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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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NASA NTRS2008

Up the Technology Readiness Level (TRL) Scale to Demonstrate a Robust, Long Life, Liquid Rocket Engine Combustion Chamber, or...Up the Downstairs

Advanced vacuum plasma spray (VPS) technology, utilized to successfully apply thermal barrier coatings to space shuttle main engine turbine blades, was further refined as a functional gradient material (FGM) process for space furnace cartridge experiments at 1600 C and for robust, long life combustion chambers for liquid rocket engines. A VPS/FGM 5K (5,000 lb. thrust) thruster has undergone 220 hot firing tests, in pristine condition, showing no wear, blanching or cooling channel cracks. Most recently, this technology has been applied to a 40K thruster, with scale up planned for a 194K Ares I, J-2X engine.

Holmes, Richard↗

NASA NTRS2010

SSME Electrical Harness and Cable Development and Evolution

The Space Shuttle Main Engine (SSME) electrical harness and cable system consists of the various interconnecting devices necessary for operation of complex rocket engine functions. Thirty seven harnesses incorporate unique connectors, backshell adapters, conductors, insulation, shielding, and physical barriers for a long maintenance-free life while providing the means to satisfy performance requirements and to mitigate adverse environmental influences. The objective of this paper is to provide a description of the SSME electrical harness and cable designs as well as the development history and lessons learned.

Abrams, Russ↗

DOE OSTI2023

How thermal fluctuations influence the function of the FeMo cofactor in nitrogenase enzymes

The catalytic mechanism of N 2 fixation by nitrogenase remains unresolved in how the strong N≡N bond is activated and why the reductive elimination of H 2 is required. Here, we use density functional theory and physiologically relevant thermal simulations to elucidate the mechanism of the complete nitrogenase catalytic cycle. Over the accumulation of four reducing equivalents, we find that protons and electrons transfer to the FeMo cofactor to weaken and break its bridge Fe–S bond, leading to temporary H 2 S formation that exposes the Fe sites to weakly bind N 2 . Remarkably, we find that subsequent H 2 formation is responsible for chemical activation to an N=N double bond accompanied by a low barrier for H 2 release. We emphasize that finite temperature effects smooth out mechanistic differences between DFT functionals observed at 0 K, thus leading to a consistent understanding as to why H formation is an obligatory step in N 2 adsorption and activation.

DFT↗

DOE OSTI2025

Porosity, swelling, and composition evolution in high-burnup monolithic U-Mo fuel

The microstructural progression of very high-burnup (>8 × 10 21 fissions/cm 3 ) monolithic uranium-molybdenum (U-10wt.%Mo) was analyzed, providing crucial insights into the behavior of post-recrystallized nuclear fuel, where scant data exists. Three focused ion beam cuboids sourced from a fuel plate with varying local burnups of 8.86 × 10 21 , 9.05 × 10 21 , and 9.36 × 10 21 fissions/cm 3 were characterized. The porosity and composition of the samples were evaluated to characterize the evolution of the microstructure as a function of fission density and different locations on the fuel plate, while simultaneously isolating plate-specific parameters such as Zr diffusion barrier thickness, hot-isostatic-pressing conditions, enrichment, and reactor conditions. The porosity was segmented, and the three-dimensional distribution of the porosity was extrapolated from the two-dimensional segmentation. The composition was assessed and quantified using energy-dispersive X-ray spectroscopy areal mapping. The porosity fraction increased as a function of the burnup from 27.77±0.51, 35.12±1.54, and 37.71±0.44 % for 8.86 × 10 21 , 9.05 × 10 21 , and 9.36 × 10 21 fissions/cm 3 , respectively. When compared to literature, the porosity volume fraction plateaus at burnups greater than 6 × 10 21 fissions/cm 3 , while the pore size grows linearly as a function of fission density. The number of large pores increased in number density as a function of burnup, while the smallest pores (<0.3 µm) increased up to 9.05 × 10 21 fissions/cm 3 , followed by a decrease at 9.36 × 10 21 fissions/cm 3 . The delamination and cracking in the fuel plate propagated through an interconnected porosity sublayer identified ∼5 µm from the diffusion barrier. The local swelling of the specimens was within or near the prediction bounds of the Robinson-Williams model for local swelling. The fission products, strontium, barium, cerium, and cesium, precipitated into the pores, while neodymium accumulated adjacent to the pores. Furthermore, these findings have direct implications for the development of fuel performance codes and the accurate documentation of the microstructure evolution in high burnup U-Mo, thus enhancing the safety and efficiency of nuclear fuel usage.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

NASA NTRS1972

Elasticity of some mantle crystal structures. I - Pleonaste and hercynite spinel.

The elasticity of high-pressure mantle phases can be characterized by using data for chemically similar crystal compounds. The single-crystal elastic constants are determined as a function of pressure and temperature for pleonaste spinel and at room conditions for hercynite spinel. The bulk modulus increases from 1.95 Mb for pleonaste spinel to 2.10 Mb for hercynite spinel. Low or negative values of the pressure derivatives of shear constants are characteristic of the spinel structure and imply a low kinetic barrier to phase transformations and diffusion. Compressional and shear velocities of the spinel phase of olivine are estimated as a function of mean atomic weight by using the pleonaste and hercynite data.

Wang, H.↗

NASA NTRS2019

Prototyping Operational Autonomy for Space Traffic Management

Current state of the art in Space Traffic Management (STM) relies on a handful of providers for surveillance and collision prediction, and manual coordination between operators. Neither is scalable to support the expected 10x increase in spacecraft population in less than 10 years, nor does it support automated manuever planning. We present a software prototype of an STM architecture based on open Application Programming Interfaces (APIs), drawing on previous work by NASA to develop an architecture for low-altitude Unmanned Aerial System Traffic Management. The STM architecture is designed to provide structure to the interactions between spacecraft operators, various regulatory bodies, and service suppliers, while maintaining flexibility of these interactions and the ability for new market participants to enter easily. Autonomy is an indispensable part of the proposed architecture in enabling efficient data sharing, coordination between STM participants and safe flight operations. Examples of autonomy within STM include syncing multiple non-authoritative catalogs of resident space objects, or determining which spacecraft maneuvers when preventing impending conjunctions between multiple spacecraft. The STM prototype is based on modern micro-service architecture adhering to OpenAPI standards and deployed in industry standard Docker containers, facilitating easy communication between different participants or services. The system architecture is designed to facilitate adding and replacing services with minimal disruption. We have implemented some example participant services (e.g. a space situational awareness provider/SSA, a conjunction assessment supplier/CAS, an automated maneuver advisor/AMA) within the prototype. Different services, with creative algorithms folded into then, can fulfil similar functional roles within the STM architecture by flexibly connecting to it using pre-defined APIs and data models, thereby lowering the barrier to entry of new players in the STM marketplace. We demonstrate the STM prototype on a multiple conjunction scenario with multiple maneuverable spacecraft, where an example CAS and AMA can recommend optimal maneuvers to the spacecraft operators, based on a predefined reward function. Such tools can intelligently search the space of potential collision avoidance maneuvers with varying parameters like lead time and propellant usage, optimize a customized reward function, and be implemented as a scheduling service within the STM architecture. The case study shows an example of autonomous maneuver planning is possible using the API-based framework. As satellite populations and predicted conjunctions increase, an STM architecture can facilitate seamless information exchange related to collision prediction and mitigation among various service applications on different platforms and servers. The availability of such an STM network also opens up new research topics on satellite maneuver planning, scheduling and negotiation across disjoint entities.

space traffic management↗

DOE OSTI2026

Decoupling plasma, catalyst, and gaseous mechanisms for non-oxidative methane conversion

Direct non-oxidative methane (CH 4 ) conversion to value-added hydrogen (H 2 ) and C 2 products remains hindered by fundamental catalytic scaling constraints and rapid surface deactivation at elevated temperatures. Plasma-enabled catalysis offers a promising route to overcome the thermodynamic and kinetic barriers of direct non-oxidative methane upgrading at mild conditions, yet control over C–C product selectivity and catalyst stability remains elusive. Here, we establish a unified mechanistic framework including Langmuir–Hinshelwood (L–H) and Langmuir–Rideal (L–R) mechanisms that disentangles the roles of plasma excitation (including vibrationally activated species and radicals), surface temperature (T sur ), and catalyst binding energy in steering CH 4 conversion to H 2 and C 2 hydrocarbons. Through a combination of density functional theory (DFT) informed microkinetic modeling, in situ and ex situ surface characterization, and product quantification under dielectric barrier discharge conditions, we show that vibrationally excited CH 4 lowers activation barriers selectively for dissociative chemisorption, enabling surface activation across a wide range of transition metal catalysts at low thermal energy input. We find that once CH 4 is dissociatively chemisorbed, the branching between C 2 H 2 , C 2 H 4 , and C 2 H 6 is governed by surface properties (carbon binding energy, T sur , etc), regardless of plasma excitation. The DFT informed microkinetic model decouples the effects of molecular activation from surface properties and indentifies operating windows that maximize target yields while suppressing carbon accumulation and subsequent catalytic inactivation. Experiments on polycrystalline Cu/Al 2 O 3 , Ni/Al 2 O 3 , and Pt/Al 2 O 3 validate these predictions, revealing catalyst-dependent branching toward ethane or ethylene and distinct deactivation profiles. We unify these trends into a generalized three-dimensional plasma-thermal-catalytic design space, from which reduced descriptors such as T vib /T sur in the limit of vibrationally excited L–H pathways emerge as predictive metrics. These results enable rational tuning of methane conversion pathways and unlock selective C 2 formation using earth-abundant metals under mild plasma conditions.

catalyst inactivation↗

NASA NTRS1977

Low arc drop hybrid mode thermionic converter

The hybrid mode operation for the reduction of plasma drops is being investigated. This report discusses the results obtained from two molybdenum emitter converters. One converter had a molybdenum collector and the other a nickel collector. The molybdenum collector converter was operated in a hybrid mode (at an interelectrode distance of 1.7 mm) and produced a minimum barrier index of 1.96 eV at an emitter temperature of 1500 K. The arc drop was calculated to be 0.14 eV, using the published results for a molybdenum collector. On the other hand, the nickel collector converter was operated in a conventional ignited mode (at an interelectrode distance of 0.5 mm) and produced a minimum barrier index of 2.1 eV at an emitter temperature of 1700 K. It is tentatively concluded that a large-gap operation of the hybrid mode converter permits the diffusion of cesium ions to a distance in the order of one millimeter for an effective neutralization of electron space charge. By employing a low work function collector (1.55 eV) in a hybrid mode converter with an arc drop of 0.14 eV, it appears that a barrier index as low as 1.69 eV could be achieved.

Shimada, K.↗

DOE OSTI2020

Surface facet dependence of competing alloying mechanisms

Metal alloys are ubiquitous in many branches of heterogeneous catalysis, and it is now fairly well established that the local atomic structure of an alloy can have a profound influence on its chemical reactivity. While these effects can be difficult to probe in nanoparticle catalysts, model studies using well defined single crystal surfaces alloyed with dopants enable these structure–function correlations to be drawn. The first step in this approach involves understanding the alloying mechanism and the type of ensembles formed. In this study, we examined the atomic structure of RhCu single-atom alloys formed on Cu(111), Cu(100), and Cu(110) surfaces. Our results show a striking difference between Rh atoms alloying in Cu(111) vs the more open Cu(100) and Cu(110) surface facets. Unlike Cu(111) on which Rh atoms preferentially place-exchange with Cu atoms in the local regions above step edges leaving the majority of the Cu surface free of Rh, highly dispersed, homogeneous alloys are formed on the Cu(100) and (110) surfaces. These dramatically different alloying mechanisms are understood by quantifying the energetic barriers for atomic hopping, exchange, swapping, and vacancy filling events for Rh atoms on different Cu surfaces through theoretical calculations. Density functional theory results indicate that the observed differences in the alloying mechanism can be attributed to a faster hopping rate, relatively high atomic exchange barriers, and stronger binding of Rh atoms in the vicinity of step edges on Cu(111) compared to Cu(110) and Cu(100). Furthermore, these model systems will serve as useful platforms for examining structure sensitive chemistry on single-atom alloys.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Negative Schottky Barriers and Spin-Polarized Fermi Crossings at WSe 2 /NbSe 2 Interfaces

Discovering and engineering spin-polarized surface states in the electronic structures of condensed matter systems is a crucial first step in the development of spintronic devices, wherein spin-polarized bands crossing the Fermi level can facilitate information transfer. Here, through nanofocused angle-resolved photoemission spectroscopy (nano-ARPES) and density functional theory-based calculations, we show that the interface between monolayer WSe 2 and metallic NbSe 2 exhibits a negative Schottky barrier height of ∼ −30 meV: the K-point valleys of the semiconducting layer are shifted by ∼800 meV to produce a surface-localized Fermi surface populated only by spin-polarized charge carriers. By increasing the WSe 2 thickness, the Fermi pockets can be moved from K to Γ, demonstrating tunability of novel semimetallic phases that exist atop a substrate additionally possessing charge density wave and superconducting phases. Together, this study provides a spectroscopic understanding into p-type, Schottky barrier-free interfaces, which are of urgent interest for bypassing the limitations of current-generation vertical field effect transistors, in addition to longer-term spintronics development.

2D material heterostructures↗

DOE OSTI2023

Thermodynamic and Kinetic Barriers Limiting Solid-State Reactions Resolved through In Situ Synchrotron Studies of Lithium Halide Salts

Although halide salts such as LiCl and LiBr are routinely used as a source of Li ions during ion exchange reactions, a detailed understanding of the processes controlling the rates of these reactions is presently lacking. Recently, it has been discovered that the rate limiting barriers for ion exchange are commonly associated with these salts rather than the ceramic target of ion exchange, making it important to quantitatively understand of salt processes. Here it is demonstrated that in situ synchrotron studies of ion exchange reactions can be used to precisely quantify the thermodynamic activation energies associated with these solid state reactions in a manner that can be directly compared with predictions from density functional theory (DFT). While the temperature dependence of the LiCl reaction rate is found to be set by a barrier associated with ion hopping, it was discovered that for LiBr it is also affected by the defect formation energy – an energy found to be substantially lower than predicted by DFT. Furthermore, it is shown that when reaction rates for different relative amounts of reactants are varied, it is possible to identify the rate-limiting reagent and to elucidate an overall scaling relationship that controls the concentration-dependence of the reaction rate. Also, it is demonstrated that global fits across doped and undoped salts can be used to probe both intrinsic and extrinsic vacancy concentrations. This improved understanding of ion exchange mechanisms can be used to accelerate ion exchange reaction rates by orders of magnitude. In conclusion, the techniques demonstrated here can be broadly applied to probe the kinetics and thermodynamics of solid state reactions.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Multifunctional polymer composite coatings and adhesives by incorporating cellulose nanomaterials

Regardless of their applications, polymers are still considered mechanically weak and functionally insufficient for certain demanding coating and adhesive uses. To address those issues, nanomaterials have been extensively studied as reinforcing fillers, which have been proven to effectively promote the performance of polymer coatings/adhesives. However, conventional nanofillers are expensive and non-biodegradable. Meanwhile, cellulose nanomaterials (CNMs), a class of nanomaterials produced from biomass feedstocks, can circumvent the drawbacks of conventional nanofillers. Here, this review paper first focuses on the multi-functionalities CNMs bring to polymer coatings, including mechanical reinforcement (wear resistance and hardness enhancement), gas barrier, flame resistance, corrosion resistance, self-healing (controlled-release), optical regulation, self-cleaning/antifouling, and antimicrobial characteristics. Then we discuss the benefits of CNM addition to polymer adhesives, such as mechanical enhancement, curing promotion, volatile organic compound (VOC) suppression, and electrical conductivity. Finally, we provide insights into future research efforts with CNMs. The goal of this paper is to promote the pilot-scale study and commercial use of CNMs as multifunctional additives in green and sustainable polymer composite coating and adhesive formulations.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Atomic-scale vacancy engineering unlocks basal-plane catalytic activity in metallic WSe 2 for reversible oxygen electrocatalysis

Two-dimensional metallic transition metal dichalcogenides offer high electrical conductivity and large surface areas for electrocatalysis, yet their inherent basal planes are catalytically inert. Here, we present an atomic-scale vacancy engineering strategy to activate the basal surfaces of metallic WSe 2 for reversible oxygen electrocatalysis. This approach, based on intentionally designed substitutional metal doping, promotes the spontaneous formation of selenium vacancies while preserving the metallic 1 T′ phase, thereby creating highly reactive and oxygen-affinitive sites. Density functional theory calculations reveal that these vacancy-mediated metal complexes dramatically lower the energy barriers for initial oxygen adsorption, enabling dissociative oxygen adsorption. Operando and ex-situ spectroscopic analyses confirm that vacancy-mediated metal complexes transform into dynamic Se/W-oxide intermediates under operating conditions. Se/W-oxides on the surface experimentally and theoretically prove electrocatalytic activity and reversibility. Applying this strategy in lithium–oxygen batteries, the basal-plane activated WSe 2 shows high discharge capacities (9868 mA h g −1 , corresponding to 3947 mA h g$^{-1}_{cathode}$), impressive cycle retention over 550 cycles at 1000 mA h g −1 , and outstanding rate–capability over a wide current–density range (100–3000 mA g −1 ) during 256 cycles.

2D materials↗

DOE OSTI2023

In Situ Neutron Scattering Study of the Structure Dynamics of the Ru/Ca 2 N:e – Catalyst in Ammonia Synthesis

NH 3 synthesis is one of the most critical industrial processes. Compared to commercial iron catalysts, Ru catalysts show high intrinsic activity in this reaction but suffer from hydrogen poisoning. By loading Ru onto supports such as electrides and hydrides, the hydrogen poisoning problem can be significantly alleviated. However, relevant studies on the structural dynamics of the Ru/electride catalysts under reaction conditions are very scarce. Taking advantage of the high sensitivity to hydrogen species, it is possible to obtain insights into the structural changes during the reaction using in situ neutron techniques. In this study, we have investigated the structural evolution of the Ru/Ca 2 N:e – catalyst during the ammonia synthesis reaction by in situ neutron scattering (inelastic neutron scattering, INS) technique. In situ INS experiments suggest that Ca 2 N:e – is likely converted to the Ca 2 NH phase during the reaction. Unlike the previously known structure where H and N atoms are intermixed, the formed Ca 2 NH exhibits a segregated structure where the H and N atoms are located in different layers separated by the Ca layer. In conclusion, density functional theory calculations of the reaction energetics reveal that there are minor changes in the barriers and thermodynamics of the first N hydrogenation step between the two phases (Ca 2 NH phase with segregated H/N layers and intermixed Ca 2 NH phase), suggesting the impact of the phases on the reaction kinetics to be relatively minimal.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Real-Time KMC Simulation of Vacancy-Mediated Intermixing in Au@Ag Octahedral Core–Cubic Shell Nanocrystals with Ab Initio-Guided Kinetics

Utilization of core–shell rather than monometallic nanocrystals (NCs) facilitates fine-tuning of NC properties for applications. However, compositional evolution via intermixing can degrade these properties prompting recent experimental studies. We develop an atomistic-level stochastic model for vacancy-mediated intermixing exploiting a formalism which allows incorporation at an ab initio density functional theory level of not just the thermodynamics of vacancy formation, but also relevant diffusion barriers for a vast number of possible local environments (in the core and in the shell, at the interface, and in the intermixed phase). This facilitates a predictive treatment and comprehensive understanding of intermixing on the relevant time scale (e.g., 10 1 –10 3 s). In contrast, previous modeling at the atomistic level utilized only unrealistic generic prescriptions of barriers or employed simplified continuum treatments. For Au@Ag octahedral core–cubic shell NCs, our modeling not only captures the experimentally observed rate or time scale for intermixing of ~100 s at 450 °C for 60 nm NCs, but also elucidates the underlying rate controlling processes and the effective intermixing barrier.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Rapid assembly of SARS-CoV-2 genomes reveals attenuation of the Omicron BA.1 variant through NSP6

Although the SARS-CoV-2 Omicron variant (BA.1) spread rapidly across the world and effectively evaded immune responses, its viral fitness in cell and animal models was reduced. The precise nature of this attenuation remains unknown as generating replication-competent viral genomes is challenging because of the length of the viral genome (~30 kb). Here, we present a plasmid-based viral genome assembly and rescue strategy (pGLUE) that constructs complete infectious viruses or noninfectious subgenomic replicons in a single ligation reaction with >80% efficiency. Fully sequenced replicons and infectious viral stocks can be generated in 1 and 3 weeks, respectively. By testing a series of naturally occurring viruses as well as Delta-Omicron chimeric replicons, we show that Omicron nonstructural protein 6 harbors critical attenuating mutations, which dampen viral RNA replication and reduce lipid droplet consumption. Thus, pGLUE overcomes remaining barriers to broadly study SARS-CoV-2 replication and reveals deficits in nonstructural protein function underlying Omicron attenuation.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2023

Holistic energy landscape management in 2D/3D heterojunction via molecular engineering for efficient perovskite solar cells

Constructing two-dimensional (2D) perovskite atop of 3D with energy landscape management is still a challenge in perovskite photovoltaics. Here, we report a strategy through designing a series of π-conjugated organic cations to construct stable 2D perovskites and to realize delicate energy level tunability at 2D/3D heterojunctions. As a result, the hole transfer energy barriers can be reduced both at heterojunctions and within 2D structures, and the preferable work function shift reduces charge accumulation at interface. Leveraging these insights and also benefitted from the superior interface contact between conjugated cations and poly(triarylamine) (PTAA) hole transporting layer, a solar cell with power conversion efficiency of 24.6% has been achieved, which is the highest among PTAA-based n-i-p devices to the best of our knowledge. The devices exhibit greatly enhanced stability and reproducibility. This approach is generic to several hole transporting materials, offering opportunities to realize high efficiency without using the unstable Spiro-OMeTAD.

14 SOLAR ENERGY↗

DOE OSTI2023

Abstract for CRADA between NETL and Praxair Surface Technologies, Inc. (AGMT-1288)

The National Energy Technology Laboratory (NETL) and Praxair Surface Technologies (Participant) will collaborate in the design and manufacturing of new high-performance thermal barrier coatings (TBCs) for hydrogen gas turbine applications. High-throughput first-principles density functional theory (DFT) calculations will be performed to accelerate novel TBCs discovery with expanded phase field, increased temperature and erosion capabilities, low thermal conductivity, and significant toughness imparted by ferroelastic toughening for the non-transformable tetragonal oxide phase. Down-selected materials will be manufactured using solid state powder processing techniques. Testing will include isothermal aging followed by Raman and x-ray diffraction (XRD) phase analysis, indentation fracture toughness measurements, erosion testing, and thermal conductivity measurements. The collaboration will facilitate the deployment of hydrogen gas turbine technologies that are a key to the decarburization of power generation in the United States.

08 HYDROGEN↗