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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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At least 1,099 records · Page 61
All sourcesNASA NTRSDOE OSTI
NASA NTRS2006

Implementation of Flow Tripping Capability in the USM3D Unstructured Flow Solver

A flow tripping capability is added to an established NASA tetrahedral unstructured parallel Navier-Stokes flow solver, USM3D. The capability is based on prescribing an appropriate profile of turbulence model variables to energize the boundary layer in a plane normal to a specified trip region on the body surface. We demonstrate this approach using the k-e two-equation turbulence model of USM3D. Modification to the solution procedure primarily consists of developing a data structure to identify all unstructured tetrahedral grid cells located in the plane normal to a specified surface trip region and computing a function based on the mean flow solution to specify the modified profile of the turbulence model variables. We leverage this data structure and also show an adjunct approach that is based on enforcing a laminar flow condition on the otherwise fully turbulent flow solution in user specified region. The latter approach is applied for the solutions obtained using other one- and two-equation turbulence models of USM3D. A key ingredient of the present capability is the use of a graphical user-interface tool PREDISC to define a trip region on the body surface in an existing grid. Verification of the present modifications is demonstrated on three cases, namely, a flat plate, the RAE2822 airfoil, and the DLR F6 wing-fuselage configuration.

Pandya, Mohagna J.↗
NASA NTRS1983

Direct structural parameter identification by modal test results

A direct identification procedure is proposed to obtain the mass and stiffness matrices based on the test measured eigenvalues and eigenvectors. The method is based on the theory of matrix perturbation in which the correct mass and stiffness matrices are expanded in terms of analytical values plus a modification matrix. The simplicity of the procedure enables real time operation during the structural testing.

Chen, J.-C.↗
NASA NTRS2006

Implementation of Flow Tripping Capability in the USM3D Unstructured Flow Solver

A flow tripping capability is added to an established NASA tetrahedral unstructured parallel Navier-Stokes flow solver, USM3D. The capability is based on prescribing an appropriate profile of turbulence model variables to energize the boundary layer in a plane normal to a specified trip region on the body surface. We demonstrate this approach using the k-epsilon two-equation turbulence model of USM3D. Modification to the solution procedure primarily consists of developing a data structure to identify all unstructured tetrahedral grid cells located in the plane normal to a specified surface trip region and computing a function based on the mean flow solution to specify the modified profile of the turbulence model variables. We leverage this data structure and also show an adjunct approach that is based on enforcing a laminar flow condition on the otherwise fully turbulent flow solution in user-specified region. The latter approach is applied for the solutions obtained using other one-and two-equation turbulence models of USM3D. A key ingredient of the present capability is the use of a graphical user-interface tool PREDISC to define a trip region on the body surface in an existing grid. Verification of the present modifications is demonstrated on three cases, namely, a flat plate, the RAE2822 airfoil, and the DLR F6 wing-fuselage configuration.

Pandya, Mohagna J.↗
DOE OSTI2019

Initial Studies on Development of High-Performance Nano-structured Fe{sub 2}O{sub 3} Catalysts for Solid Rocket Propellants

Space launch vehicles and strategic military vehicles commonly employ composite solid rocket propellants containing Fe{sub 2}O{sub 3} as ballistic modifier. Nanoscale catalysts, including nanoscale Fe{sub 2}O{sub 3}, have been reported to exhibit superior activity in the thermal decomposition and combustion of composite rocket propellants. However, scalable methods to prepare such nano-structured catalysts with high performance as ballistic modifiers and systematic studies relating the synthesis parameters to the catalyst characteristics and consequently to the thermal and combustion properties of the composite propellant are scarce. In this paper, we report a novel and facile route to prepare nano-structured Fe{sub 2}O{sub 3} with enhanced catalytic activity in the ballistic modification of ammonium perchlorate (AP)-based composite solid rocket propellant. A submerged spray precipitation method using air-assisted liquid-centered coaxial atomization has been developed to prepare these nano-structured Fe{sub 2}O{sub 3} catalysts. The prepared Fe{sub 2}O{sub 3} catalysts possess higher surface area and exhibit superior activity in the thermal sensitization of AP, leading to an 88% increase in the burning rate of AP-based composite solid rocket propellants, than the Fe{sub 2}O{sub 3} catalyst prepared via traditional precipitation method. Merits of the developed preparatory route, influence of the atomization process on the nano-structure morphology and subsequent benefits of these nano-structured catalysts on the ballistic properties of AP-based propellants are demonstrated and discussed in this paper.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Structure and regulation of ZCCHC4 in m 6 A-methylation of 28S rRNA

N 6 -methyladenosine (m 6 A) modification provides an important epitranscriptomic mechanism that critically regulates RNA metabolism and function. However, how m 6 A writers attain substrate specificities remains unclear. We report the 3.1 Å-resolution crystal structure of human CCHC zinc finger-containing protein ZCCHC4, a 28S rRNA-specific m 6 A methyltransferase, bound to S-adenosyl-L-homocysteine. The methyltransferase (MTase) domain of ZCCHC4 is packed against N-terminal GRF-type and C2H2 zinc finger domains and a Cterminal CCHC domain, creating an integrated RNA-binding surface. Strikingly, the MTase domain adopts an autoinhibitory conformation, with a self-occluded catalytic site and a fullyclosed cofactor pocket. Mutational and enzymatic analyses further substantiate the molecular basis for ZCCHC4-RNA recognition and a role of the stem-loop structure within substrate in governing the substrate specificity. Overall, this study unveils unique structural and enzymatic characteristics of ZCCHC4, distinctive from what was seen with the METTL family of m 6 A writers, providing the mechanistic basis for ZCCHC4 modulation of m 6 A RNA methylation.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2026

Hollow-structured Ni-N-C catalysts for highly selective CO 2 electroreduction

Atomically dispersed single-atom catalysts have emerged as promising non-precious catalyst alternatives to expensive Ag and Au catalysts for electrochemical CO 2 reduction reaction (CO 2 RR). In particular, nickel-nitrogen-carbon (Ni-N-C) catalysts have demonstrated a high faradaic efficiency (FE) toward CO formation at low overpotentials. Nonetheless, the exact nature of Ni active sites under CO 2 RR remains elusive and conventional Ni-N-C catalysts are limited by microporosity and low density of Ni single atoms, hindering performance in CO 2 electrolyzers. Here, we report the synthesis of hollow-structured Ni-N-C ( hs -Ni-N-C) catalysts via a post-synthesis modification (PSM) strategy using partial ligand exchange of 2-methylimidazole with 3-amino-1,2,4-triazole. This approach enables the formation of a hollow structure, resulting in more than a twofold increase in Ni atom density compared to regular Ni-N-C (r-Ni-N-C). In a zero-gap CO 2 electrolyzer, the optimized hs -Ni-N-C allows for achieving an FE CO of 97% at a current density of > 100 mA cm⁻ 2 , while maintaining high CO selectivity with stable performance over 100 h at 2.5 V. hs-Ni-N-C shows a more than sevenfold increase in the CO partial current density relative to r-Ni-N-C resulting from the combined effects of a higher density of Ni single-atom sites, improved kinetics, and lower transport resistance under the operating conditions, as indicated by electrochemical impedance spectra and distribution of relaxation times analysis. Operando high energy-resolution X-ray absorption spectroscopy (XAS) reveals that atop-bonded CO on Ni single sites induces dynamic transformations of the Ni–N coordination environment, leading to a symmetric coordination structure of hs -Ni-N-C. Under CO 2 RR, the catalysts undergo a more pronounced structural change and form a minor fraction of Ni nanoparticles. Density functional theory calculations are consistent with the XAS results and provide molecular insights showing that the interplay between protonation and CO adsorption leads to adsorbate-induced restructuring of the Ni single atom. This work demonstrates the synergistic role of hollow structure and high-density Ni atoms in governing CO 2 RR selectivity and provides mechanistic insights into the structural dynamics of single-atom catalysts under operating conditions.

36 MATERIALS SCIENCE↗
NASA NTRS2004

Crustal structure of Mars from gravity and topography

Mars Orbiter Laser Altimeter (MOLA) topography and gravity models from 5 years of Mars Global Surveyor (MGS) spacecraft tracking provide a window into the structure of the Martian crust and upper mantle. We apply a finite-amplitude terrain correction assuming uniform crustal density and additional corrections for the anomalous densities of the polar caps, the major volcanos, and the hydrostatic flattening of the core. A nonlinear inversion for Moho relief yields a crustal thickness model that obeys a plausible power law and resolves features as small as 300 km wavelength. On the basis of petrological and geophysical constraints, we invoke a mantle density contrast of 600 kg m-3; with this assumption, the Isidis and Hellas gravity anomalies constrain the global mean crustal thickness to be >45 km. The crust is characterized by a degree 1 structure that is several times larger than any higher degree harmonic component, representing the geophysical manifestation of the planet's hemispheric dichotomy. It corresponds to a distinction between modal crustal thicknesses of 32 km and 58 km in the northern and southern hemispheres, respectively. The Tharsis rise and Hellas annulus represent the strongest components in the degree 2 crustal thickness structure. A uniform highland crustal thickness suggests a single mechanism for its formation, with subsequent modification by the Hellas impact, erosion, and the volcanic construction of Tharsis. The largest surviving lowland impact, Utopia, post-dated formation of the crustal dichotomy. Its crustal structure is preserved, making it unlikely that the northern crust was subsequently thinned by internal processes.

Neumann, G. A.↗
DOE OSTI2022

Optimization of Extended-Surface PtNi Nanowire Oxygen Reduction Electrocatalysts Produced via Atomic Layer Deposition

Polymer electrolyte membrane fuel cells (PEMFCs) produce electricity with only heat and water as byproducts, but sluggish kinetics of the oxygen reduction reaction (ORR) at the cathode and durability limitations restrict widespread commercialization, motivating the development of advanced catalysts. In this research, extended-surface platinum nickel (PtNi) nanowires (NWs) synthesized using the scalable atomic layer deposition (ALD) technique are investigated with the goal of exploring the durability benefits of high-aspect-ratio electrocatalysts and the tunability of beneficial kinetic properties. The surface and bulk composition and the structure of the PtNi NWs were investigated as a function of a series of postsynthesis modifications. The results from a combination of electron microscopy and X-ray spectroscopy characterization techniques were correlated to electrochemical performance to gain a comprehensive understanding of the structure-property-performance relationships. The robust structure of the ALD-derived NWs enabled additional postsynthesis optimization steps, which were not possible with previous-generation materials synthesized via spontaneous galvanic displacement, resulting in a catalyst with beneficial properties for catalyst kinetics as well as improved durability. Our study demonstrates potential pathways toward further improving the performance of this class of materials through optimization of bulk and surface properties of the catalyst.

30 DIRECT ENERGY CONVERSION↗
NASA NTRS1988

Probabilistic system identification in the time domain

The objective of system identification is to determine reliable dynamical models of a structure by systematically using its measured excitation and response. It brings together in an integrated fashion, experimental, analytical, and computational techniques in structural dynamics. Areas of application for system identification include the following: (1) Model Evaluation--assessing assumptions (linearity and equivalent viscous damping) and techniques (finite-element modeling) used to construct theoretical models of a structure; (2) Model Improvement--updating of a theoretical model to enable more accurate response predictions for possible future loads on the structure, or for control of the structure; (3) Empirical Modelling--developing empirical relationships (nonlinear models) or empirical parameter values (modal damping) because the present state of the art does not provide theoretical results; and (4) Damage Detection and Assessment--continual or episodic updating of a structural model through vibration monitoring to detect and locate any structural damage. It can be argued that since the construction or modification of models using test data is subject to inherent uncertainties, the above problems should be properly treated within a Bayesian probabilistic framework. Such a methodology is presented which allows the precision of the estimates of the model parameters to be computed. It also leads to a guiding principle in applications. Namely, when selecting a single model from a given class of models, one should take the most probable model in the class based on the experimental data. Practical applications of this principle are given which are based on the utilization of measured seismic motions in large civil structures. Examples include the application of a computer program MODE-ID to identify modal properties directly from seismic excitation and response time histories from a nine-story steel-frame building at JPL and from a freeway overpass bridge.

Beck, James L.↗
DOE OSTI2022

Quantum algorithm for electronic band structures with local tight-binding orbitals

While the main thrust of quantum computing research in materials science is to accurately measure the classically intractable electron correlation effects due to Coulomb repulsion, designing optimal quantum algorithms for simpler problems with well-understood solutions is a useful tactic to advance our quantum “toolbox”. With this in mind, we consider the quantum calculation of a periodic system’s single-electron band structure over a path through reciprocal space. Previous efforts have used the Variational Quantum Eigensolver algorithm to solve the energy of each band, which involves numerically optimizing the parameters of a variational quantum circuit to minimize a cost function, constructed as the expectation value of a Hamiltonian operator. Traditionally, a unique Hamiltonian operator is constructed for each k-point, so that many cost functions, each with their own parameter space, must be optimized to generate a single band. Similarly, calculating higher bands than the first has traditionally involved modifying the cost function with additional overlap terms to ensure higher-energy eigenstates are orthogonal to those of lower bands. In this paper, we adopt a direct space approach, using a novel hybrid first/second-quantized qubit mapping which allows us to construct a single Hamiltonian, and a single cost-function, suitable for solving the entire electronic band structure. In contrast to previous approaches, the k-point and the band index are selected by additional parameters in our quantum circuit, rather than through modifications to the cost function. The result is a technically and conceptually simpler approach to band structure calculations on a quantum computer. Moreover, we expect that the tools developed herein will motivate new strategies for tackling highly-correlated materials beyond the grasp of classical computing.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1987

A hypermatrix formulation for subspace iteration

The computational efficiency of subspace iteration is addressed relative to the data structures adopted for the very large and generally sparse coefficient matrices. The frequent triangulations and matrix multiplications demand that access to the terms in the coefficient matrices be unbiased. Reliance on virtual memory (paging) operating systems with no special considerations for localized data access is not adequate. Specific data structures must be designed that accommodate the needs of the numerical algorithm yet eliminate unnecessary paging. An implementation of the subspace iteration method using hypermatrix data structures is presented. Use of hypermatrices is shown to provide unbiased and localized data access. The various modifications to the conventional formulation are described and an example problem illustrates the potential benefits of the hypermatrix formulation. Possibilities for adapting hypermatrix data structures to new supercomputer architectures are discussed.

Schmidt, Richard J.↗
NASA NTRS2022

In Situ Measurements of Surface Texture with Virtual Environments Support Science-Driven Human Surface Operations on the Moon and Beyond

Visualization tools enabling real-time scientific analysis are important for supporting future astronaut operations on the lunar surface. Such tools can be built into virtual environments to support scientific investigations, as well as situational awareness, real-time decision making, and efficient communication between astronauts and ground and support systems. Understanding how these tools can be optimized for science is essential for upcoming Artemis missions. In this contribution, we discuss how measurements of surface texture at multiple length scales can greatly enhance in situ science on/of the Moon, and eventually Mars, asteroids, and beyond. Roughness measurements at various wavelengths directly support objectives defined in the Artemis Science Plan, including (O1) “understanding planetary processes,” (O2) “understanding volatile cycles,” and (O3) “interpreting the impact history of the Earth-Moon system” . Key scientific analyses enabled by texture measurements at different length scales include: ● Sub-centimeter scales: Texture measurements can help constrain lava flow crystallinity, lava rheology, emplacement flow dynamics, and cooling histories (O1). Measurements of lacunarity (voids in fractal fill space) can shed light on eruptive volatile content, residence time of migrating volatiles, and near-surface volume available for micro-cold trapping of volatiles (O1, O2). ● Centimeter–meter scales: Texture measurements can be used for the differentiation of individual lava flows, the reconstruction of local stratigraphies and emplacement sequences, characterization of post-emplacement surface modification processes (O1, O3). Derived roughness (polarization) metrics can be used in the detection of water ice and characterization of ice properties (e.g., purity, grade, depth, abundance). ● Hectometer–Kilometer scales: Texture measurements can be used to differentiate major geologic surface units and surface structures (O1), constrain the presence of abundant ground ices (O2), and analyze surface modification and estimate surface age (O3). Real-time measurements of surface texture across these multiple length scales will enable efficient sample identification and scientific investigations by future astronauts. To support these investigations and the objective classification of surface texture, virtual environments employed by astronauts should be able to instantaneously convert raw data into processed data (e.g., digital terrain and elevation models) and derived metrics (e.g., RMS, std, Hurst, CPR) and perform statistical analyses (e.g., PCA, outliers, correlation matrices). Such tools are being developed and tested by the Resource Exploration and Science of our Cosmic Environment (RESOURCE) team, a node of NASA’s Solar System Exploration Research Virtual Institute (SSERVI), and are an excellent example of the powerful synergies of human and robotic ground assets critical in the return of humans to the Moon.

Ariel N. Deutsch↗
DOE OSTI2021

An ultrathin solid-state electrolyte film coated on LiNi 0.8 Co 0.1 Mn 0.1 O 2 electrode surface for enhanced performance of lithium-ion batteries

We report layered Ni-rich oxide is a promising cathode material for lithium-ion batteries (LIBs) of high energy density, yet its poor electrochemical stability induced by electrode-electrolyte interfacial degradation has still needed to be addressed. Surface coating is one of the powerful techniques to tackle this issue, nevertheless, it has been extensively used on particle but not electrode regarding a larger area of protection. Herein, we have covered a nano-scaled layer of lithium phosphorus oxynitride (LiPON) on the electrode level of LiNi 0.8 Co 0.1 Mn 0.1 O 2 (NCM) surface and found lower impedance, longer cycle life, and better safety for treated battery. Most notably, such an NCM-LiPON based 1.3 Ah pouch cell delivers an energy density of 364.4 Wh kg -1 (based on positive and negative materials), along with the retention of 80.0% over 745 cycles at 0.5 C-rate, which is 1.3 times longer than the bare one. This results from modification of both superficial cathode-electrolyte interphase (CEI) and structure stabilization of general particle surface, therefore, role of conformal coating upon electrode surface should be highlighted.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Structural underpinnings of cathode protection by in situ generated lithium oxyfluorophosphates

The in situ strategy of cathode protection opportunistically uses PF$_6^-$ anions in electrolyte as chemical reagents to convert inactive precursor molecules to active electrolyte additives. With our approach, a bifunctional x(SiMe 3 ) 2 precursor replaces fluoride in the hexafluorophosphate, forming either a bidentate monoanion P(x)F$^-_4$ or a linear x(PF$_5^-$) 2 dianion, depending on the bridge $x$ (e.g., oxalato, malonato, succinato, and catecholato). While the efficiency of these species as cathode protective agents has been demonstrated, the mechanism for their beneficial action remains unknown. In this study, several molecular precursors have been synthesized, and the topology and energetics of secondary anions were correlated with their cycling performance. Regardless of their structural motif, all such additives demonstrated improved electrochemical performance by reducing initial cathode impedance and lowering the rate of capacity fade compared to the baseline electrolyte. However, we note bidentate monoanions with a malonato bridge showed significant advantage over other molecular designs for mitigating the impedance rise, suggesting that structural strain in the anion is important for easing surface modification of the cathode.

25 ENERGY STORAGE↗
DOE OSTI2021

Structures of monomeric and dimeric PRC2:EZH1 reveal flexible modules involved in chromatin compaction

Polycomb repressive complex 2 (PRC2) is a histone methyltransferase critical for maintaining gene silencing during eukaryotic development. In mammals, PRC2 activity is regulated in part by the selective incorporation of one of two paralogs of the catalytic subunit, EZH1 or EZH2. Each of these enzymes has specialized biological functions that may be partially explained by differences in the multivalent interactions they mediate with chromatin. Here, we present two cryo-EM structures of PRC2:EZH1, one as a monomer and a second one as a dimer bound to a nucleosome. When bound to nucleosome substrate, the PRC2:EZH1 dimer undergoes a dramatic conformational change. We demonstrate that mutation of a divergent EZH1/2 loop abrogates the nucleosome-binding and methyltransferase activities of PRC2:EZH1. Finally, we show that PRC2:EZH1 dimers are more effective than monomers at promoting chromatin compaction, and the divergent EZH1/2 loop is essential for this function, thereby tying together the methyltransferase, nucleosome-binding, and chromatin-compaction activities of PRC2:EZH1. We speculate that the conformational flexibility and the ability to dimerize enable PRC2 to act on the varied chromatin substrates it encounters in the cell.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Modulation of CO 2 adsorption in novel pillar-layered MOFs based on carboxylate–pyrazole flexible linker

Metal–organic frameworks (MOFs) have attracted significant attention as sorbents due to their high surface area, tunable pore volume and pore size, coordinatively unsaturated metal sites, and ability to install desired functional groups by post-synthetic modification. Herein, we report three new MOFs with pillar–paddlewheel structures that have been synthesized solvothermally from the mixture of the carboxylate–pyrazole flexible linker (H 2 L), 4,4-bipyridine (BPY)/triethylenediamine (DABCO), and Zn(II)/Cu(II) ions. The MOFs obtained, namely [Zn II (L)BPY], [Cu II (L)BPY], and [Cu II (L)DABCO], exhibit two-fold interpenetration and dinuclear paddle–wheel nodes. The Zn(II)/Cu(II) cations are coordinated by two equatorial L linkers that result in two-dimensional sheets which in turn are pillared by BPY or DABCO in the perpendicular direction to obtain a neutral three-dimensional framework that shows one-dimensional square channels. The three pillar-layered MOFs were characterized as microporous materials showing high crystalline stability after activation at 120 °C and CO 2 adsorption. All MOFs contain uncoordinated Lewis basic pyrazole nitrogen atoms in the framework which have an affinity toward CO 2 and hence could potentially serve as CO 2 adsorption material. The CO 2 uptake capacity was initially enhanced by replacing Zn with Cu and then replacing the pillar, going from BPY to DABCO. Overall, all the MOFs exhibit low isosteric heat (Q st ) of adsorption which signifies an advantage due to the energy required for the adsorption and regeneration processes.

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

Role of resistivity and viscosity in the excitation of stable m = 0 modes during the RFP sawtooth crash

Visco-resistive magnetohydrodynamic simulations are used herein to investigate the role of resistivity and viscosity in the reversed field pinch sawtooth crash. Specifically, we examine the temporal behavior of the linearly stable ($m, n$) = (0, 1) mode. Both volume-averaged dissipation and dissipation levels in the region near the $m$ = 0 resonance are found to influence characteristic time scales. Increasing resistivity causes the mode rise time, fall time, and total crash duration to decrease, while increasing viscosity has the opposite effect. Examination of energy flow during the sawtooth crash reveals that despite the linear stability of the (0, 1) mode, it receives most of its energy from the mean current profile during the crash rather than from nonlinear interactions with other modes. Resistivity and viscosity do not impact mode behavior directly through dissipative energy loss but rather through modification of the large scale current profile evolution and radial structure of the mode. Computational results are compared to experimental data from the Madison Symmetric Torus and found to largely agree when resistivity and viscosity are similar.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗