrofolate (5MTHF). We observed protonation of the Schiff base nitrogen in PLP–Gly and neutrality of the catalytic Lys226 side chain in the ternary complex, whereas Lys226 is protonated and positively charged in the apo-active site. Furthermore, we obtained an X-ray structure of TthSHMT in complex with the substrate THF, which binds identically as 5MTHF at the peripheral binding site. In conclusion, the unique structural and functional information provided by neutron crystallography, in combination with X-ray structures, can be employed in the rational design of SHMT inhibitors.

X-ray crystallography↗
NASA NTRS2012

G-LiHT: Goddard's LiDAR, Hyperspectral and Thermal Airborne Imager

Scientists at NASA's Goddard Space Flight Center have developed an ultra-portable, low-cost, multi-sensor remote sensing system for studying the form and function of terrestrial ecosystems. G-LiHT integrates two LIDARs, a 905 nanometer single beam profiler and 1550 nm scanner, with a narrowband (1.5 nanometers) VNIR imaging spectrometer and a broadband (8-14 micrometers) thermal imager. The small footprint (approximately 12 centimeters) LIDAR data and approximately 1 meter ground resolution imagery are advantageous for high resolution applications such as the delineation of canopy crowns, characterization of canopy gaps, and the identification of sparse, low-stature vegetation, which is difficult to detect from space-based instruments and large-footprint LiDAR. The hyperspectral and thermal imagery can be used to characterize species composition, variations in biophysical variables (e.g., photosynthetic pigments), surface temperature, and responses to environmental stressors (e.g., heat, moisture loss). Additionally, the combination of LIDAR optical, and thermal data from G-LiHT is being used to assess forest health by sensing differences in foliage density, photosynthetic pigments, and transpiration. Low operating costs (approximately $1 ha) have allowed us to evaluate seasonal differences in LiDAR, passive optical and thermal data, which provides insight into year-round observations from space. Canopy characteristics and tree allometry (e.g., crown height:width, canopy:ground reflectance) derived from G-LiHT data are being used to generate realistic scenes for radiative transfer models, which in turn are being used to improve instrument design and ensure continuity between LiDAR instruments. G-LiHT has been installed and tested in aircraft with fuselage viewports and in a custom wing-mounted pod that allows G-LiHT to be flown on any Cessna 206, a common aircraft in use throughout the world. G-LiHT is currently being used for forest biomass and growth estimation in the CONUS and Mexico in support of NASA's Carbon Monitoring System (CMS) and AMIGA-Carb (AMerican Icesat Glas Assessment of Carbon). For NASA's CMS, wall-to-wall G-LiHT data have been acquired over intensive study sites with historic LiDAR datasets, dense inventory data, stem maps and flux tower observations. For AMIGA-Carb, G-LiHT transects have been acquired over ICESat tracks and USDA-FS inventory plots throughout the CONUS, and similar data will be acquired in Mexico during 2013. This talk will highlight recent science results from continental-scale transects landscape-scale deployments of G-LiHT, as well as seasonal forest dynamics from repeat pass G-LiHT acquisitions.

Cook, Bruce↗
NASA NTRS1991

Space transfer vehicle concepts and requirements. Volume 1: Executive summary

The objectives of the Space Transfer Vehicle (STV) Concepts and Requirements studies were to provide sensitivity data on usage, economics, and technology associated with new space transportation systems. The study was structured to utilize data on the emerging launch vehicles, the latest mission scenarios, and Space Exploration Initiative (SEI) payload manifesting and schedules, to define a flexible, high performance, cost effective, evolutionary space transportation system for NASA. Initial activities were to support the MSFC effort in the preparation of inputs to the 90 Day Report to the National Space Council (NSC). With the results of this study establishing a point-of-departure for continuing the STV studies in 1990, additional options and mission architectures were defined. The continuing studies will update and expand the parametrics, assess new cargo and manned ETO vehicles, determine impacts on the redefined Phase 0 Space Station Freedom, and to develop a design that encompasses adequate configuration flexibility to ensure compliance with on-going NASA study recommendations with major system disconnects. In terms of general requirements, the objectives of the STV system and its mission profiles will address crew safety and mission success through a failure-tolerant and forgiving design approach. These objectives were addressed through the following: engine-out capability for all mission phases; built-in-test for vehicle health monitoring to allow testing of all critical functions such as, verification of lunar landing and ascent engines before initiating the landing sequence; critical subsystems will have multiple strings for redundancy plus adequate supplies of onboard spares for removal and replacement of failed items; crew radiation protection; and trajectories that optimize lunar and Mars performance and flyby abort capabilities.

Source record↗
DOE OSTI2023

Chapter 14: Surface plasmon resonance enhanced artificial photosynthesis of chemical fuels for energy storage

Nanostructured noble metals such as Au, Ag, and Cu have interesting optical properties because of the oscillation motions of their surface electrons upon strong coupling with light under resonance conditions. This resonant oscillation motion of conduction electrons refers to surface plasmon resonance (SPR) and localized SPR (LSPR) when localized near the surface of a nanoparticle. The extinction spectrum of a solution of plasmonic nanoparticles has tunable wavelength responses from UV to NIR due to strong light scattering and absorption which are highly sensitive to the permittivity of the nanoparticles, their sizes and shapes, and chemical environment. Strong light scattering due to the LSPR of plasmonic nanoparticles creates a strong localized and far-field intensity capable of enhancing light absorption characteristics of a chromophore near a plasmonic surface. Engineering the chromophores’ radiative decay dynamics can be done by 1) increasing its radiative decay rate to increase its photoluminescence intensity and 2) increasing its nonradiative decay rates associated to direct charge transfer to the metal surface. Such interesting photophysical properties of a chromophore can be extended to other light-absorbing materials such as semiconductor thin films and nanostructures. This plasmonic effect on the photophysics of a light-absorbing material can be theoretically and experimentally validated. The phenomenon has also been applied to advanced optoelectronic devices such as organic light-emitting diodes (OLED)1 and organic photovoltaics (OPV).2-4 The local field created by the SPR can provide an intense EM field to enhance photoluminescence emission of an organic chromophore5-8 and Raman scattering of an organic molecule, and single-molecule Raman9-10 can be detected on specially designed LSPR substrate. (Figure 1 on SPR for energy) Recent studies suggest that LSPR can be incorporated in light-harvesting and conversion systems to increase energy conversion in a solar cell and photoelectrochemical cell and chemical transformations of CO2 to chemical fuels.11-12 Plasmonic active metals naturally exhibit catalytic activities for electrochemical fuel conversion that can be enhanced by engineering their structures to form unique catalytic structures such as symmetry-broken Au-Cu Janus nanocrystals.13 These studies are critical to addressing the global challenges of energy14-15 and CO2 emission from nonrenewable sources such as coal, petroleum, and natural gas.16-17 Electrochemical systems comprised of unique photonic structures and functions that enable efficient and affordable energy harvesting/conversion/storage are highly desired for providing safe and environment-friendly energy sources. This chapter reviews our recent work of LSPR enabled photoelectrochemical water splitting and recent advances in LSPR-enabled CO2 reduction and photochemical reactions reported in the literature. Scientific and technical challenges of applying LSPR to enhance these energy conversion and storage systems are discussed at the conclusion of this chapter.

Pan, Shanlin↗
DOE OSTI2020

FAST-1.0 Software Acceptance Testing Report

The purpose of this document is to detail the software testing of FAST-1.0 through unit, integration, and assessment tests. More than 400 tests were designed to provide coverage of the requirements for FAST-1.0. These requirements were developed in the NRC Statement of Work (SOW) for NRC Agreement Number NRC-HQ-25-14-D-001 and are transcribed to this document as part of the Software Quality Assurance Plan for the FAST Code System, PNNL-28767. FAST 1.0 represents the merger of the FRAPCON and FRAPTRAN codes and as such FAST-1.0 performs steady state and transient fuel performance calculations described below. FAST-1.0 calculates the steady state response of light-water reactor fuel rods during long-term burnup. The code calculates temperature, pressure, and deformation of a fuel rod as functions of time-dependent fuel rod power and coolant boundary conditions. The phenomena modeled by the code include: 1) heat conduction through fuel and cladding to the coolant; 2) cladding elastic and plastic deformation; 3) fuel-cladding mechanical interaction; 4) fission gas release from the fuel and rod internal pressure; and 5) cladding oxidation. FAST is used to perform independent calculations for regulatory evaluations of fuel performance under normal operation and anticipated operational occurrences (AOOs). FAST calculates the temperature and deformation history of a fuel rod as a function of time-dependent fuel rod power and coolant boundary conditions. The phenomena modeled by FAST include: 1) heat conduction; 2) heat transfer from cladding to coolant; 3) elastic-plastic fuel and cladding deformation; 4) cladding oxidation; 5) fission gas release; and 6) fuel rod gas pressure. FAST code assessment, development and maintenance drive a significant portion of the NRC fuel research activities and the tools are used in a substantial number of regulatory products. Given the centrality of the FAST code to the effectiveness of fuel research, it is critical to assess, develop and maintain this tool.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2019

MaLTESE: Large-Scale Simulation-Driven Machine Learning for Transient Driving Cycles

Optimal engine operation during a transient driving cycle is the key to achieving greater fuel economy, engine efficiency, and reduced emissions. In order to achieve continuously optimal engine operation, engine calibration methods use a combination of static correlations obtained from dynamometer tests for steady-state operating points and road and/or track performance data. As the parameter space of control variables, design variable constraints, and objective functions increases, the cost and duration for optimal calibration become prohibitively large. In order to reduce the number of dynamometer tests required for calibrating modern engines, a large-scale simulation-driven machine learning approach is presented in this work. A parallel, fast, robust, physics-based reduced-order engine simulator is used to obtain performance and emission characteristics of engines over a wide range of control parameters under various transient driving conditions (drive cycles). We scale the simulation up to 3,906 nodes of the Theta supercomputer at the Argonne Leadership Computing Facility to generate data required to train a machine learning model. The trained model is then used to predict various engine parameters of interest, and the results are compared with those predicted by the engine simulator. Our results show that a deepneural-network-based surrogate model achieves high accuracy: Pearson product-moment correlation values larger than 0.99 and mean absolute percentage error within 1.07% for various engine parameters such as exhaust temperature, exhaust pressure, nitric oxide, and engine torque. Once trained, the deep-neural-network-based surrogate model is fast for inference: it requires about 16 mu s for predicting the engine performance and emissions for a single design configuration compared with about 0.5 s per configuration with the engine simulator. Moreover, we demonstrate that transfer learning and retraining can be leveraged to incrementally retrain the surrogate model to cope with new configurations that fall outside the training data space.

deep learning↗
DOE OSTI2025

Fundamental flow characterization for LiCl–KCl molten salt natural circulation closed loop

Molten salt flow characterization presents numerous challenges due to the hostile environments that cause corrosion and erosion of instrumentation and structural components. To support future molten salt flow characterization under natural convection conditions, a LiCl–KCl eutectic molten salt loop was designed and constructed. The primary objective of this loop is to facilitate natural convection as the principal cooling mechanism, enabling insights into the physics behind natural convection in closed loops and serving as a baseline for loop dimensional and non-dimensional analyses. Here, this study summarizes the fundamental functions employed for flow characterization and introduces a model to estimate flow rate when intrusive instrumentation is unavailable. The approach relies solely on structural surface measurements to avoid flow disturbances. Furthermore, a comprehensive thermal–hydraulic analysis is included to deepen understanding of the system’s behavior.

22 - GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2019

Dynamical level-crossing model for the time-dependent electron emission from dielectric surfaces in symmetric dielectric barrier discharges

In field emission plasmas, electrons that initiate plasma formation come from the surface of a metallic electrode, or wall, with emission controlled by the electron-work function of the wall, and can be computed via the Fowler-Nordheim formula. Impinging ions modify the rate at which electrons leave the surface, and are accounted via the coefficient of secondary electron emission. However, in the case of dielectric surfaces, the microscopic mechanism by which electrons are emitted is not as well understood. While simulations of dielectric barrier discharge plasmas assume an initial density of electrons in a time-dependent simulation, whether the presence of electrons is a necessary ambient condition or whether it is a result of emission from a surface is not clear. This is particularly relevant in the context of micro and nanoscale plasma generators when surface-related effects become more important. Here we consider electron emission from dielectric surfaces in the context of dielectric barrier discharges. The configuration of interest consists of two parallel-plate metallic electrodes, each covered by a dielectric layer. Assuming that the initial electrons for plasma formation arise from the surface, we compute the rate of charge transfer from surfaces, which is a necessary, but not sufficient, condition for plasma formation. This paper presents the application of the theory of nonadiabatic transitions (dynamical level crossing) to the problem of electron emission from dielectric surfaces in dielectric barrier discharges. Furthermore, the microscopic model of electron transfer described here has potential applications in the design of micro and nanoscale plasma generators.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRSDate not supplied

Quantifying radiation quality for space relevant radiation types: Fitting excess risk models to three combined HZE-irradiated mouse datasets

Radiation health risks are predominantly derived from low linear energy transfer (LET) terrestrial exposures; however, space radiation includes exposure to high-LET and high-charge, high-energy (HZE) particles. Accurately quantifying the differences in radiation quality between the space and terrestrial radiation environments is important for assessing and predicting health risks for astronauts. Weil et al. 2009 and 2014 used two different inbred mouse strains to study differences in hepatocellular carcinoma (HCC) tumorigenesis after exposures to low- and high- LET radiation. More recently, Edmundson et al. 2020 provided valuable new tumor data in outbred mice that were exposed to low- and high-LET radiation. The present study aims to rigorously investigate a relative biological effectiveness (RBE) factor by leveraging the HCC tumor data from Weil et al. 2009, Weil et al. 2014, and Edmundson et al. 2020. The three experiments were similarly designed, allowing the raw data to be combined into a pooled dataset to estimate excess relative risk (ERR) and excess absolute risk (EAR) models using Bayesian Poisson regression. These effect estimates from the pooled data provide greater power to calculate a data driven RBE. Extensive sensitivity analyses test the robustness of RBE estimates to various model assumptions. The following questions will be explored through the sensitivity analyses: • Is the shape of the dose response different for low-LET radiation and HZE radiation, indicating that RBE is a function of dose? • Does attained age modify the effect estimates differently for low-LET radiation and HZE radiation, indicating RBE is a function of attained age? • Are the effect estimates and RBE estimates different for inbred mouse strains and outbred mouse strains? • Do assumptions about differences in ERR models and EAR models change the estimated RBE? Additional studies would be needed to validate the findings from these exploratory analyses.

Lori J. Chappell↗
NASA NTRS2009

System Modeling of Metabolic Heat Regenerated Temperature Swing Adsorption (MTSA) Subassembly for Prototype Design

This paper describes modeling methods for the three core components of a Metabolic heat regenerated Temperature Swing Adsorption (MTSA) subassembly: the sorbent bed, a sublimation (cooling) heat exchanger (SHX), and a condensing icing (warming) heat exchanger (CIHX). The primary function of the MTSA, removing carbon dioxide from a ventilation loop, is performed via the sorbent bed. The CIHX is used to heat the sorbent bed for desorption and to remove moisture from the ventilation loop while the SHX is alternately employed to cool the sorbent bed via sublimation of a spray of water at low pressure to prepare the reconditioned bed for the next cycle. This paper describes a system level model of the MTSA as developed in Thermal Desktop and SINDA/FLUINT including assumptions on geometry and physical phenomena, modeling methodology and relevant pa ra mete rizatio ns. Several areas of particular modeling interest are discussed. In the sorbent bed, capture of the translating CO2 saturation front and associated local energy and mass balance in both adsorbing and desorbing modes is covered. The CIHX poses particular challenges for modeling in SINDA/FLUINT as accounting for solids states in fluid submodels are not a native capability. Methods for capturing phase change and latent heat of ice as well as the transport properties across a layer of low density accreted frost are developed. This extended modeling capacity is applicable to temperatures greater than 258 K. To extend applicability to the minimum device temperature of 235 K, a method for a mapped transformation of temperatures from below the limit temperatures to some value above is given along with descriptions for associated material property transformations and the resulting impacts to total heat and mass transfer. Similar considerations are shown for the SHX along with assumptions for flow mechanics and resulting model methods for sublimation in a flow.

Bower, Chad↗