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NASA NTRS2005

Influence of Nucleation Mechanisms on the Radiative Properties of Deep Convective Clouds and Subvisible Cirrus in CRYSTAL/FACE

During the past few years we have conducted work on several different topics, as reflected by our publications. As one of the Co-Project scientists for The Cirrus Regional Study of Tropical Anvils and Cirrus Layers - Florida Area Cirrus Experiment (CRYSTAL FACE) we worked to help design the mission and then conduct it in the field. Another major activity during the past two years has been to pull together various groups to formulate plans for follow on missions to CRYSTAL FACE. We organized a workshop at the University of Colorado during the summer of 2003 to assess the best locations for future missions. Working with a group of about 10 scientists from around the country we prepared a science-planning document (Tropical Composition, Cloud and Climate Coupling Experiment (TC(sup 4)) that outlined the rationale, locations, strategy to accomplish the goals, and possible payloads for a set of three tropical missions. We also prepared background materials for various NRAs being prepared at NASA Headquarters for missions in Costa Rica, Darwin and Guam. In conjunction with the group at NASA Ames we have helped build a new numerical model for deep convection and have applied that model to simulate the CRYSTAL data. Our goal in particular has been to better understand how convection distributes water vapor isotopes. CRYSTAL observations of water isotopes are very different from those suggested by previous workers who assumed the isotopes would obey Rayleigh fractionation. The water isotope study has several implications. First it is a check on the realism of the deep convection model. Second, the isotopes are a measure of the precipitation removal in the atmosphere. Hence they provide a constraint on a parameter that is difficult to otherwise measure. Finally it has been suggested that isotopes may be the key to unraveling the water transport into the stratosphere and upper troposphere. Such transport is critical both for the radiation balance and for stratospheric chemistry. Ours is the first model that is able to treat this transport. Our initial results have just been submitted to Geophys. Res. Lett (Smith et al., 2005). Essentially we are able to explain the vertical profiles of isotopes in the tropical tropopause transition layer. We are also able to account for stratospheric humidity and isotope abundances with this model. We have also been heavily involved in trying to improve our understanding of nitric acid condensation on ice. Gao et al (2004) have shown that water supersaturations above ice occur when the atmosphere is supersaturated with respect to nitric acid trihydrate. As one of the co-authors of that work, we suggested the mechanism that may explain why this is occurring. Essentially, ice does not like to grow near unit supersaturation, but does so because the water molecules can find sites on the ice surface to attach themselves to before they fly off the ice surface. This phenomena was well known in the 1960s when it was a source of debate about whether condensation and evaporation coefficients for ice would be the same. Evaporation does not require any molecular orientation, while condensation does, so it was possible that the coefficients would differ. They don't differ because the water molecules rapidly move across the surface and find places to attach. Nitric acid may be occupying these preferred sites and therefore the water molecules can't find a desirable place to attach. We anticipate that this research will be the subject of laboratory work during the coming few years. Another possibility that has been suggested is that cubic ice is forming in clouds. We have measured the vapor pressure of cubic ice, and plan to publish that result in the next few months. We have also been working on additional aspects of the condensation of nitric acid on ice. With Y. Kondo we studied the condensation of NOy on ice using the SOLVE data. Gamblin et al. have continued this work. The CRYSTAL NOy and HNO, groups have shown th their data can be fit using standard Langmuir isotherms as suggested in some, but not all, laboratory studies. We have found in the SOLVE data set that this is not the case. Moreover some laboratory studies show there are important kinetic effects that may be occurring in the atmosphere limiting the transfer of nitric acid to the ice. The SOLVE data seem consistent with these studies. We are currently re-analyzing the CRYSTAL data to look for these kinetic effects. There are a number of implications of these studies. One of the more interesting is that the nitric acid coating on ice can be used as a cloud clock to determine how long the cloud parcel has been in existence. We have also been involved with several laboratory studies. We have worked to improve the database on ice optical constants, which are critical for remote sensing. We have also studied the ways in which ice nucleates on clays. We suspect now that the standard theories used for depositional ice nucleation are completely incorrect. Further work will be needed to develop a new theory.

Toon, Owen B.↗

NASA NTRS2001

TIGER Burned Brightly in JAMIC

The Transition From Ignition to Flame Growth Under External Radiation in 3D (TIGER- 3D) experiment, which is slated to fly aboard the International Space Station, conducted a series of highly successful tests in collaboration with the University of Hokkaido using Japan's 10-sec JAMIC drop tower. The tests were conducted to test engineering versions of advanced flight diagnostics such as an infrared camera for detailed surface temperature measurements and an infrared spectroscopic array for gas-phase species concentrations and temperatures based on detailed spectral emissions in the near infrared. Shown in the top figure is a visible light image and in the bottom figure is an infrared image at 3.8 mm obtained during the microgravity tests. The images show flames burning across cellulose samples against a slow wind of a few centimeters per second (wind is from right to left). These flow velocities are typical of spacecraft ventilation systems that provide fresh air for the astronauts. The samples are ignited across the center with a hot wire, and the flame is allowed to spread upwind and/or downwind. As these images show, the flames prefer to spread upwind, into the fresh air, which is the exact opposite of flames on Earth, which spread much faster downwind, or with the airflow, as in forest fires.

Olson, Sandra L.↗

DOE OSTI2025

Stability, electronic quantum states, and magnetic interactions of Er 3+ ions in Ga 2 ⁢O 3

Here, we report an ab initio study of phase stability, defect formation, electronic structure, and multiple magnetic, Dzyaloshinskii-Moriya, optical, hyperfine, and crystal field interactions in erbium (Er)-doped wide band gap 𝛼- and 𝛽-gallium oxides (Ga 2 ⁢O 3 ), critically important to make a foundation for both optoelectronic and quantum information applications. The chemical, structural, mechanical, and dynamical stabilities of the pristine phases are confirmed from respective negative formation energies, negative cohesive energies, favorable elastic constants, and positive phonon frequencies. The phonon dispersions indicate that the Ga-O bonds are uniform in the 𝛼-phase, while they vary in the 𝛽-phase due to the anisotropic polyhedral movement. The defect formation energy analysis confirms that both Er-doped 𝛼- and 𝛽−Ga 2 ⁢O 3 prefer Er 3+ (neutral) state. The underestimated band gaps of the pristine phases from standard density functional theory (DFT) calculations as compared to experimental values are corrected by employing the hybrid functional calculations, resulting in the indirect band gaps of 5.21 eV in 𝛼−Ga 2 ⁢O 3 and 4.94 eV in 𝛽−Ga 2 ⁢O 3 . The site preference energy analysis indicates partial occupation of Er in the octahedral site of Ga. The anisotropic nature of hyperfine tensor coefficients of Er is similar in both phases, which may be due to the occupation of Er in the same octahedral Ga site. On the other hand, the calculated magnetic exchange interaction between two Er dopants is negative for 𝛼 and positive for 𝛽, indicating an antiferromagnetic (AFM) ground state in the former and a ferromagnetic (FM) ground state in the latter. Large values of Dzyaloshinskii-Moriya interactions (DMIs) are obtained along the 𝑥 direction in the 𝛼 and along the 𝑦 direction in the 𝛽. The large DMI may support exotic magnetic textures, a promising direction for spintronic applications. The analysis of dielectric constants and refractive indices of both pristine and Er-doped phases shows a good agreement with available experimental values. The calculated optical anisotropy is slightly higher in 𝛽 than those in 𝛼, which is due to the involvement of lower symmetry in 𝛽. The crystal field coefficients (CFCs) calculated from DFT are used to analyze 4⁢𝑓 multiplets and 4⁢𝑓 −4⁢𝑓 transitions. Thus calculated lowest energy level of the first excited state to the lowest energy level of the ground state is about 1.53 µ⁢m, which is in a good agreement with available experiments, and it falls within the quantum telecommunication wavelength range.

3-dimensional systems↗

DOE OSTI2020

Atomic cooperation in enhancing magnetism: (Fe, Cu)-doped CeCo 5

Developing permanent magnet alloys with decreased critical elements (e.g., Nd, Dy, and Co) requires identifying compositions and structures with uniaxial magneto-crystalline anisotropy energy (MAE), large magnetization, and a high ferromagnetic transition temperature (Curie temperature - T C ). One approach to minimizing the critical elements in potential permanent magnet alloys is to use overly produced Ce, which is less critical. Furthermore, reducing Co content in RCo 5 (R = Rare Earth) alloys is necessary since Co is also a critical element. An obvious choice for decreasing Co content is a substitution with non-critical Fe. However, the Fe is not stable in the lattice due to the reduced number of d -electrons. Concomitant substitution of Cu stabilizes Fe substitution. Employing first-principles electronic structure theory, we identify the weakly localized nature of cobalt in CeCo 5 , which causes high uniaxial magnetic anisotropy of ~10 MJ/m 3 . In contrast, substituted Cu delocalizes the Co’s 3 d -states, resulting in lower anisotropy. Calculations show that 10% Cu can stabilize 20% Fe subsituted for Co, which significantly enhances magnetic moment in the Ce (Co, Fe, Cu) 5 . We report this prediction is in good agreement with a single-crystal experiment in which the optimal composition was identified to be 15% of Fe and 12% Cu. The competitive non-equivalent Co sites preferred by Cu and Fe, a unique electronic structure including exchange and crystal field splitting, and rigid band shift variation are borne by 3 d states of Co, Fe, and Cu around the Fermi level, all play an essential role in tuning the magnetic properties.

36 MATERIALS SCIENCE↗

NASA NTRS2020

Durability of YSZ Coated Ti2AlC in 1300 °C Mach 0.3 Burner Rig Tests

A thermal barrier coating system survived burner rig testing at 1300 °C for 500 h. A 160 µm thick yttria stabilized zirconia (YSZ) coating was applied to a Ti2AlC MAX phase bar sample by plasma spray physical vapor deposition (PS-PVD) and tested face-on in an atmospheric Mach 0.3 jet fuel burner, using 5-h thermal cycles. No thermal barrier coating (TBC) spallation or recession was observed, only a 2.4 mg/cm2 mass gain. The modest weight gain precluded severe volatility losses under high velocity burner conditions. The coating surface exhibited colonies of (111)flourite fiber-textured columns separated by craze patterns, with no visible moisture attack. The metastable tetragonal t' YSZ phase was obtained initially, transitioning to equilibrium teq and cubic YSZ, but with little detrimental monoclinic. The thickness of the alumina TGO was ~21 to 23 μm under the heated YSZ face and ~13 to 15 μm on the uncoated, cooler backside. The backside exhibited removal of initial transient TiO2 nodules and partial etching of the underlying Al2O3 scale by volatile hydroxides formed in high temperature, high velocity water vapor. Aerodynamic forces produced some bending of the cantilevered sample via creep. The test indicated exceptional stability of YSZ coatings on Ti2AlC under turbine conditions, with thermal expansion matching playing a key role. The purpose of this study was to demonstrate long term durability of YSZ/MAX phase system in aggressive high temperature burner rig testing. MAX phases have been keenly studied because of their unique crystal structure and intriguing properties (Refs. 1 and 2). Having Mn+1(Al,Si)(C,N)n general composition, they are defined as ceramics, but possess unusual desirable attributes such as high conductivity, thermal shock resistance, easy machinability, and deformation tolerance. The mechanical properties derive from weak M-(Al,Si) bonding in the basal plane that leads to sliding and kinking in preference to catastrophic crack growth. Like most ceramics they are phase stable at high temperatures, generally up to 1500 °C. High temperature oxidation resistance is excellent for alumina-forming Ti3AlC2, Ti2AlC, and Cr2AlC, as reviewed by Tallman, et al. (Ref. 3). Compatibility with α-Al2O3 scales is further enhanced in cyclic exposures by a close matching of thermal expansion coefficients, (Ref. 4) i.e., (~9.3, 10.2, 11.3×10–6/K for Al2O3, Ti2AlC, and YSZ, to be discussed). Turbine environments generally contain 10 percent water vapor in the combustion gases, therefore moisture effects can be a concern for some materials (Ref. 5). Furnace tests of MAX phases in high temperature steam generally showed little effect on Al2O3 scale growth (Ref. 6). However, high velocity and high pressure gas can influence scale losses by the formation of volatile reaction products, such as TiO(OH)2 and Al(OH)3 (Refs. 7 to 10). This phenomenon had been discussed for 1100 to 1300 °C high pressure burner rig tests of Ti2AlC (Ref. 11). A single cubic growth rate parameter kcubic was measurably lower than comparable furnace TGA data, but it could be matched reasonably well if corrected for a slight volatility term. In general, a two-parameter cubic-linear growth-volatility law was believed to apply. Corresponding scale volatility loss rates, directly measured at 1300 °C on a pre-oxidized sample, were moderate (0.012 mg/cm2/h) and largely attributed to removal of the initial TiO2 transient scale. A related CH4 burner study of high purity Cr2AlC MAX phase demonstrated 1200 °C durability after 500 rapid (5 min. heat and 2 min. cool) thermal shock cycling (29 h hot time) (Ref. 12). Heating and cooling rates were ~1000 and 500 °C per minute, with a gas velocity of 5 m/s, producing a 75 °C/mm gradient. A 7 μm Al2O3 surface scale and a 13 μm Cr7C3 depletion zone formed with no signs of failure. No evidence of scale volatility was evident, although weight change was not provided, the velocity was moderate, and the total hot time was not extensive. The same high gradient BRT was used to produce 1400 °C surface temperatures for a YSZ/Cr2AlC/IN738 system in the first study of MAX phases used as bond coats for thermal barrier coatings (TBC) (Ref. 25). Here TBC failure was reported after 745 cycles, with only a 1.5 μm Al2O3 scale entrained within a porous, Cr7C3 bondcoat depletion phase. YSZ thermal barrier coatings have been considered to be a compatible complement to Al-MAX phases because of thermal expansion matching and extremely low volatility in water vapor. Initial studies showed superior oxidative stability up to 1300 °C, for long times (at least 500 h) for Ti2AlC substrates and less (268 h) for Cr2AlC, while withstanding large alumina TGO scale thickness (~35 to 40 μm) (Refs. 13 and 14). By comparison, typical superalloy systems can only survive 1150 °C maximum interface temperatures for extended periods, with a maximum sustained TGO below 10 μm (Ref. 15). High temperature SiC based systems are known to form slow-growing SiO2 scales. But these are subject to rate enhancement and volatile Si(OH)4 products in the presence of water vapor, as described comprehensively by Opila, et al. (Refs. 5, 16 to 19). Net weight losses are generally observed in high velocity, high pressure burner rig studies (e.g., 0.084 mg/cm2/h at 1300 °C) (Ref. 20). Furthermore, the loss rates have been shown from chemical physics to scale with v1/2 and pH2O 2 (Ref. 16). Low activity, moisture-resistant environmental barrier coatings (EBC), such as rare earth silicates, are needed to prevent substrate recession under turbine conditions (Refs. 21 to 23).

Smialek, James L.↗

NASA NTRS2014

Virtual Reality as a Medium for Sensorimotor Adaptation Training and Spaceflight Countermeasures

Astronauts experience a profound sensorimotor adaptation during transition to and from the microgravity environment of space. With the upcoming shift to extra‐long duration missions (upwards of 1 year) aboard the International Space Station, the immediate risks to astronauts during these transitory periods become more important than ever to understand and prepare for. Recent advances in virtual reality technology enable everyday adoption of these tools for entertainment and use in training. Embedding an individual in a virtual environment (VE) allows the ability to change the perception of visual flow, elicit automatic motor behavior and produce sensorimotor adaptation, not unlike those required during long duration microgravity exposure. The overall goal of this study is to determine the feasibility of present head mounted display technology (HMD) to produce reliable visual flow information and the expected adaptation associated with virtual environment manipulation to be used in future sensorimotor adaptability countermeasures. To further understand the influence of visual flow on gait adaptation during treadmill walking, a series of discordant visual flow manipulations in a virtual environment are proposed. Six healthy participants (3 male and 3 female) will observe visual flow information via HMD (Oculus Rift DK2) while walking on an instrumented treadmill at their preferred walking speed. Participants will be immersed in a series of VE's resembling infinite hallways with different visual characteristics: an office hallway, a hallway with pillars and the hallway of a fictional spacecraft. Participants will perform three trials of 10 min. each, which include walking on the treadmill while receiving congruent or incongruent visual information via the HMD. In the first trial, participants will experience congruent visual information (baseline) where the hallway is perceived to move at the same rate as their walking speed. The final two trials will be randomized among participants where the hallway is perceived to move at either half (0.5x) or twice (2.0x) their preferred walking speed. Participants will remain on the treadmill between trials and will not be warned of the upcoming change to visual flow to minimize preparatory adjustments. Stride length, step frequency and dual‐support time will be quantified during each trial. We hypothesize that participants will experience a rapid modification in gait performance during periods of adaptive change, expressed as a decrease in step length, an increase in step frequency and an increase in dual‐support time, followed by a period of adaptation where these movement parameters will return to near‐baseline levels. As stride length, step frequency and dual support times return to baseline values, an adaptation time constant will be derived to establish individual time‐to‐adapt (TTA). HMD technology represents a paradigm shift in sensorimotor adaptation training where gait adaptability can be stressed using off‐the‐shelf consumer products and minimal experimental equipment, allowing for greater training flexibility in astronaut and terrestrial applications alike.

Madansingh, S.↗

NASA NTRS2006

Ignition Characterization Test Results for the LO2/Ethanol Propellant Combination

A series of contracts were issued by the Marshall Space Flight Center (MSFC) of the National Aeronautics and Space Administration (NASA) under the auspices of the Exploration Systems Mission Directorate to develop and expand the maturity of candidate technologies considered to be important for future space exploration. One such technology was to determine the viability of incorporating non-toxic propellants for Reaction Control Subsystems (RCS). Contract NAS8-01109 was issued to Aerojet to develop a dual thrust Reaction Control Engine (RCE) that utilized liquid oxygen and ethanol as the propellants. The dual thrust RCE incorporated a primary thrust level of 870 lbf, and a vernier thrust level of 10 - 30 lbf. The preferred RCS approach for the dual thrust RCE was to utilize pressure-fed liquid oxygen (LOX) and ethanol propellants; however, previous dual thrust feasibility testing incorporated GOX/Ethanol igniters as opposed to LOX/Ethanol igniters in the design. GOX/Ethanol was easier to ignite, but this combination had system design implications of providing GOX for the igniters. A LOX/Ethanol igniter was desired; however, extensive LOX/Ethanol ignition data over the anticipated operating range for the dual thrust RCE did not exist. Therefore, Aerojet designed and tested a workhorse LOX igniter to determine LOX/Ethanol ignition characteristics as part of a risk mitigation effort for the dual thrust RCE design. LOX, encompassing potential two-phase flow conditions anticipated being present in real mission applications. A workhorse igniter was designed to accommodate the hll LOX design flowrate, as well as a reduced GOX flowrate. It was reasoned that the initial LOX flow through the igniter would flash to GOX due to the latent heat stored in the hardware, causing a reduced oxygen flowrate because of a choked, or sonic, flow condition through the injection elements. As LOX flow continued, the hardware would chill-in, with the injected oxygen flow transitioning from cold GOX through two-phase flow to subcooled LOX. permitted oxygen state points to be determined in the igniter oxidizer manifold, and gas-side igniter chamber thermocouples provided chamber thermal profile characteristics. The cold flow chamber pressure (P(sub c)) for each test was determined and coupled with the igniter chamber diameter (D(sub c)) to calculate the characteristic quench parameter (P(sub c) x D(sub c)), which was plotted as a function of core mixture ratio, m. Ignition limits were determined over a broad range of valve inlet conditions, and ignition was demonstrated with oxygen inlet conditions that ranged from subcooled 210 R LOX to 486 R GOX. Once ignited at cold GOX conditions, combustion was continuous as the hardware chilled in and the core mixture ratio transitioned from values near 1.0 to over 12.5. Pulsing is required in typical RCS engines; therefore, the workhorse igniter was pulse tested to verify the ability to provide the required ignition for a pulsing RCE. The minimum electrical pulse width (EPW) of the dual thrust RCE was 0.080 seconds.

Popp, Christopher G.↗

NASA NTRSDate not supplied

An Approach to Shape Parameterization Using Laboratory Hypervelocity Impact Experiments

NASA’s Orbital Debris Program Office relies on laboratory-based impact tests to supplement the measurement data of on-orbit events that defines the orbital debris environment. These experiments provide information that is essential to interpreting the radar and optical measurements of orbital fragmentation events into useful metrics, such as characteristic size of the debris, and to providing a better understanding of the distributions of fragment populations in terms of their masses, material constituents, fragment densities, cross-sectional areas, area-to-mass ratios, shapes, etc. The Satellite Orbital Debris Characterization Impact Test (SOCIT) was a notable laboratory impact experiment conducted in 1992 using a surplus U.S. Navy Transit navigation satellite of the 1960s. The data from this ground-based experiment were combined with on-orbit measurements to develop the NASA Standard Satellite Breakup Model (SSBM). To account for advancements in satellite design and construction since, a new impact test series – DebriSat – was conducted in 2014. This test utilized a high-fidelity mock-up spacecraft that better represents the materials and construction techniques used to design and manufacture modern spacecraft. Together, these tests offer valuable data to model an orbital debris environment composed of legacy and modern spacecraft. This paper presents an overview of the two laboratory impact tests, comparing their fragment parameter distributions with each other and with relevant distributions from the NASA SSBM. The categorization and descriptions of fragment shapes are of significant interest for future work, yet there are marked differences in the definitions of shape categories between each dataset. The categorizations of constituent materials, and the measurement techniques employed to populate these two datasets, are also different. New rubrics simplify and equate the categorizations between datasets to aid comparative analyses and to facilitate the potential use of both datasets in tandem with future environmental debris models. A preferred approach to classifying shape across disparate datasets uses the characteristic-length dimensions, and a simplified shape classification based on physical, solid-body dimensions, to mathematically construct an encapsulating right-circular cylinder that represents the fragment. The ratio of cylinder length-to-diameter (L:D) then provides a single continuum value for shape that is strongly correlated with its designated shape and size. This metric can then be used to further assess the distribution of shape with populations of other fragment characteristics within these datasets. The shape parameterization using the L:D ratios of right-circular cylinders is discussed.

John H. Seago↗

NASA NTRSDate not supplied

An Approach to Shape Parameterization Using Laboratory Hypervelocity Impact Experiments

John H Seago↗

DOE OSTI2024

Adsorbate-induced adatom formation on Au-Cu bimetallic alloys and its possible consequences for CO 2 electroreduction

The adsorbate-induced formation of sub-nanometer clusters on transition-metal single crystals observed in previous high-pressure microscopic studies hinted at the in-situ formation of unique active sites even on large nanoparticle catalysts. We propose that the adatom formation energy can be used as an energetic descriptor for the initial step toward the adsorbate-induced metal-cluster formation process. This descriptor can be efficiently computed using density functional theory (DFT) calculations and applied for screening and identification of metal catalysts where this phenomenon may play an important role in generating active sites in-situ. As a proof of concept, here, we construct an adatom formation energy database for three Au x Cu y alloys (x:y = 3:1, 1:1, or 1:3) and eighteen adsorbates (H, C, N, O, F, S, Cl, Br, I, CH x , NH x (x = 1 – 3), CO, NO, and OH) commonly involved in catalytic reactions. The energetics of adatom formation were examined in all cases where the (111) terrace, (211) step-edge, and (874) kink were the sources of the adatom. We demonstrate that the presence of an adsorbate could alter not only the energetics for adatom formation but also the elemental nature of the preferred adatom being formed. Using our database, we identified promising systems which favor adsorbate-induced adatom formation under near-ambient conditions. Specifically, CO-induced adatom formation on all three Au-Cu alloy surfaces could occur under CO 2 electroreduction (CO 2 RR) conditions. This phenomenon offers a qualitative explanation for the experimentally observed CO 2 RR activity on Au-Cu alloy catalysts. As a result, our methodology offers an easily expandable and efficient approach for large-scale catalyst screening with regards to adatom/cluster formation under reaction conditions and provides insight into the possible nature of active sites on alloy catalysts from a novel perspective.

Active site↗

DOE OSTI2022

Use of Systems Engineering in Repurposing Coal-Fired Power Plants with Malta Pumped Thermal Energy Storage System

he electric sector across North America is facing a transition. Both economics and policy decisions have pointed towards a broad retirement of fossil assets across markets. Owners are facing the problem of how to evolve the base of the electric sector from fossil asset to greener alternative. Coal-fired power plants built the modern electricity grid. Their rotating machinery are the beating heart of the grid, providing essential resiliency and reliability services. Power plant retirements are disruptive to plant workforces and cause outsized impacts on surrounding communities. The transition from thermal power plants that use rotating machinery to generate electricity (e.g., coal- and gas-fired plants) to variable, inverter-based generation (e.g., solar and wind) is affecting the reliability of the electric grid. Grid operators and national regulators have issued warnings about known and anticipated risk. In 2021, Malta Inc. was awarded a Department of Energy (DOE) grant to study how to integrate a Malta 100MW Pumped Heat Energy Storage (PHES) system with a retiring coal-fired power plant to meet emissions requirements, retain plant workforces, preserve communities, and maintain grid reliability. This presentation provides a summary of this study, focusing on how systems engineering approach was used to arrive at a proposed design concept that met multiple objectives and requirements. There will be three main parts for this presentation. The first part of the presentation will focus on how different systems engineering was applied for this work. In particular, the following areas: stakeholder engagement, site selection process, developing requirements and use cases for the integrated system, defining the system and its boundary, coming up with different system architecture/option, performing a techno-economic analysis to compare the different options and down selection of the preferred option, will be discusses. For these areas, discussion on the decisions on how much breadth and depth to go into each area will be provided. These discussions provide good insights into how to apply systems engineering. The second part of the presentation will provide a deeper dive into the two recommended integration options that repurpose coal-fired power plants with Malta PHES system. The comparison of the two options and general guidance of how to choose an option will be provided. This is particularly useful for utilities who are facing coal-plant retirements. The two options will be compared based on its performance (such as power output, efficiency), complexity, and cost. The social impact on local communities of the two options will also be discussed. The final part of the presentation will discuss the impact that this work has had, including Malta Inc. being invited to the White House to discuss progress and outcomes of this work with the Interagency Working Group on Coal and Power Plant Communities and Economic Revitalization. In summary, this presentation aims to provide a showcase of how sy

25 ENERGY STORAGE↗

DOE OSTI2022

The effects of bias, drift, and trends in calculating anomalies for evaluating skill of seasonal-to-decadal initialized climate predictions

In initialized seasonal to decadal (S2D) predictions, model hindcasts rapidly drift away from the initial observed state and converge toward a preferred state characterized by systematic error, or bias. Bias and drift are among the greatest challenges facing initialized prediction today. Differences in trends between initial states and drifted states, combined with bias and drift, introduce complexities in calculating anomalies to assess skill of initialized predictions. We examine several methods of calculating anomalies using the Decadal Prediction Large Ensemble (DPLE) using the Community Earth System Model (CESM) initialized hindcasts and focus on Pacific and Atlantic SSTs to illustrate issues with anomaly calculations. Three methods of computing anomalies, one as differences from a long term model climatology, another as bias-adjusted differences from the previous 15 year average from observations, and a third as differences from the previous 15 year average from the model, are contrasted and each is shown to have limitations. For the first, trends in bias and drift introduce higher skill estimates earlier and later in the hindcast period due to the trends that contribute to skill. For the second, higher skill can be introduced in situations where low frequency variability in the observations is large compared to the hindcasts on timescales greater than 15 years, while lower skill can result if the predicted signal is small and the bias-correction itself produces a transition of SST anomalies to the opposite sign of those that are observed. The third method has somewhat lower skill compared to each of the others, but has less difficulties with not only the long term trends in the model climatology, but also with the unrealistic situational skill from using observations as a reference. However, the first 15 years of the hindcast period cannot be evaluated due to having to wait to accumulate the previous 15 year model climatology before the method can be applied. Here, the IPO transition in the 2014–2016 time frame from negative to positive (predicted by Meehl et al. in in Nat Commun, 10.1038/NCOMMS11718, 2016) did indeed verify using all three methods, though each provides somewhat different skill values as a result of the respective limitations. There is no clear best method, as all are roughly comparable, and each has its own set of limitations and caveats. However, all three methods show generally higher overall skill in the AMO region compared to the IPO region.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS2012

Modular Growth NTR Space Transportation System for Future NASA Human Lunar, NEA and Mars Exploration Missions

The nuclear thermal rocket (NTR) is a proven, high thrust propulsion technology that has twice the specific impulse (I(sub sp) approx.900 s) of today's best chemical rockets. During the Rover and NERVA (Nuclear Engine for Rocket Vehicle Applications) programs, twenty rocket reactors were designed, built and ground tested. These tests demonstrated: (1) a wide range of thrust; (2) high temperature carbide-based nuclear fuel; (3) sustained engine operation; (4) accumulated lifetime; and (5) restart capability - everything required for affordable human missions beyond LEO. In NASA's recent Mars Design Reference Architecture (DRA) 5.0 study, the NTR was selected as the preferred propulsion option because of its proven technology, higher performance, lower IMLEO, versatile vehicle design, and growth potential. Furthermore, the NTR requires no large technology scale-ups since the smallest engine tested during the Rover program - the 25 klb(sub f) "Pewee" engine is sufficient for human Mars missions when used in a clustered engine configuration. The "Copernicus" crewed Mars transfer vehicle developed for DRA 5.0 was an expendable design sized for fast-conjunction, long surface stay Mars missions. It therefore has significant propellant capacity allowing a reusable "1-year" round trip human mission to a large, high energy near Earth asteroid (NEA) like Apophis in 2028. Using a "split mission" approach, Copernicus and its two key elements - a common propulsion stage and integrated "saddle truss" and LH2 drop tank assembly - configured as an Earth Return Vehicle / propellant tanker, can also support a short round trip (approx.18 month) / short orbital stay (60 days) Mars reconnaissance mission in the early 2030's before a landing is attempted. The same short stay orbital mission can be performed with an "all-up" vehicle by adding an "in-line" LH2 tank to Copernicus to supply the extra propellant needed for this higher energy, opposition-class mission. To transition to a reusable Mars architecture, Copernicus' saddle truss / drop tank assembly is replaced by an in-line tank and "star truss" assembly with paired modular drop tanks to further increase the vehicle's propellant capacity. Shorter "1-way" transit time fast-conjunction Mars missions are another possibility using this vehicle configuration but, as with reusability, increased launch mass is required. "Scaled down" versions of Copernicus (sized to a SLS lift capability of approx.70 t - 100 t) can be developed initially allowing reusable lunar cargo delivery and crewed landing missions, easy NEA missions (e.g., 2000 SG344 also in 2028) or an expendable mission to Apophis. Mission scenario descriptions, key vehicle features and operational characteristics are provided along with a brief discussion of NASA's current activities and its "pre-decisional" plans for future NTR development.

Borowski, Stanley K.↗

DOE OSTI2024

Thermally Driven Catch-and-Release of CoCl 2

A heat-driven catch-and-release strategy for CoCl 2 capture is described. It is based on the use of an immobilized neutral dicyclohexylacetamide-based receptor L supported on polystyrene (PS-L). An X-ray diffraction analysis of a single crystal of L·CoCl 2 revealed an ion-pair complex comprising a hexacoordinated cobalt cation [L·Co] 2+ and a tetrachlorocobaltate anion [CoCl 4 ] 2– . Temperature dependent binding was seen, as inferred from UV–vis spectroscopic studies. Fits to the van’t Hoff equation yielded values of ΔH° = 12.4 kJ/mol and ΔS° = 56.0 J/K·mol for L + CoCl2, and ΔH° = 16.5 kJ/mol and ΔS° = 85.0 J/K·mol for PS-L + CoCl 2 in 95% ethanol. Consequently, cobalt capture and release are mediated by heating and cooling, respectively. The material PS-L exhibits a preference for binding cobalt over manganese and nickel as inferred from Langmuir–Freundlich isotherm analyses that revealed binding constants of KLF = 88.5 M –1 for CoCl 2 , 52.7 M –1 for MnCl 2 , and 49.7 M –1 for NiCl 2 . In a simulated ion mixture containing equimolar CoCl 2 , MnCl 2 , and NiCl 2 , ICP-MS analyses served to confirm that cobalt was selectively enriched to 52 mol % (from an initial level of ca. 32 mol %) after one catch-and-release cycle and 76.6% after three cycles. Our experimental results were validated by density functional theory calculations, which also show stronger binding of Co over Mn and Ni to L.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Residual stress and microstructure in IN718-René41 graded superalloy fabricated by laser blown directed energy deposition

Additively printed Ni-based superalloy with a compositionally graded transition from IN718 to René41 was fabricated by laser blown-powder directed energy deposition (DED/LB-M), with the goals of meeting location-specific temperature capability and reducing component cost for hot gas path turbine components. Residual stress distribution in thin wall specimens with three sets of DED build parameters in the as-built and stress-relieved states was measured by neutron diffraction. For calculating residual stress, the calculated d0 method was found to be more appropriate as stress-free reference than using the lattice spacing measured from the stress-relief heat treated specimens. Longer dwell time (lower interpass temperature), higher energy input, smaller layer thickness resulted in a higher magnitude of tensile residual stresses at edges and compressive residual stresses at center of the specimens. The residual stress results did not show a strong dependence on graded compositions, indicating that the residual stress build-up was more geometry and process dependent. Non-destructive neutron imaging based on the attenuation coefficient qualitatively visualized the compositional variation in the bulk and showed good agreement with quantitative Electron Probe Micro-Analysis (EPMA) measurement. Grain structure, texture, and residual plastic strain along the build direction were characterized by Electron Backscatter Diffraction (EBSD). Long columnar grains with (001) preferred grain orientation were dominant along the build direction. Compositional change did not show an obvious effect on the epitaxial growth of dendrites and the continuation of the columnar grains. Residual plastic strain was relatively low in the as-built specimens.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Fission yeast Duf89 and Duf8901 are cobalt/nickel-dependent phosphatase–pyrophosphatases that act via a covalent aspartyl–phosphate intermediate

Domain of Unknown Function 89 (DUF89) proteins are metal-dependent phosphohydrolases. Exemplary DUF89 enzymes differ in their metal and phosphosubstrate preferences. Here, we interrogated the activities and structures of two DUF89 paralogs from fission yeast—Duf89 and Duf8901. We find that Duf89 and Duf8901 are cobalt/nickel-dependent phosphohydrolases adept at hydrolyzing p-nitrophenylphosphate and PP i . Crystal structures of metal-free Duf89 and Co 2+ -bound Duf8901 disclosed two enzyme conformations that differed with respect to the position of a three-helix module, which is either oriented away from the active site in Duf89 or forms a lid over the active site in Duf8901. Lid closure results in a 16 Å movement of Duf8901 Asp195, vis-à-vis Asp199 in Duf89, that brings Asp195 into contact with an octahedrally coordinated cobalt. Reaction of Duf8901 with BeCl 2 and NaF in the presence of divalent cations Co 2+ , Ni 2+ , or Zn 2+ generated covalent Duf8901-(Asp248)–beryllium trifluoride (BeF 3 )•Co 2+ , Duf8901-(Asp248)–BeF 3 •Ni 2+ , or Duf8901-(Asp248)–BeF 3 •Zn 2+ adducts, the structures of which suggest a two-step catalytic mechanism via formation and hydrolysis of an enzyme-(aspartyl)–phosphate intermediate. Alanine mutations of Duf8901 Asp248, Asn249, Lys401, Asp286, and Asp195 that interact with BeF 3 •Co 2+ squelched p-nitrophenylphosphatase activity. A 1.8 Å structure of a Duf8901-(Asp248)–AlF 4 –OH 2 •Co 2+ transition-state mimetic suggests an associative mechanism in which Asp195 and Asp363 orient and activate the water nucleophile. Whereas deletion of the duf89 gene elicited a phenotype in which expression of phosphate homeostasis gene pho1 was derepressed, deleting duf8901 did not, thereby hinting that the DUF89 paralogs have distinct functional repertoires in vivo.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Meta-Analysis of Advanced Nuclear Reactor Cost Estimations

Supporting Data can be downloaded at: https://gain.inl.gov/content/uploads/4/2024/06/INL-RPT-24-77048-R1.xlsx Nuclear energy is a critical cornerstone of the current United States clean energy supply and may play a larger role in the future in support of a transition to a net-zero economy. The current fleet of nuclear reactors predominantly consists of large light-water reactors (LWRs), while many of the reactor designs under consideration are smaller and/or different technologies. Because these new designs have not yet been built, there is a high degree of uncertainty associated with their cost. This complicates energy-planning efforts because cost projections are not always standardized, consistent, and centralized in an easily accessible location. To help support energy planning in the US, this report provides advanced nuclear cost ranges using a transparent methodology along with other relevant information that can be used to help support decision making and energy planning. The purpose of this work was to conduct a methodical process for cost evaluation using only public information that was vetted with the end-goal to provide reference cost projections for nuclear energy. To provide a solid basis for these values, the approach and assumptions are explicitly laid out throughout the report allowing any user of the data to challenge or reconsider them. Because future US nuclear-reactor costs are still unknown due to little recent observed data, the report opted to compile a comprehensive list of bottom-up estimates and evaluate averages/trends within the data to identify reference ranges. This was deemed preferable to opining on the robustness or validity of one cost estimation versus another. To that end, the work evaluated thousands of lines of cost subaccounts from several bottom-up cost estimates. A wide variety of different reactor types captured in the data are of various sizes and technologies. Some of these reactors will be representative of advanced reactors under development while others will not. Thus, the results here are dependent on the data that are available and the accuracy of the estimates that are used. Each bottom-up estimate was reviewed to determine whether it was complete. Incomplete data sets were corrected to ensure an adequate basis of cross-comparison. The report is not without limitations and should be interpreted as an initial step to develop cost ranges for nuclear technology. Ultimately, future work can build upon the methodology with refined cost estimates to reduce uncertainty. US-based overnight capital cost (OCC) estimates were compiled from extensive data sets into ranges for both large and small reactor sizes for 2030. To project the cost declines over time, learning rates were sampled from literature sources. No SMRs were previously built; hence, learning rates based on bottom-up approaches (e.g., by quantifying the impact stemming from fabrication of different components, modular work, site construction, commissioning) were prioritized. For larger reactors, actual learning rates from deployments were used to project future costs (adjusted to account for standardization or lack thereof between designs). Other costs included are fixed and variable operations and maintenance costs. The final variables were capacity factors and ramp rates to support energy planning.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

NASA NTRS2007

Ignition Characterization Test Results for the LO2/Ethanol Propellant Combination

A series of contracts were issued by the Marshall Space Flight Center (MSFC) of the National Aeronautics and Space Administration (NASA) un der the auspices of the Exploration Systems Mission Directorate to de velop and expand the maturity of candidate technologies considered to be important for future space exploration. One such technology was to determine the viability of incorporating non-toxic propellants for R eaction Control Subsystems (RCS). Contract NAS8-01109 was issued to A erojet to develop a dual thrust Reaction Control Engine (RCE) that ut ilized liquid oxygen and ethanol as the propellants. The dual thrust RCE incorporated a primary thrust level of 870 lbf, and a vernier thru st level of 10 - 30 lbf. The preferred RCS approach for the dual thru st RCE was to utilize pressure-fed liquid oxygen (LOX) and ethanol pr opellants; however, previous dual thrust feasibility testing incorporated GOX/Ethanol igniters as opposed to LOX/Ethanol igniters in the de sign. GOX/Ethanol was easier to ignite, but this combination had syst em design implications of providing GOX for the igniters. A LOX/Ethan ol igniter was desired; however, extensive LOX/Ethanol ignition data over the anticipated operating range for the dual thrust RCE did not e xist. Therefore, Aerojet designed and tested a workhorse LOX igniter to determine LOX/Ethanol ignition characteristics as part of a risk m itigation effort for the dual thrust RCE design. The objective of the ignition testing was to demonstrate successful ignition from GOX to LOX, encompassing potential two-phase flow conditions anticipated being present in real mission applications. A workhorse igniter was desig ned to accommodate the full LOX design flowrate, as well as a reduced GOX flowrate. It was reasoned that the initial LOX flow through the igniter would flash to GOX due to the latent heat stored in the hardwa re, causing a reduced oxygen flowrate because of a choked, or sonic, flow condition through the injection elements. As LOX flow continued, the hardware would chill-in, with the injected oxygen flow transitioning from cold GOX through two'phase flow to subcooled LOX. The Workh orse igniter was well instrumented: Pressure and temperature instrumentation permitted oxygen state points to be determined in the igniter oxidizer manifold, and gas-side igniter chamber thermocouples provide d chamber thermal profile characteristics. The cold flow chamber pres sure (Pc) for each test was determined and coupled with the igniter chamber diameter (De) to calculate the characteristic quench parameter (Pc x Dc), which was plotted as a function of core mixture ratio, MRc . Ignition limits were determined over a broad range of valve inlet conditions, and ignition was demonstrated with oxygen inlet conditions that ranged from subcooled 210 deg R LOX to 486 deg R GOX. Once ign ited at cold GOX conditions, combustion was continuous as the hardwar e chilled in and the core mixture ratio transitioned from values near 1.0 to over 12.5. Pulsing is required in typical RCS engines; therefore, the workhorse igniter was pulse tested to verify the ability to pr ovide the required ignition for a pulsing RCE. The minimum electrical pulse width (EPW) of the dual thrust RCE was 0.080 seconds. Igniter pulse tests were performed at three conditions: (1) an EPW of 0.080 se conds at 25% duty cycle for 400 pulses; (2) an EPW of 0.160 seconds a nd a 5% duty cycle for 124 pulses; (3) an EPW of 0.160 seconds and a 50% duty cycle for 380 pulses. Successful ignition of LOX/Ethanol was demonstrated over a broad range of valve inlet conditions, with the empirically determined LOX/Ethanol ignition limits extending the previous database established for GOX/Ethanol ignition limits. Although th e observed chill-in characteristics of the hardware varied significan tly with flowrate, ignition was readily achieved. Combustion was marg inal at extremely fuel-rich conditions, and it fluctuated as the oxygen passed rough the twophase flow regime during the period of hardware chill-in. Pulse testing showed good repeatability with 100 percent r e-ignition for all pulses. Certain pulse-to-pulse repeatability requirements for actual RCS operation may necessitate establishment of mini mum oxygen flow rates and engine thrust levels for satisfactory engin e performance.

Robinson, Philip J.↗