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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 919 records · Page 51
All sourcesNASA NTRSDOE OSTI
NASA NTRS1988

An improved version of NCOREL: A computer program for 3-D nonlinear supersonic potential flow computations

A computer code called NCOREL (for Nonconical Relaxation) has been developed to solve for supersonic full potential flows over complex geometries. The method first solves for the conical at the apex and then marches downstream in a spherical coordinate system. Implicit relaxation techniques are used to numerically solve the full potential equation at each subsequent crossflow plane. Many improvements have been made to the original code including more reliable numerics for computing wing-body flows with multiple embedded shocks, inlet flow through simulation, wake model and entropy corrections. Line relaxation or approximate factorization schemes are optionally available. Improved internal grid generation using analytic conformal mappings, supported by a simple geometric Harris wave drag input that was originally developed for panel methods and internal geometry package are some of the new features.

Siclari, Michael J.↗
NASA NTRS1989

The formation and study of titanium, zirconium, and hafnium complexes

Research involves the preparation and characterization of a series of Ti, Zr, Hf, TiO, and HfO complexes using the poly(pyrazole) borates as ligands. The study will provide increased understanding of the decomposition of these coordination compounds which may lead to the production of molecular oxygen on the Moon from lunar materials such as ilmenite and rutile. The model compounds are investigated under reducing conditions of molecular hydrogen by use of a high temperature/pressure stainless steel autoclave reactor and by thermogravimetric analysis.

Wilson, Bobby↗
NASA NTRS2010

Serious Games that Improve Performance

Serious games can help people function more effectively in complex settings, facilitate their role as team members, and provide insight into their team's mission. In such games, coordination and cooperation among team members are foundational to the mission's success and provide a preview of what individuals and the team as a whole could choose to do in a real scenario. Serious games often model events requiring life-or-death choices, such as civilian rescue during chemical warfare. How the players communicate and what actions they take can determine the number of lives lost or saved. However, merely playing a game is not enough to realize its most practical value, which is in learning what actions and communication methods are closest to what the mission requires. Teams often play serious games in isolation, so when the game is complete, an analytical stage is needed to extract the strategies used and examine each strategy's success relative to the others chosen. Recognizing the importance of this next stage, Noblis has been developing Game Analysis, software that parses individual game play into meaningful units and generates a strategic analysis. Trainers create a custom game-specific grammar that reflects the objects and range of actions allowable in a particular game, which Game Analysis then uses to parse the data and generate a practical analysis. Trainers have then enough information to represent strategies in tools, such as Gantt and heat map charts. First-responder trainees in North Carolina have already partnered Hot-Zone and Game Analysis with great success.

McGowan, Clement, III↗
NASA NTRS2020

A Concept for the Deployment of a Large Lunar Crater Radio Telescope Using Teams of Tethered Robots

Kilometer-scale craters on the far side of the Moon have unique potential as future locations for large radio telescopes, which can observe the universe at wavelengths and frequencies (> 10 m, < 30 MHz) not possible with conventional Earth or orbital-based approaches. Distinct advantages of building a Lunar Crater Radio Telescope (LCRT) on the far side include i) isolation from radio noise due to the Earth’s ionosphere, orbiting satellites, and the Sun, ii) days of uninterrupted dark/cold sky viewing during lunar night, and iii) terrain geometry naturally suited for constructing the largest mesh antenna structure in the Solar System. A key challenge to constructing LCRT on the Moon is related to the complexity of deploying a 1-km diameter antenna and hanging receiver within a lunar crater whose diameter, depth, and slope are 3-5 km, 1 km, and ~30 degrees respectively. In this paper, we first evaluate the trade space for deploying a large, complex structure within a crater, and then provide a more detailed concept evaluation of our favored approach, which employs coordinated teams of tethered rovers to extract and suspend a folded antenna from a lander at the base of a crater. NASA’s Jet Propulsion Laboratory in collaboration with California Institute of Technology (Caltech) have developed a novel robotic system for accessing extremely steep terrains; the Axel rover is a two-wheeled rugged terrain vehicle that is supported by an electro-mechanical tether that provides power, data, and tensile support from a top-side anchor location. Recently, a pair of Axel robots have been used in a DuAxel configuration that allows for four-wheel driving and repeated passive anchoring at different locations. The DuAxel system has unique advantages for deploying an LCRT antenna, including the ability to deploy from a lander near a crater, drive a distance to the crater rim to deploy an Axel, and later, retract the deployed Axel in order to sequentially lift up sections of the antenna. Our proposed concept involves delivering a packaged antenna and receiver to the bottom-center of a crater floor on a lander, then later sending a team of multiple DuAxel rovers to retrieve guide wires from the lander, which are pulled to the top of the crater. We explore this concept in detail and provide some initial quantitative analysis to demonstrate the feasibility of our system with respect to the spatial and mass properties of the antenna as juxtaposed to DuAxel capabilities. Finally, we outline next steps towards validating our concept on the way to a future lunar deployment opportunity.

Hallinan, Greg↗
DOE OSTI2023

Tetracopper σ‐Bound μ ‐Acetylide and ‐Diyne Units Stabilized by a Naphthyridine‐based Dinucleating Ligand

Abstract Reactions of a dicopper(I) tert ‐butoxide complex with alkynes possessing boryl or silyl capping groups resulted in formation of unprecedented tetracopper(I) μ ‐acetylide/diyne complexes that were characterized by NMR and UV/Vis spectroscopy, mass spectrometry and single‐crystal X‐ray diffraction. These compounds possess an unusual μ 4 ‐ η 1 : η 1 : η 1 : η 1 coordination mode for the bridging organic fragment, enforced by the rigid and dinucleating nature of the ligand utilized. Thus, the central π system remains unperturbed and accessible for subsequent reactivity and modification. This has been corroborated by addition of a fifth copper atom, giving rise to a pentacopper acetylide complex. This work may provide a new approach by which metal‐metal cooperativity can be exploited in the transformation of acetylide and diyne groups to a variety of substrates, or as a starting point for the controlled synthesis of copper(I) alkyne‐containing clusters.

Ríos, Pablo↗
DOE OSTI2023

Tetracopper σ‐Bound μ ‐Acetylide and ‐Diyne Units Stabilized by a Naphthyridine‐based Dinucleating Ligand

Abstract Reactions of a dicopper(I) tert ‐butoxide complex with alkynes possessing boryl or silyl capping groups resulted in formation of unprecedented tetracopper(I) μ ‐acetylide/diyne complexes that were characterized by NMR and UV/Vis spectroscopy, mass spectrometry and single‐crystal X‐ray diffraction. These compounds possess an unusual μ 4 ‐ η 1 : η 1 : η 1 : η 1 coordination mode for the bridging organic fragment, enforced by the rigid and dinucleating nature of the ligand utilized. Thus, the central π system remains unperturbed and accessible for subsequent reactivity and modification. This has been corroborated by addition of a fifth copper atom, giving rise to a pentacopper acetylide complex. This work may provide a new approach by which metal‐metal cooperativity can be exploited in the transformation of acetylide and diyne groups to a variety of substrates, or as a starting point for the controlled synthesis of copper(I) alkyne‐containing clusters.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Restoring Distribution System Under Renewable Uncertainty Using Reinforcement Learning

Distributed energy resources (DERs) in distribution systems, including renewable generation, micro-turbine, and energy storage, can be used to restore critical loads following extreme events to increase grid resiliency. However, properly coordinating multiple DERs in the system for multi-step restoration process under renewable uncertainty and fuel availability is a complicated sequential optimal control problem. Due to its capability to handle system non-linearity and uncertainty, reinforcement learning (RL) stands out as a potentially powerful candidate in solving complex sequential control problems. Moreover, the offline training of RL provides excellent action readiness during online operation, making it suitable to problems such as load restoration, where in-time, correct and coordinated actions are needed. In this study, a distribution system prioritized load restoration based on a simplified single-bus system is studied: with imperfect renewable generation forecast, the performance of an RL controller is compared with that of a deterministic model predictive control (MPC). Our experiment results show that the RL controller is able to learn from experience, adapt to the imperfect forecast information and provide a more reliable restoration process when compared with the baseline controller.

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2020

Restoring Distribution System Under Renewable Uncertainty Using Reinforcement Learning: Preprint

Distributed energy resources (DER) in distribution systems, including renewable generation, micro-turbine, and energy storage, can be used to restore critical loads following extreme events to increase grid resiliency. However, properly coordinating multiple DERs in the system for multi-step restoration process under renewable uncertainty and fuel availability is a complicated sequential optimal control problem. Due to its capability to handle system non-linearity and uncertainty, reinforcement learning (RL) stands out as a potentially powerful candidate in solving complex sequential control problems. Moreover, the offline training of RL provides excellent action readiness during online operation, making it suitable to problems such as load restoration, where in-time, correct and coordinated actions are needed. In this study, a distribution system prioritized load restoration based on a simplified single-bus system is studied: with imperfect renewable generation forecast, the performance of an RL controller is compared with that of a deterministic model predictive control (MPC). Our experiment results show that the RL controller is able to learn from experience, adapt to the imperfect forecast information and provide a more reliable restoration process when compared with the baseline MPC controller.

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2021

Restoring Distribution System Under Renewable Uncertainty Using Reinforcement Learning

Distributed energy resources (DER) in distribution systems, including renewable generation, micro-turbine, and energy storage, can be used to restore critical loads following extreme events to increase grid resiliency. However, properly coordinating multiple DERs in the system for multi-step restoration process under renewable uncertainty and fuel availability is a complicated sequential optimal control problem. Due to its capability to handle system non-linearity and uncertainty, reinforcement learning (RL) stands out as a potentially powerful candidate in solving complex sequential control problems. Moreover, the offline training of RL provides excellent action readiness during online operation, making it suitable to problems such as load restoration, where in-time, correct and coordinated actions are needed. In this study, a distribution system prioritized load restoration based on a simplified single-bus system is studied: with imperfect renewable generation forecast, the performance of an RL controller is compared with that of a deterministic model predictive control (MPC). Our experiment results show that the RL controller is able to learn from experience, adapt to the imperfect forecast information and provide a more reliable restoration process when compared with the baseline MPC controller.

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2021

CryoEM reveals the stochastic nature of individual ATP binding events in a group II chaperonin

Chaperonins are homo- or hetero-oligomeric complexes that use ATP binding and hydrolysis to facilitate protein folding. ATP hydrolysis exhibits both positive and negative cooperativity. The mechanism by which chaperonins coordinate ATP utilization in their multiple subunits remains unclear. Here we use cryoEM to study ATP binding in the homo-oligomeric archaeal chaperonin from Methanococcus maripaludis (MmCpn), consisting of two stacked rings composed of eight identical subunits each. Using a series of image classification steps, we obtained different structural snapshots of individual chaperonins undergoing the nucleotide binding process. We identified nucleotide-bound and free states of individual subunits in each chaperonin, allowing us to determine the ATP occupancy state of each MmCpn particle. We observe distinctive tertiary and quaternary structures reflecting variations in nucleotide occupancy and subunit conformations in each chaperonin complex. Detailed analysis of the nucleotide distribution in each MmCpn complex indicates that individual ATP binding events occur in a statistically random manner for MmCpn, both within and across the rings. Our findings illustrate the power of cryoEM to characterize a biochemical property of multi-subunit ligand binding cooperativity at the individual particle level.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Planar, curved and twisted molecular nanographenes: Reduction-induced alkali metal coordination

Planar and curved polycyclic aromatic hydrocarbons (PAHs) attract significant attention as molecular models of fullerenes, carbon nanotubes, and graphene, thus stimulating broad investigation of chemical reactivity and materials applications of designed nanocarbon π-systems. Non-planar molecular nanographenes (NGs) recently emerge as advanced anode materials in energy storage, showing high reduction limits and enhanced alkali metal intercalation levels. However, the lack of direct structure–property correlations in such complex hybrid systems impedes their further development and utilization. With a focus on alkali-metal-induced reduction of selected PAHs, we herein review original metal binding and intercalation trends, site specific coordination, and distinct carbon framework responses to stepwise electron uptake. Small planar graphene fragments, like triphenylene and coronene, are compared to π-expanded hexabenzocoronenes, followed by the discussion of bowl-shaped corannulene, sumanene and other carbon bowls, as well as bent, warped, and twisted molecular nanographenes. The effect of size, symmetry, and framework topology along with the structural deformation of carbon backbones upon reduction are analyzed, using recent crystallographic examples of alkali-metal intercalated products. In conclusion, the revealed insights into the structures, binding, and metal intercalation in molecular nanographenes should stimulate their future applications as new functional materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Atomically Precise Crystalline Materials Based on Kinetically Inert Metal Ions via Reticular Mechanopolymerization

Abstract Atomistic control of the coordination environment of lattice ions and the distribution of metal sites within crystalline mixed‐metal coordination polymers remain significant synthetic challenges. Herein is reported the mechanochemical synthesis of a reticular family of crystalline heterobimetallic metal–organic frameworks (MOFs) is now achieved by polymerization of molecular Ru 2 [II,III] complexes, featuring unprotected carboxylic acid substituents, with Cu(OAc) 2 . The resulting crystalline heterobimetallic MOFs are solid solutions of Ru 2 and Cu 2 sites housed within [M 3 L 2 ] phases. The developed mechanochemical strategy is modular and allows for systematic control of the primary coordination sphere of the Ru 2 sites within an isoreticular family of materials. This strategy is anticipated to provide a rational approach to atomically precise mixed‐metal materials.

Gao, Wen‐Yang↗
NASA NTRSDate not supplied

The Search for Chiral Asymmetry as a Potential Biosignature in Samples from Mars

The search for evidence of extraterrestrial life in our solar system has been guided by our under-standing of terrestrial biology and its associated biosignatures. The observed homochirality in all life on Earth, that is, the predominance of “left-handed” or L-amino acids and “right-handed” or D-sugars, is a unique property of life that is crucial for molecular recognition, enzymatic function, information storage and structure, and is thought to be a prerequisite for the origin or early evolution of life. Therefore, the detection of L- or D-excesses of chiral amino acids or sugars could be a powerful indicator of extant or extinct life on Mars or other habitable environments in our solar system. However, studies of primitive meteorites have revealed that they contain extraterrestrial amino acids and sugar acids with large enantiomeric excesses (60% and higher) that resulted from non-biological processes [1], complicating the use of chiral asymmetry by itself as a definitive biosignature. The exploration of habitable environments on Mars, including an assessment of the preservation potential for complex organics of either abiotic or biological origin, is an objective of both current and future Mars missions. Now with the unambiguous detection of indigenous organic matter in sedimentary rocks by the Sample Analysis at Mars (SAM) instrument suite on Mars [2-5], NASA’s Curiosity rover has found evidence of the preservation of potential chemical biosignatures in the martian near surface. Although amino acids have not yet been identified by in situ measurements on Mars [5], indigenous achiral amino acids have been identified in one martian meteorite [6]. It is expected that amino acid racemization would be very slow and any chiral or isotopic signatures from an extinct martian biota could be preserved for billions of years, given the extremely cold and dry surface conditions [7]. The ESA/Roscosmos ExoMars mission scheduled for launch next year includes the Rosalind Franklin rover designed to acquire samples from a depth of ~2 m and deliver them to a suite of instruments, including the Mars Organic Molecule Analyzer (MOMA). The MOMA instrument contains a wet chemistry experiment designed specifically for the detection of amino acids and measurement of their enantiomeric compositions [8]. The complexity and limited duration of spaceflight operations, and the known analytical challenges associated with in situ extraction and characterization of trace reduced organic com-pounds in ancient rocks, make it challenging to determine the origins of martian organic matter found to date. Coordinated state-of-the-art laboratory measurements of returned samples from Mars that include spatially resolved chemical, mineralogical, bulk and molecule-specific isotopic, and enantiomeric measurements will be required to firmly establish whether the complex organic matter detected on Mars derives from bio-tic or abiotic processes. Ultimately, Mars Sample Return of rock cores collected by NASA’s Perseverance rover may be our best chance of identifying chemical biosignatures, including any chiral amino acid asymmetry resulting from a past or present martian biota, if one ever existed on Mars. Here we review our current knowledge of the distributions, and enantiomeric and isotopic com-positions of amino acids found in meteorites compared to terrestrial biochemistry. We also propose a set of measurement criteria that should be used to help establish the sources of any amino acids detected in samples returned from Mars using state-of-the-art gas and liquid chromatography mass spectrometry techniques [1].

D P Glavin↗
DOE OSTI2025

Cryo-EM captures the coordination of asymmetric electron transfer through a di-copper site in DPOR

Enzymes that catalyze long-range electron transfer (ET) reactions often function as higher order complexes that possess two structurally symmetrical halves. The functional advantages for such an architecture remain a mystery. Using cryoelectron microscopy we capture snapshots of the nitrogenase-like dark-operative protochlorophyllide oxidoreductase (DPOR) during substrate binding and turnover. DPOR catalyzes reduction of the C17 = C18 double bond in protochlorophyllide during the dark chlorophyll biosynthetic pathway. DPOR is composed of electron donor (L-protein) and acceptor (NB-protein) component proteins that transiently form a complex in the presence of ATP to facilitate ET. NB-protein is an α 2 β 2 heterotetramer with two structurally identical halves. However, our structures reveal that NB-protein becomes functionally asymmetric upon substrate binding. Asymmetry results in allosteric inhibition of L-protein engagement and ET in one half. Residues that form a conduit for ET are aligned in one half while misaligned in the other. An ATP hydrolysis-coupled conformational switch is triggered once ET is accomplished in one half. These structural changes are then relayed to the other half through a di-nuclear copper center at the tetrameric interface of the NB-protein and leads to activation of ET and substrate reduction. These findings provide a mechanistic blueprint for regulation of long-range electron transfer reactions.

Computational biophysics↗
NASA NTRSDate not supplied

The Search for Chiral Asymmetry as a Potential Biosignature in Samples from Mars

The search for evidence of extraterrestrial life in our solar system is currently guided by our understanding of terrestrial biology and its associated biosignatures. The observed homochirality in all life on Earth, that is, the predominance of “left-handed” or L-amino acids and “right-handed” or D-sugars, is a unique property of life that is crucial for molecular recognition, enzymatic function, information storage and structure and is thought to be a prerequisite for the origin or early evolution of life. Therefore, the detection of L- or D-enantiomeric excesses of chiral amino acids and sugars could be a powerful indicator of extant or extinct life on Mars or other habitable environments in our solar system. The exploration of habitable environments on Mars, including an assessment of the preservation potential for complex organics of either abiotic or biological origin, remains a key goal of both current and future Mars missions. Now with the unambiguous detection of indigenous organic matter in sedimentary rocks on Mars [1-3], NASA’s Curiosity rover has significantly advanced our understanding of the preservation of potential chemical biosignatures in the martian near surface. Although amino acids have not yet been identified by in situ measurements on Mars, if they were present, it is expected that amino acid hydrolysis and racemization would be very slow and any chiral or isotopic signatures from an extinct martian biota could be preserved for billions of years, given the extremely cold and dry surface conditions [4]. One of ESA’s Rosalind Franklin rover payload instruments called the Mars Organic Molecule Analyzer (MOMA) includes a wet chemistry package capable of measuring the enantiomeric ratios of any chiral amino acids present at part-per-million concentrations or higher [5]. The complexity and limited duration of spaceflight operations and the known analytical challenges associated with in situ extraction and characterization of trace reduced organic compounds in ancient rocks make it challenging to determine the origins of martian organic matter found to date. Coordinated state-of-the-art laboratory measurements of returned samples from Mars that include spatially resolved chemical, mineralogical, and isotopic studies and molecule-specific isotopic and enantiomeric measurements will be required to firmly establish whether the complex organic matter detected on Mars comes from biotic or abiotic sources. Ultimately, sample return may be our best chance of identifying chemical biosignatures from a past or present martian biota, if one ever existed on Mars. NASA’s Perseverance rover will collect dozens of surface sample cores for possible future return to Earth by NASA and ESA. Here we review our current knowledge of the distributions and enantiomeric and isotopic compositions of non-biological amino acids found in meteorites compared to terrestrial biochemistry and propose a set of measurement criteria that should be used to help establish the origin of any chiral asymmetry detected in samples from Mars [6].

Daniel P Glavin↗
DOE OSTI2022

Hydrazine Energy Storage: Displacing N 2 H 4 from the Metal Coordination Sphere

Hydrogen carriers, such as hydrazine (N 2 H 4 ), may facilitate long duration energy storage, a vital component for resilient grids by enabling more renewable energy generation. Lanthanide coordination chemistry with N 2 H 4 as well as efforts to displace N 2 H 4 from the metal coordination sphere to develop an efficient catalytic production cycle were detailed. Modeling the equilibrium of different ligand coordination, it was predicted that strong sigma donor molecules would be required to displace N 2 H 4 . Monitoring competition experiments with nuclear magnetic resonance confirmed that trimethyl phosphine oxide, dimethylformamide, and dimethyl sulfoxide displaced N 2 H 4 in large or small lanthanide complexes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Spin-orbital correlations from complex orbital order in MgV 2⁢ O 4

MgV 2 ⁢O 4 is a spinel based on magnetic V 3+ ions, which host both spin (𝑆 = 1) and orbital (𝑙 eff = 1) moments. Owing to the underlying pyrochlore coordination of the magnetic sites, the spins in MgV 2 ⁢O 4 only antiferromagnetically order once the frustrating interactions imposed by the 𝐹⁡𝑑⁢$\overline{3}$⁢𝑚 lattice are broken through an orbitally-driven structural distortion at T 𝑆 ≃ ⁢60 K. Consequently, a Néel transition occurs at T 𝑁 ≃ ⁢40 K. Low-temperature spatial ordering of the electronic orbitals is fundamental to both the structural and magnetic properties; however, considerable discussion on whether it can be described by complex or real orbital ordering is ambiguous. We apply neutron spectroscopy to resolve the nature of the orbital ground state and characterize hysteretic spin-orbital correlations using x-ray and neutron diffraction. Neutron spectroscopy finds multiple excitation bands and we parametrize these in terms of a multilevel (or excitonic) theory based on the orbitally degenerate ground state. Meaningful for the orbital ground state, we report an “optical-like” mode at high energies that we attribute to a crystal-field-like excitation from the spin-orbital 𝑗 eff = 2 ground-state manifold to an excited 𝑗 eff =1 energy level. We parametrize the magnetic excitations in terms of a Hamiltonian with spin-orbit coupling and local crystalline electric field distortions resulting from deviations from perfect octahedra surrounding the V 3+ ions. We suggest that this provides compelling evidence for complex orbital order in MgV 2⁢ O 4 . We then apply the consequences of this model to understand hysteretic effects in the magnetic diffuse scattering where we propose that MgV 2⁢ O 4 displays a high-temperature orbital memory of the low-temperature spin order.

Frustrated magnetism↗