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DOE OSTI2025

A New Family of Ternary Intermetallic Compounds with Dualistic Atomic Ordering – The ZIP Phases

A new family of nanostructured ternary intermetallic compounds − named the ZIP phases − is introduced in this work. The ZIP phases exhibit dualistic atomic ordering, i.e., they form two structural variants: one with the fcc diamond cubic structure (space group Fd$\bar{3}$m) and one with the hexagonal structure (space group P6 3 /mmc). They are also characterized by metallic behavior, ionic bonding, and atomic zigzagging. Powder metallurgical routes involving pressure-assisted densification are adopted to demonstrate ZIP phase synthesis in the Nb-Si-Ni, Nb-Si-Co, Ta-Si-Ni, V-Si-Ni, and Nb-Si-Fe ternary systems. Crucially, reactive hot pressing is capable of producing high-purity ZIP phase materials after the judicious, elemental system-specific optimization of the processing route. Synthesis of phase-pure materials – demonstrated in the Nb-Si-Ni ternary system by the synthesis of quasi phase-pure Nb 3 SiNi 2 and Ni 3 SiNb 2 ZIP phase-based materials – is a steppingstone to the prospective exploitation of the ZIP phases. Characterization of Nb 3 SiNi 2 and Ni 3 SiNb 2 involves crystal structure determination, spatially resolved chemical analysis, and determination of select thermal, electrical, magnetic, mechanical, and physical properties. Density functional theory is used to assess the stability of Nb 3 SiNi 2 & Ni 3 SiNb 2 and derivative binary compounds at different temperatures, also exploring the exfoliation of these two ZIP phases along specific surfaces to produce 2D derivatives.

Intermetallic compounds (IMCs)↗

NASA NTRS2004

From Present Surveying to Future Prospecting of the Asteroid Belt

We have applied a future mission architecture, the Autonomous Nano-Technology Swarm (ANTS), to a proposed mission for in situ survey, or prospecting, of the asteroid belt, the Prospecting Asteroid Mission (PAM) as part of a NASA 2003 Revolutionary Aerospace Concept (RASC) study. ANTS architecture builds on and advances recent trends in robotics, artificial intelligence, and materials processing to minimize costs and maximize effectiveness of space operations. PAM and other applications have been proposed for the survey of inaccessible, high surface area populations of great interest from the standpoint of resources and/or solar system origin. The ANTS architecture is inspired by the success of social insect colonies, a success based on the division of labor within the colonies in two key ways: 1) within their specialties, individual specialists generally outperform generalists, and 2) with sufficiently efficient social interaction and coordination, the group of specialists generally outperforms the group of generalists. Thus systems designed as ANTS are built from potentially very large numbers of highly autonomous, yet socially interactive, elements. The architecture is self-similar in that elements and sub-elements of the system may also be recursively structured as ANTS on scales ranging from microscopic to interplanetary distances. Here, we analyze requirements for the mission application at the low gravity target end of the spectrum, the Prospecting Asteroid Mission (PAM), and for specialized autonomous operations which would support this mission. ANTS as applied to PAM involves the activities of hundreds of individual specialist 'sciencecraft'. Most of them, called Workers, carry and operate eight to nine different scientific instruments, as listed in the table, including spectrometers, ranging and radio science devices, and imagers. The remaining specialists, Messenger/Rulers, provide communication and coordination functions among specialists operating autonomously as individuals, team members, and subswarms.

Clark, P. E.↗

DOE OSTI2024

Fluorophilic Sigma(σ)‐Lock Self‐Healable Copolymers

Although F-Containing molecules and macromolecules are often used in molecular biology to increase the binding with Lewis acidic groups by introducing favorable C−F dipoles, there is virtually no experimental evidence and limited understanding of the nature of these interactions, especially their role in synthetic polymeric materials. These studies elucidate the molecular origin of inter- and intra-Chain interactions responsible for self-healing of F-Containing copolymers composed of pentafluorostyrene and n-butyl acrylate units (p(PFS/nBA). Guided by dynamic surface oscillating force (SOF) and spectroscopic measurements supported by molecular dynamics (MD) simulations, these studies show that the reformation of σ-σ orbitals in −C−F of PFS and CH 3 CH 2 − of nBA units enables the recovery of entropic energy via fluorophilic-σ-lock van der Waals forces when PFS/nBA molar ratios are ~50/50. The strength of these interactions determined experimentally for self-healable PFS/nBA compositions is in the order ~0.3 kcal/mol which primarily comes from fluorophilic-σ-lock (~70 %) contributions. These interactions are significantly diminished for non-self-healable counterparts. Strongly polarized −C−F σ orbitals create lateral dipolar forces enhancing the affinity towards −C−H orbitals, facilitating energetically favorable interactions. Entropic recovery driven by non-Covalent bonding offers a valuable tool in designing materials with unique functionalities, particularly self-healable batteries and energy storage devices.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Understanding the effect of organic coatings on 4-nitrostyrene hydrogenation selectivity over Pt/TiO 2 catalysts

The hydrogenation of 4-nitrostyrene was investigated over Pt/TiO 2 catalysts to understand the effects of different catalyst coatings on product selectivity and reaction rates. This reaction is a much-investigated selectivity probe due to difficulty in controlling reactivity between the nitro and vinyl groups of 4-nitrostyrene, with C=C reduction generally being more favorable. 4-Nitrostyrene hydrogenation reactions were carried out in a batch reactor using uncoated, organothiol coated, phosphonic acid (PA) coated, and ion-conducting polymer (ionomer) coated catalysts. Thiols form dense coatings on Pt surfaces, whereas PAs preferentially accumulate on TiO 2 ; ionomer binding preference is unknown for this type of catalyst. The coating densities of the thiols and PAs were varied to observe the effects of loading on catalytic activity and reaction selectivity relative to the uncoated catalyst. Changes in selectivity were observed for catalysts with all coatings, with thiol coatings shifting selectivity towards the nitro reduction product, 4-vinylaniline (4-VA), and both ionomer and PA coatings shifting towards 4-ethylnitrobenzene, the olefin hydrogenation product. It was observed that selectivity toward 4-VA increased with thiol coating density, where 1,2-benzenedithiol (BDT) coated catalysts exhibited a selectivity of >99%. These changes were attributed to the identity of the adsorption sites blocked by the different coatings: blocking of metal sites via thiols decreased the rate of C=C hydrogenation, whereas blocking of TiO 2 sites by PAs decreased the rate of nitro group hydrogenation. The changes observed for ionomer and PA coatings suggested that ionomers, like PAs, bind preferentially to the metal oxide support rather than the active metal. This work provides new support to the proposal that nitro group hydrogenation preferentially occurs on TiO 2 sites after hydrogen spillover and underscores how selection of ligand functionality can be used to tune catalyst selectivity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2019

Initial Results from the GEM Challenge on the Spacecraft Surface Charging Environment

Spacecraft surface charging during geomagnetically disturbed times is one of the most important causes of satellite anomalies. Predicting the surface charging environment is one prevalent task of the geospace environment models. Therefore, the Geospace Environment Modeling (GEM) Focus Group "Inner Magnetosphere Crossenergy/Population Interactions" initiated a communitywide challenge study to assess the capability of several inner magnetosphere ring current models in determining surface charging environment for the Van Allen Probes orbits during the 17 March 2013 storm event. The integrated electron flux between 10 and 50 keV is used as the metrics. Various skill scores are applied to quantitatively measure the modeling performance against observations. Results indicate that no model consistently perform the best in all of the skill scores or for both satellites. We find that from these simulations the ring current model with observational flux boundary condition and Weimer electric potential driver generally reproduces the most realistic flux level around the spacecraft. A simple and weaker VollandStern electric field is not capable of effectively transporting the same plasma at the boundary toward the Earth. On the other hand, if the ring current model solves the electric field selfconsistently and obtains similar strength and pattern in the equatorial plane as the Weimer model, the boundary condition plays another crucial role in determining the electron flux level in the inner region. When the boundary flux spectra based on magnetohydrodynamics (MHD) model/empirical model deviate from the shape or magnitude of the observed distribution function, the simulation produces poor skill scores along Van Allen Probes orbits.

Yu, Yiqun↗

DOE OSTI2023

Combining Renewable Electricity and Renewable Carbon: Understanding Reaction Mechanisms of Biomass-Derived Furanic Compounds for Design of Catalytic Nanomaterials

Not provided.

Chemistry↗

DOE OSTI2023

Evaluation of 6-OxP-CD, an Oxime-based cyclodextrin as a viable medical countermeasure against nerve agent poisoning: Experimental and molecular dynamic simulation studies on its inclusion complexes with cyclosarin, soman and VX

The ability of the cyclodextrin-oxime construct 6-OxP-CD to bind and degrade the nerve agents Cyclosarin (GF), Soman (GD) and S -[2-[Di(propan-2-yl)amino]ethyl] O -ethyl methylphosphonothioate (VX) has been studied using 31 P-nuclear magnetic resonance (NMR) under physiological conditions. While 6-OxP-CD was found to degrade GF instantaneously under these conditions, it was found to form an inclusion complex with GD and significantly improve its degradation (t 1/2 ~ 2 hrs) relative over background (t 1/2 ~ 22 hrs). Consequently, effective formation of the 6-OxP-CD:GD inclusion complex results in the immediate neutralization of GD and thus preventing it from inhibiting its biological target. In contrast, NMR experiments did not find evidence for an inclusion complex between 6-OxP-CD and VX, and the agent’s degradation profile was identical to that of background degradation (t 1/2 ~ 24 hrs). As a complement to this experimental work, molecular dynamics (MD) simulations coupled with Molecular Mechanics-Generalized Born Surface Area (MM-GBSA) calculations have been applied to the study of inclusion complexes between 6-OxP-CD and the three nerve agents. These studies provide data that informs the understanding of the different degradative interactions exhibited by 6-OxP-CD with each nerve agent as it is introduced in the CD cavity in two different orientations (up and down). For its complex with GF, it was found that the oxime in 6-OxP-CD lies in very close proximity (P GF …O Oxime ~ 4–5 Å) to the phosphorus center of GF in the ‘down GF ’ orientation for most of the simulation accurately describing the ability of 6-OxP-CD to degrade this nerve agent rapidly and efficiently. Further computational studies involving the center of masses (COMs) for both components (GF and 6-OxP-CD) also provided some insight on the nature of this inclusion complex. Distances between the COMs (ΔCOM) lie closer in space in the ‘down GF ’ orientation than in the ‘up GF ’ orientation; a correlation that seems to hold true not only for GF but also for its congener, GD. In the case of GD, calculations for the ‘down GD ’ orientation showed that the oxime functional group in 6-OxP-CD although lying in close proximity (P GD …O Oxime ~ 4–5 Å) to the phosphorus center of the nerve agent for most of the simulation, adopts another stable conformation that increase this distance to ~ 12–14 Å, thus explaining the ability of 6-OxP-CD to bind and degrade GD but with less efficiency as observed experimentally (t 1/2 ~ 4 hr. vs. immediate). Lastly, studies on the VX:6-OxP-CD system demonstrated that VX does not form a stable inclusion complex with the oxime-bearing cyclodextrin and as such does not interact in a way that is conducive to an accelerated degradation scenario. Collectively, these studies serve as a basic platform from which the development of new cyclodextrin scaffolds based on 6-OxP-CD can be designed in the development of medical countermeasures against these highly toxic chemical warfare agents.

60 APPLIED LIFE SCIENCES↗

NASA NTRS2008

Group-III Nitride Field Emitters

Field-emission devices (cold cathodes) having low electron affinities can be fabricated through lattice-mismatched epitaxial growth of nitrides of elements from group III of the periodic table. Field emission of electrons from solid surfaces is typically utilized in vacuum microelectronic devices, including some display devices. The present field-emission devices and the method of fabricating them were developed to satisfy needs to reduce the cost of fabricating field emitters, make them compatible with established techniques for deposition of and on silicon, and enable monolithic integration of field emitters with silicon-based driving circuitry. In fabricating a device of this type, one deposits a nitride of one or more group-III elements on a substrate of (111) silicon or other suitable material. One example of a suitable deposition process is chemical vapor deposition in a reactor that contains plasma generated by use of electron cyclotron resonance. Under properly chosen growth conditions, the large mismatch between the crystal lattices of the substrate and the nitride causes strains to accumulate in the growing nitride film, such that the associated stresses cause the film to crack. The cracks lie in planes parallel to the direction of growth, so that the growing nitride film becomes divided into microscopic growing single-crystal columns. The outer ends of the fully-grown columns can serve as field-emission tips. By virtue of their chemical compositions and crystalline structures, the columns have low work functions and high electrical conductivities, both of which are desirable for field emission of electrons. From examination of transmission electron micrographs of a prototype device, the average column width was determined to be about 100 nm and the sharpness of the tips was determined to be characterized by a dimension somewhat less than 100 nm. The areal density of the columns was found to about 5 x 10(exp 9)/sq cm . about 4 to 5 orders of magnitude greater than the areal density of tips in prior field-emission devices. The electric field necessary to turn on the emission current and the current per tip in this device are both lower than in prior field-emission devices, such that it becomes possible to achieve longer operational lifetime. Moreover, notwithstanding the lower current per tip, because of the greater areal density of tips, it becomes possible to achieve greater current density averaged over the cathode area. The thickness of the grown nitride film (equivalently, the length of the columns) could lie between about 0.5 microns and a few microns; in any event, a thickness of about 1 micron is sufficient and costs less than do greater thicknesses. It may be possible to grow nitride emitter columns on glass or other substrate materials that cost less than silicon does. What is important in the choice of substrate material is the difference between the substrate and nitride crystalline structures. Inasmuch as the deposition process is nondestructive, an ability to grow emitter columns on a variety of materials would be advantageous in that it would facilitate the integration of field-emitter structures onto previously processed integrated circuits.

Bensaoula, Abdelhak↗

NASA NTRS2013

Preparation of a Bimetal Using Mechanical Alloying for Environmental or Industrial Use

Following the 1976 Toxic Substances Control Act ban on their manufacture, PCBs remain an environmental threat. PCBs are known to bio-accumulate and concentrate in fatty tissues. Further complications arise from the potential for contamination of commercial mixtures with other more toxic chlorinated compounds such as polychlorinated dibenzodioxins (PCDDs) and polychlorinated dibenzofurans (PCDFs). Until recently, only one option was available for the treatment of PCB-contaminated materials: incineration. This may prove to be more detrimental to the environment than the PCBs themselves due to the potential for formation of PCDDs. Metals have been used for the past ten years for the remediation of halogenated solvents and other contaminants in the environment; however, zero-valent metals alone do not possess the activity required to dehalogenate PCBs. Palladium has been shown to act as an excellent catalyst for the dechlorination of PCBs with active metals. This invention is a method for the production of a palladium/magnesium bimetal capable of dechlorinating PCBs using mechanical milling/mechanical alloying. Other base metals and catalysts may also be alloyed together (e.g., nickel or zinc) to create a similarly functioning catalyst system. Several bimetal catalyst systems currently can be used for processes such as hydrogen peroxide synthesis, oxidation of ethane, selective oxidation, hydrogenation, and production of syngas for further conversion to clean fuels. The processes for making these bimetal catalysts often involve vapor deposition. This technology provides an alternative to vapor deposition that may provide equally active catalysts. A hydrogenation catalyst including a base material coated with a catalytic metal is made using mechanical milling techniques. The hydrogenation catalysts are used as an excellent catalyst for the dehalogenation of contaminated compounds and the remediation of other industrial compounds. The mechanical milling technique is simpler and cheaper than previously used methods for producing hydrogenation catalysts. Preferably, the hydrogenation catalyst is a bimetallic particle formed from a zero-valent iron or zero-valent magnesium particle coated with palladium that is impregnated onto a high-surface-area graphite support. The zero-valent metal particles should be microscale or nanoscale zero-valent magnesium or zero-valent iron particles. Other zero-valent metal particles and combinations may be used. Additionally, the base material may be selected from a variety of minerals including, but not limited to, alumina and zeolites. The catalytic metal is preferably selected from the group consisting of noble metals and transition metals, preferably palladium. The mechanical milling process includes milling the base material with a catalytic metal impregnated into a high-surface-area support to form the hydrogenation catalyst. In a preferred mechanical milling process, a zero-valent metal particle is provided as the base material, preferably having a particle size of less than about 10 microns, preferably 0.1 to 10 microns or smaller, prior to milling. The catalytic metal is supported on a conductive carbon support structure prior to milling. For example, palladium may be impregnated on a graphite support. Other support structures such as semiconductive metal oxides may also be used.

Quinn, Jacqueline↗

DOE OSTI2021

Mechanistic Similarities and Differences for Hydrogenation of Aromatic Heterocycles and Aliphatic Carbonyls on Sulfided Ru Nanoparticles

This study establishes the contrasting reactivity trends for the hydrogenation of aromatic hydrocarbons (AHCs = C n H m X, X = N, S, O, and C) and aliphatic carbonyls [R a C(O)R b ; R a = alkyl group, R b = CH 3 or H] on sulfided Ru clusters arising from the difference in the elementary proton and hydride attack catalytic sequence. Both reactions require sequential additions of a proton from either Ru n+ –(SH 2 ) or S 2 –(H δ+ ) species and a hydride from Ru n+ –(H δ– ) species to the unsaturated C=X bonds. For the five-membered-ring aromatic heterocycles (AHCs = pyrrole, thiophene, and furan), an initial proton addition limits the catalytic turnovers; thus, their hydrogenation reactivity increases with increasing gas-phase proton affinities of the AHCs. Pyridine as the more basic six-membered N-AHC is more susceptible to protonation; therefore, it is more reactive, and its initial proton addition is quasi-equilibrated, followed by the kinetically relevant hydride addition. Conversely, aliphatic carbonyls prefer to undergo hydrogen additions in a reverse sequence, where a Ru n+ –(H δ– ) hydride initially attacks the electron-deficient carbonyl C atom as the kinetically relevant step before a subsequent rapid S 2 –(H δ+ ) proton addition on the electron-rich O atom, as confirmed by isotopic exchange studies with butanal-D 2 and 1-butanol-D 2 mixtures and density functional theory calculations on S-deficient RuS 2 (100) surfaces. For these reasons, their hydrogenation reactivity increases with increasing gas-phase hydride affinities of the carbonyls. On metallic Ru surfaces without sulfur, hydrogen adatoms (H*) are the only reactive hydrogen species; the reactivity of their attack on aromatic heterocycles increases with increasing reactant proton affinities much more sensitively than that on sulfided Ru surfaces. This work illustrates the distinct catalytic roles of the diverse hydrogen species in hydrogenation—the interplay between proton and hydride additions has marked catalytic consequences in shaping the free energy landscape of the reactions, which in turn leads to the observed kinetic dependences, kinetic parameters, reactivity trends, and scaling relations between the measured barriers and the appropriate kinetic descriptors, that is, proton affinity of AHCs and hydride affinity of carbonyls in hydrogenation catalysis. Here, these mechanistic similarities and differences provide explanations of the observed reactivity trends and thus have profound implications for industrial hydrogenation and hydrotreating catalysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1989

A system architecture for a planetary rover

Each planetary mission requires a complex space vehicle which integrates several functions to accomplish the mission and science objectives. A Mars Rover is one of these vehicles, and extends the normal spacecraft functionality with two additional functions: surface mobility and sample acquisition. All functions are assembled into a hierarchical and structured format to understand the complexities of interactions between functions during different mission times. It can graphically show data flow between functions, and most importantly, the necessary control flow to avoid unambiguous results. Diagrams are presented organizing the functions into a structured, block format where each block represents a major function at the system level. As such, there are six blocks representing telecomm, power, thermal, science, mobility and sampling under a supervisory block called Data Management/Executive. Each block is a simple collection of state machines arranged into a hierarchical order very close to the NASREM model for Telerobotics. Each layer within a block represents a level of control for a set of state machines that do the three primary interface functions: command, telemetry, and fault protection. This latter function is expanded to include automatic reactions to the environment as well as internal faults. Lastly, diagrams are presented that trace the system operations involved in moving from site to site after site selection. The diagrams clearly illustrate both the data and control flows. They also illustrate inter-block data transfers and a hierarchical approach to fault protection. This systems architecture can be used to determine functional requirements, interface specifications and be used as a mechanism for grouping subsystems (i.e., collecting groups of machines, or blocks consistent with good and testable implementations).

Smith, D. B.↗

DOE OSTI2021

Binding mechanism and binding free energy of amino acids and citrate to hydroxyapatite surfaces as a function of crystallographic facet, pH, and electrolytes

Hydroxyapatite (HAP) is the major mineral phase in bone and teeth. The interaction of individual amino acids and citrate ions with different crystallographic HAP surfaces has remained uncertain for decades, creating a knowledge gap to rationally design interactions with peptides, proteins, and drugs. In this contribution, we quantify the binding mechanisms and binding free energies of the 20 end-capped natural amino acids and citrate ions on the basal (001) and prismatic (010)/(020) planes of hydroxyapatite at pH values of 7 and 5 for the first time at the molecular scale. We utilized over 1500 steered molecular dynamics simulations with highly accurate potentials that reproduce surface and hydration energies of (hkl) hydroxyapatite surfaces at different pH values. Charged residues demonstrate a much higher affinity to HAP than charge-neutral species due to the formation of superficial ion pairs and ease of penetration into layers of water molecules on the mineral surface. Binding free energies range from 0 to -60 kJ/mol and were determined with ~10% uncertainty. The highest affinity was found for citrate, followed by Asp(-) and Glu(-), and followed after a gap by Arg(+), Lys(+), as well as by His(+) at pH 5. The (hkl)-specific area density of calcium ions, the protonation state of phosphate ions, and subsurface directional order of the ions in HAP lead to surface-specific binding patterns. Amino acids without ionic side groups exhibit weak binding, between -3 and 0 kJ/mol, due to difficulties to penetrate the first layer of water molecules on the apatite surfaces. We explain recognition processes that remained elusive in experiments, in prior simulations, discuss agreement with available data, and reconcile conflicting interpretations. In conclusion, the findings can serve as useful input for the design of peptides, proteins, and drug molecules for the modification of bone and teeth-related materials, as well as control of apatite mineralization.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Conformal high-entropy oxide coatings enable fast and durable surface oxygen reactions

Developing active and durable air electrodes for efficient oxygen reactions is challenging for protonic ceramic cells (PCCs), especially at temperatures below 550°C. Here, in this study, we report a rationally designed conformal coating with a high-entropy PrNi 0.2 Mn 0.2 Co 0.2 Fe 0.2 Cu 0.2 O 3−δ (PNMCFC) perovskite structure on the surface of a state-of-the-art PrBaCo 2 O 5+δ (PBC) air electrode. The formed hybrid air electrode (PNMCFC-PBC) shows faster surface oxygen kinetics and a more stable phase structure in high-humidity air than the bare PBC electrode. Further density functional theory calculations suggest that the conformal coating mitigates Ba segregation at the interface and improves oxygen-related reactions, enhancing overall stability and electrocatalytic performance. The cells with the developed hybrid electrodes show encouraging electrochemical performance at 550°C: a polarization resistance of 0.72 Ω cm 2 , a peak power density of 1.30 W cm −2 , an electrolysis current density of −1.36 A cm −2 at 1.3 V, and reasonable operating stabilities (∼200 h at 550°C).

30 DIRECT ENERGY CONVERSION↗

NASA NTRSDate not supplied

2023 Artemis Crew Health and Performance System Model Development

While the NASA Human Research Program (HRP) utilizes a Crew Health and Performance (CHP) System to represent all the Agency’s efforts to ensure the health and performance of NASA astronauts, there is no shared mental model of a CHP system at NASA. Some groups may consider a CHP system to be only a medical kit, while others may not be using the concept at all. To facilitate the integration of functions and capabilities to ensure astronaut health and performance during vehicle development, HRP has proposed a CHP Shared Mental Model derived from the NASA Human Health, Medical, and Performance Spaceflight Standards (NASA-STD-3001 Vol.1/Vol.2). [1] Even though many vehicle, ground, and communication systems as well as mission operations are modeled for the Artemis Campaigns, no mission level CHP system model was created to achieve the intent of the HRP CHP Shared Mental Model. The lack of this model renders it difficult to visualize and understand how the many programs work together to provide the necessary cross program functions and capabilities to ensure the health and performance of the crew throughout an Artemis mission. For this purpose, the Exploration Medical Capability (ExMC) element of HRP developed a CHP system model for the Artemis III and IV missions to provide a view of how each program contributes to and interacts with the overall CHP system. To develop the 2023 Artemis CHP system model, ExMC leveraged existing data and models from the Moon to Mars Program Office, the Office of the Chief Health and Medical Officer (OCHMO) and the Orion, Gateway, Extravehicular Activity and Human Surface Mobility (EHP) and Human Landing System (HLS) programs. By using a Model-Based Systems Engineering (MBSE) approach, existing requirements, functions, and concepts of operations were combined to create a single system model focused on representing CHP from the launch to the return to Earth segments of the Artemis III and IV missions. Additionally, by incorporating the HRP Systems Platform for Aggregating and Relating Capabilities, or SPARC tool, the data from the programs was also related back to the 2nd volume of the NASA Human Health, Medical, and Performance Spaceflight Standard (NASA-STD-3001, Vol.2) and the human system risks identified by the Human System Risk Board (HSRB). The first version of the 2023 Artemis CHP system model was baselined in Fall of 2023 after the model was demonstrated to be a potentially useful tool for systems engineers integrating CHP capabilities in vehicle development as well as members of the Health and Medical Technical Authority providing oversight of those programs. The model may also be useful to any stakeholder of astronaut health and performance by providing insights on how an Artemis mission satisfies the NASA Human Health, Medical, and Performance Spaceflight Standards as well as how they mitigate the HSRB Human System Risks. This presentation highlights how the model was developed and the possible benefits of the model. [1] NASA HRP (2022), Crew Health and Performance System Whitepaper

Systems engineering↗

NASA NTRS2023

Turbulence Model Validation Through Joint Experimental /Computational Studies of Separated Flow Over A Three-Dimensional Tapered Bump: Part I - Experimental Investigation

The results of a three-year experimental campaign aimed at comprehensively documenting the separated flow over a three-dimensional bump are presented with the purpose of generating a benchmark experimental database useful in validating computational fluid dynamics (CFD) flow simulations. The bump model geometry was designed to provide well-defined and repeatable smooth-body flow separation conditions that were suitable for both experiments and simulations. The bump had a Gaussian streamwise profile with a constant height equal to 8.5% of its width over the central 60% of the test section width. The remaining 40% were outboard spanwise portions that gradually taper to zero using an error function profile to minimize side-wall boundary layer effects. The model was immersed in a turbulent boundary layer that was developed on a suspended flat plate in the Notre Dame Mach 0.6 Wind Tunnel. In order to document the effect of the incoming boundary layer thickness on the flow separation, the bump model could be located at two streamwise positions. The mean velocity and turbulence intensity of the wind tunnel freestream flow field and approaching turbulent boundary layer were fully documented. The measurements of the flow separation region included surface visualization, wall shear stress using oil-film interferometry, mean and dynamic surface pressure, and planar and stereoscopic particle image velocimetry. The experiments were conducted over a range of Mach numbers from 0.05 to 0.2 corresponding to a range of Reynolds numbers based on the test section spanwise dimension (0.914m) of 1.0 × 10 6 ≤ Re L = U ∞ L/ν ≤ 4.0 × 10 6 . The bulk of the results are presented for the higher Mach number conditions of 0.1 and 0.2 with Re L = 2.0 × 10 6 and 4.0 × 10 6 , respectively. Extensive uncertainty analysis of the data was performed. The data is archived in the NASA Langley Turbulence Modeling Resource website at https://turbmodels.larc.nasa.gov/Other_exp_Data/speedbump_sep_exp.html. In addition to the experiments, a computational effort was made in parallel by the CFD group at Boeing Research & Technology highlighting the usefulness of the data set, which is outlined in the accompanying CFD report.

Flow separation↗

NASA NTRS2024

2023 Artemis Crew Health and Performance (CHP) System Model Development

Systems engineering↗

DOE OSTI2020

Rhombohedral Ordered Intermetallic Nanocatalyst Boosts the Oxygen Reduction Reaction

Low platinum-group-metal (PGM) ordered intermetallic catalysts have been considered one of the most promising candidates for catalyzing the oxygen reduction reaction (ORR) in fuel cells, but achieving the desired performances in terms of activity, durability, and cost is still a grand challenge for the fuel cell research field. While the cubic- and tetragonal-ordered (L1 2 and L1 0 phases) low-PGM nanocatalysts have been investigated extensively and have shown considerably improved durability and activity toward the ORR, so far, little is known about rhombohedral ordered L1 1 catalysts. Here, we report the synthesis of an L1 1 -ordered PtCu catalyst for the ORR. We demonstrate that by applying nitrogen (N) doping through a thermal treatment in an NH 3 gas, the activity and stability of the N-doped, rhombohedral ordered PtCu catalyst can be further enhanced, and the ORR mass and specific activities achieve nearly 5-fold and 4-fold enhancement in acidic media, respectively, relative to those of commercial Pt/C. In situ synchrotron X-ray absorption and pair-distribution-function measurements reveal that both the formation of the ordered intermetallic structure and N-doping synergistically improve the corrosion resistance of the PtCu catalyst by lowering the Cu diffusivity and introduce a compressive strain effect regulating the adsorption of oxygenated species on the Pt surface, thus accounting for the improved ORR kinetics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2000

Intercomparison of Models Representing Direct Shortwave Radiative Forcing by Sulfate Aerosols

The importance of aerosols as agents of climate change has recently been highlighted. However, the magnitude of aerosol forcing by scattering of shortwave radiation (direct forcing) is still very uncertain even for the relatively well characterized sulfate aerosol. A potential source of uncertainty is in the model representation of aerosol optical properties and aerosol influences on radiative transfer in the atmosphere. Although radiative transfer methods and codes have been compared in the past, these comparisons have not focused on aerosol forcing (change in net radiative flux at the top of the atmosphere). Here we report results of a project involving 12 groups using 15 models to examine radiative forcing by sulfate aerosol for a wide range of values of particle radius, aerosol optical depth, surface albedo, and solar zenith angle. Among the models that were employed were high and low spectral resolution models incorporating a variety of radiative transfer approximations as well as a line-by-line model. The normalized forcings (forcing per sulfate column burden) obtained with the several radiative transfer models were examined, and the discrepancies were characterized. All models simulate forcings of comparable amplitude and exhibit a similar dependence on input parameters. As expected for a non-light-absorbing aerosol, forcings were negative (cooling influence) except at high surface albedo combined with small solar zenith angle. The relative standard deviation of the zenith-angle-averaged normalized broadband forcing for 15 models-was 8% for particle radius near the maximum in this forcing (approx. 0.2 microns) and at low surface albedo. Somewhat greater model-to-model discrepancies were exhibited at specific solar zenith angles. Still greater discrepancies were exhibited at small particle radii and much greater discrepancies were exhibited at high surface albedos, at which the forcing changes sign; in these situations, however, the normalized forcing is quite small quite small. Discrepancies among the models arise from inaccuracies in Mie calculations, differing treatment of the angular scattering phase function, differing wavelength and angular resolution, and differing treatment of multiple scattering. These results imply the need for standardized radiative transfer methods tailored to the direct aerosol forcing problem. However, the relatively small spread in these results suggests that the uncertainty in forcing arising from the treatment of radiative forcing of a well-characterized aerosol at well-specified surface albedo is smaller than some of the other sources of uncertainty in estimates of direct forcing by anthropogenic sulfate aerosols and anthropogenic aerosols generally.

Boucher, O.↗