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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Spin–orbit coupling of electrons on separate lanthanide atoms of Pr 2 O 2 and its singly charged cation

Although it plays a critical role in the photophysics and catalysis of lanthanides, spin–orbit coupling of electrons on individual lanthanide atoms in small clusters is not well understood. The major objective of this work is to probe such coupling of the praseodymium (Pr) 4f and 6s electrons in Pr 2 O 2 and Pr 2 O 2 +. The approach combines mass-analyzed threshold ionization spectroscopy and spin–orbit multiconfiguration second-order quasi-degenerate perturbation theory. The energies of six ionization transitions are precisely measured; the adiabatic ionization energy of the neutral cluster is 38 045 (5) cm –1 . Most of the electronic states involved in these transitions are identified as spin–orbit coupled states consisting of two or more electron spins. The electron configurations of these states are 4f 4 6s 2 for the neutral cluster and 4 f 46 s for the singly charged cation, both in planar rhombus-type structures. Finally, the spin–orbit splitting due to the coupling of the electrons on the separate Pr atoms is on the order of hundreds of wavenumbers.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Fermi-Löwdin-orbital self-interaction correction using the optimized-effective-potential method within the Krieger-Li-Iafrate approximation

Perdew-Zunger self-interaction correction (PZ-SIC) offers a route to remove self interaction errors on an orbital-by-orbital basis. A recent formulation of PZ-SIC by Pederson, Ruzsinszky and Perdew proposes restricting the unitary transformation to localized orbitals called Fermi-Löwdin orbitals. This formulation, called the FLOSIC method, simplifies PZ-SIC calculations and was implemented self-consistently using a Jacobi-like (FLOSIC-Jacobi) iteration scheme. In this work we implement the FLOSIC approach using the Krieger-Li-Iafrate (KLI) approximation to the optimized effective potential (OEP). We compare the results of present FLOSIC-KLI approach with FLOSIC-Jacobi scheme for atomic energies, atomization energies, ionization energies, barrier heights, polarizability of chains of hydrogen molecules etc. to validate the FLOSIC-KLI approach. The FLOSICKLI approach, which is within the realm of Kohn-Sham theory, predicts smaller energy gaps between frontier orbitals due to the lowering of eigenvalues of the lowest unoccupied orbitals. Results show that atomic energies, atomization energies, ionization energy as an absolute of highest occupied orbital eigenvalue, and polarizability of chains of hydrogen molecules between the two methods agree within 2%. Lastly the FLOSIC-KLI approach is used to determine the vertical ionization energies of water clusters.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2019

Spectra of Double Acceptors in Layers of Barriers and Quantum Wells of HgTe/CdHgTe Heterostructures

The states of double acceptors in HgTe/СdHgTe heterostructures containing quantum wells are theoretically investigated taking into account the substantial difference in the values of the permittivities of the barrier and quantum-well layers. The effect of such a difference and the charge induced at the heterointerfaces arising from it are described with the image-charge potential. Calculation shows a significant change in the binding energy of the acceptor centers—mercury vacancies due to the induced charge; the ionization energies of mercury vacancies are in good agreement with the position of the spectral features in the photoluminescence spectrum of the HgTe/CdHgTe heterostructures containing quantum wells.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Reinforced AEM Separators Based on Triblock Copolymers for Electrode-decoupled RFBs

Washington University in St. Louis (WUSTL), in collaboration with The University of Texas at San Antonio (UTSA) and Giner Inc. developed highly selective anion exchange membranes (AEMs) and a novel electrode-decoupled redox flow battery (RFB) for grid scale energy storage as part of the ARPA-E IONICS program (with connections to the DAYS program in the later part of the project). RFBs exhibit the crucial characteristic of system-level decoupled scaling of energy and power which makes them cost effective for the multi-GWh scales envisioned for grid-scale energy storage solutions. This has led to extensive (and deserved) research interest and attention. This project aimed to enhance the design space available for redox-flow batteries (RFBs) by enabling the long-term separation of disparate cationic (elemental) actives using a highly selective membrane separator, while concurrently permitting the transport of anions to balance charge. The approach proposed was to design and develop a highly selective anion-exchange membrane (AEM), which would in turn permit the design and development of electrode-decoupled RFBs. Pairs of (different element) cationic species with redox reactions exhibiting a large difference in their standard electrode potentials were identified to develop high voltage, high power RFBs while disrupting the existing paradigm of using a single element which can ionize to more than two soluble oxidation states (e.g.: Vanadium).

25 ENERGY STORAGE↗
NASA NTRS1985

Experimental performance of a microwave cavity plasma disk ion source

The detailed description and performance characteristics of a microwave ion source are presented. This ion source utilizes an internally tuned, single-mode (or selective multimode) cylindrical cavity applicator to focus and match microwave energy into a disk-shaped discharge zone. The combination of mode focus control and variable, internal cavity matching allows the efficient operation and beam extraction over a wide range of pressures, powers and gaseous inputs. Experimental measurements of ion beam current versus accelerating voltage and input microwave power in xenon and oxygen gas are presented. Ion source specific energy and mass utilization versus experimental variables are also determined. The experimental performance demonstrates the ability of this ion source to extract an ion beam with a well matched, stable, and continuous operation over a wide range of input gases, low pressures, and over input gas flow rates in excess of 100 to a few sccm. Double Langmuir probe measurements in xenon gas indicate high degrees of ionization, and electron and ion concentrations in excess of 100 critical densities in the microwave discharge zone. This ion source has many potential uses such as spacecraft electric propulsion, material ion beam processing, and neutral beam ion sources.

Root, J.↗
NASA NTRS1985

Review of recent laboratory double layer experiments

Recent laboratory measurements of double layers are reviewed. Most experiments that are considered employed triple plasma devices or Q-machines. It is shown that a variety of both one and three dimensional phenomena have been achieved. Stationary one and three dimensional structures consist of monotonic double layers, very weak, weak, strong and very strong double layers with potential steps e(phi)/T(e) equal to about 1, less than, greater than, and much greater than 10, respectively. Multiple double layers consist of structures with large potential dips on the low potential side and stairstep double layers. Two and three dimensional structures include multiple double layers, which resemble U shaped double layers, and ionization produced strong double layers. Moving double layers include ion acoustic double layers and double layers which are the result of drifting species and mismatches at plasma boundaries. It appears that double layers can be BGK solutions or related to turbulence. Double layer creation can occur in a variety of different ways. Ionization can sometimes be important and sometimes play no role at all.

Hershkowitz, N.↗
NASA NTRS1987

Past and future of radio occultation studies of planetary atmospheres

Measurements of radio waves that have propagated through planetary atmospheres have provided exploratory results on atmospheric constituents, structure, dynamics, and ionization for Venus, Mars, Titan, Jupiter, Saturn, and Uranus. Highlights of past results are reviewed in order to define and illustrate the potential of occultation and related radio studies in future planetary missions.

Eshleman, Von R.↗
NASA NTRS1990

SEPAC data analysis in support of the environmental interaction program

Injections of nonrelativistic electron beams from an isolated equipotential conductor into a uniform background of plasma and neutral gas were simulated using a two dimensional electrostatic particle code. The ionization effects of spacecraft charging are examined by including interactions of electrons with neutral gas. The simulations show that the conductor charging potential decreases with increasing neutral background density due to the production of secondary electrons near the conductor surface. In the spacecraft wake, the background electrons accelerated towards the charged space craft produced an enhancement of secondary electrons and ions. Simulations run for longer times indicate that the spacecraft potential is further reduced and short wavelength beam-plasma oscillations appear. The results are applied to explain the space craft charging potential measured during the SEPAC experiments from Spacelab 1. A second paper is presented in which a two dimensional electrostatic particle code was used to study the beam radial expansion of a nonrelativistic electron beam injected from an isolated equipotential conductor into a background plasma. The simulations indicate that the beam radius is generally proportional to the beam electron gyroradius when the conductor is charged to a large potential. The simulations also suggest that the charge buildup at the beam stagnation point causes the beam radial expansion. From a survey of the simulation results, it is found that the ratio of the beam radius to the beam electron gyroradius increases with the square root of beam density and decreases inversely with beam injection velocity. This dependence is explained in terms of the ratio of the beam electron Debye length to the ambient electron Debye length. These results are most applicable to the SEPAC electron beam injection experiments from Spacelab 1, where high charging potential was observed.

Lin, Chin S.↗
NASA NTRS1991

Voyager 2 electron observations in the magnetosphere of Neptune

This paper describes electron data obtained during the Neptune encounter by the Voyager 2 plasma science experiment. The densities and temperatures of low-energy (10-5950 eV) electrons and the electrostatic potential of the spacecraft near Neptune are derived. The data indicate that the escape of charged particles from Triton and the local ionization of atoms in the neutral torus originating from Triton are the major plasma sources. It is inferred that this neutral torus of hydrogen atoms has a density of about 300/cu cm and an inner boundary at 8 R(N). The data near Neptune exhibit signatures suggesting that both precipitation into Neptune's atmosphere and ring absorption are important plasma loss mechanisms. Plasma transport in the magnetosphere appears to be very fast; the diffusion coefficient is 1 x 10 exp -7 L exp 3 R(N) exp 2/sec.

Zhang, Ming↗
NASA NTRS1995

Supersonic solutions of the solar-wind equations

We re-examine the inviscid solar-wind equations with heat conduction from below, and establish a fundamentally new approach for finding stellar solutions. Although the problem is fourth order, only two independent integration constants can be assigned, since two boundary conditions that are required to specify well-behaved supersonic solutions determine the values of the other two constants. The solar-wind-model of Noble and Scarf are essentially accurate for practical purposes, but in a fundamental sense they are not self-consistent. At the supersonic level, the ratio of thermal energy to gravitational potential, (kTr/GMm)(sub s), must lie in a narrow range, between 0.4375 and about 0.40, to permit well-behaved solutions for ionized hydrogen. For a supersonic solution this ratio uniquely determines the constants A and epsilon, which in turn govern not only the escape flux and the energy flux per particle but also T'(lambda approaches 0), the temperature gradient at infinity. It is very difficult to find solutions by trial and error, without employing T'(0) as a guide to the iteration of A and epsilon, because not only must (kTr/GMm)(sub s) be chosen within the acceptable range but then either A or epsilon must be guessed with phenomenal accuracy. Otherwise the numerical integration of temperature and expansion velocity do not yield acceptable values at infinity.

Chamberlain, Joseph W.↗
NASA NTRS2019

Methylation Pattern Detection in the Genome of Bacillus Pumilus Strain SAFR-032

Bacillus pumilus SAFR-032, an endospore-forming bacterial strain that was isolated from a spacecraft assembly facility (SAFR), was investigated to determine its methylation pattern (methylome) across the genome in comparison to the previously sequenced reference genome. In addition, a version of SAFR-032 that was flown as spores for 18 months on the International Space Station (ISS) was also investigated for possible genomic changes due to long-duration ISS-flight and to determine if methylation patterns may have changed. Both the genomics and methylomics were conducted using a Nanopore MinION sequencing device. In addition to the omics investigation, the two SAFR-032 strains, ISS flown and non-ISS flown, were compared phenotypically in chamber experiments testing individual environmental insults: ionizing radiation, UV exposure, and cold desiccation (i.e. freeze drying). Results from this study inform on Planetary Protection concerns and will reveal potential DNA damage associated with long-term spaceflight and how such damage may influence survivors after being transported to an extraterrestrial environment, such as Mars.

Serda, Bianca M.↗
DOE OSTI2013

A metabolomics and mouse models approach to study inflammatory and immune responses to radiation

The three-year project entitled "A Metabolomics and Mouse Models Approach to Study Inflammatory and Immune Responses to Radiation" was initiated in September 2009. The overall objectives of this project were to investigate the acute and persistent effects of low dose radiation on T cell lymphocyte function and physiology, as well the contributions of these cells to radiation-induced inflammatory responses. Inflammation after ionizing radiation (IR), even at low doses, may impact a variety of disease processes, including infectious disease, cardiovascular disease, cancer, and other potentially inflammatory disorders. There were three overall specific aims: 1. To investigate acute and persistent effects of low dose radiation on T cell subsets and function; 2. A genetic approach with mouse models to investigate p38 MAPK pathways that are involved in radiation-induced inflammatory signaling; 3. To investigate the effect of radiation quality on the inflammatory response. We have completed the work proposed in these aims.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2025

VUV Photoionization Dynamics and Reactivity of Heterogeneous Water Clusters

This feature focuses on bridging isolated water and bulk water studies. It assembles experiments and theory on water clusters, mainly probed by vacuum ultraviolet (VUV) radiation, and summarizes what the effects are of intermolecular interactions on both the spectroscopy and the VUV-induced processes in water. In particular, it highlights studies of heterogeneous water clusters─those incorporating other molecular species such as naphthalene, methane, formic acid, and glycerol─which serve as model systems to investigate the fundamental roles of water in hydrogen bonding networks, proton transfer, and astrochemical processes. These mixed clusters provide a platform to revisit the stability of protonated water clusters and compile observations of ionization-induced structural rearrangements and fragmentation, especially in systems involving hydroxyl-rich cosolvents. This feature then explores energy transfer mechanisms in molecular clusters, following VUV photoexcitation. It concludes with potential future directions. First, we investigate excited-state dynamics in molecular clusters through direct probing, complementing the synchrotron studies discussed here. Second, exploring gas-phase molecule evaporation from confined spaces and interfaces using advanced spectroscopic techniques sheds light on these ubiquitous, yet currently debated, molecular processes.

Cluster chemistry↗
DOE OSTI2015

Suppression of autophagy augments the radiosensitizing effects of STAT3 inhibition on human glioma cells

Radiotherapy is an essential component of the standard therapy for newly diagnosed glioblastoma. To increase the radiosensitivity of glioma cells is a feasible solution to improve the therapeutic effects. It has been suggested that inhibition of signal transducer and activator of transcription 3 (STAT3) can radiosensitize glioma cells, probably via the activation of mitochondrial apoptotic pathway. In this study, human malignant glioma cells, U251 and A172, were treated with an STAT3 inhibitor, WP1066, or a short hairpin RNA plasmid targeting STAT3 to suppress the activation of STAT3 signaling. The radiosensitizing effects of STAT3 inhibition were confirmed in glioma cells. Intriguingly, combination of ionizing radiation exposure and STAT3 inhibition triggered a pronounced increase of autophagy flux. To explore the role of autophagy, glioma cells were treated with 3-methyladenine or siRNA for autophagy-related gene 5, and it was demonstrated that inhibition of autophagy further strengthened the radiosensitizing effects of STAT3 inhibition. Accordingly, more apoptotic cells were induced by the dual inhibition of autophagy and STAT3 signaling. In conclusion, our data revealed a protective role of autophagy in the radiosensitizing effects of STAT3 inhibition, and inhibition of both autophagy and STAT3 might be a potential therapeutic strategy to increase the radiosensitivity of glioma cells. - Highlights: • Inactivation of STAT3 signaling radiosensitizes malignant glioma cells. • STAT3 inhibition triggers a significant increase of autophagy flux induced by ionizing radiation in glioma cells. • Suppression of autophagy further strengthens the radiosensitizing effects of STAT3 inhibition in glioma cells. • Dual inhibition of autophagy and STAT3 induce massive apoptotic cells upon exposure to ionizing radiation.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2015

Stigmatellin Probes the Electrostatic Potential in the QB Site of the Photosynthetic Reaction Center

The electrostatic potential in the secondary quinone (QB) binding site of the reaction center (RC) of the photosynthetic bacterium Rhodobacter sphaeroides determines the rate and free energy change (driving force) of electron transfer to QB. It is controlled by the ionization states of residues in a strongly interacting cluster around the QB site. Reduction of the QB induces change of the ionization states of residues and binding of protons from the bulk. Stigmatellin, an inhibitor of the mitochondrial and photosynthetic respiratory chain, has been proven to be a unique voltage probe of the QB binding pocket. It binds to the QB site with high affinity, and the pK value of its phenolic group monitors the local electrostatic potential with high sensitivity. Investigations with different types of detergent as a model system of isolated RC revealed that the pK of stigmatellin was controlled overwhelmingly by electrostatic and slightly by hydrophobic interactions. Measurements showed a high pK value (>11) of stigmatellin in the QB pocket of the dark-state wild-type RC, indicating substantial negative potential. When the local electrostatics of the QB site was modulated by a single mutation, L213Asp/Ala, or double mutations, L213Asp-L212Glu/Ala-Ala (AA), the pK of stigmatellin dropped to 7.5 and 7.4, respectively, which corresponds to a >210 mV increase in the electrostatic potential relative to the wild-type RC. This significant pK drop (DpK > 3.5) decreased dramatically to (DpK > 0.75) in the RC of the compensatory mutant (AAþM44Asn/AAþM44Asp). Our results indicate that the L213Asp is the most important actor in the control of the electrostatic potential in the QB site of the dark-state wild-type RC, in good accordance with conclusions of former studies using theoretical calculations or light-induced charge recombination assay.

Gerencsér, László↗
NASA NTRS2015

Proof-of-Concept Experiments on a Gallium-Based Ignitron for Pulsed Power Applications

Ignitrons are electrical switching devices that operate at switching times that are on the order of microseconds, can conduct high currents of thousands of amps, and are capable of holding off tens of thousands of volts between pulses. They consist of a liquid metal pool within an evacuated tube that serves both the cathode and the source of atoms and electrons for an arc discharge. Facing the liquid metal pool is an anode suspended above the cathode, with a smaller ignitor electrode tip located just above the surface of the cathode. The ignitron can be charged to significant voltages, with a potential difference of thousands of volts between anode and cathode. When an ignition pulse is delivered from the ignitor electrode to the cathode, a small amount of the liquid metal is vaporized and subsequently ionized, with the high voltage between the anode and cathode causing the gas to bridge the gap between the two electrodes. The electrons and ions move rapidly towards the anode and cathode, respectively, with the ions liberating still more atoms from the liquid metal cathode surface as a high-current plasma arc discharge is rapidly established. This arc continues in a self-sustaining fashion until the potential difference between the anode and cathode drops below some critical value. Ignitrons have been used in a variety of pulsed power applications, including the railroad industry, industrial chemical processing, and high-power arc welding. In addition, they might prove useful in terrestrial power grid applications, serving as high-current fault switches, quickly shunting dangerous high-current or high-voltage spikes safely to ground. The motivation for this work stemmed from the fact that high-power, high-reliability, pulsed power devices like the ignitron have been used for ground testing in-space pulsed electric thruster technologies, and the continued use of ignitrons could prove advantageous to the future development and testing of such thrusters. Previous ignitron designs have used mercury as the liquid metal cathode, owing to its presence as a liquid at room temperatures and a vapor pressure of 10 Pa (75 mtorr) at room temperature. While these are favorable properties, there are obvious environmental and personal safety concerns with the storage, handling, and use of mercury and its compounds. The purpose of the present work was to fabricate and test an ignitron that used as its cathode an alternate liquid metal that was safe to handle and store. To that end, an ignitron test article that used liquid gallium as the cathode material was developed and tested. Gallium is a metal that has a melting temperature of 29.76 C, which is slightly above room temperature, and a boiling point of over 2,300 C at atmospheric pressure. This property makes gallium the element with the largest relative difference between melting and boiling points. Gallium has a limited role in biology, and when ingested, it will be subsequently processed by the body and expelled rather than accumulating to toxic levels. The next section of this Technical Memorandum (TM) provides background information on the development of mercury-based ignitrons, which serves as the starting point for the development of the gallium-based variant. Afterwards, the experimental hardware and setup used in proof-of-concept testing of a basic gallium ignitron are presented. Experimental data, consisting of discharge voltage and current waveforms as well as high-speed imaging of the gallium arc discharge in the gallium ignitron test article, are presented to demonstrate the efficacy of the concept. Discussion of the data and suggestions on improvements for future iterations of the design are presented in the final two sections of this TM.

Ali, H. K.↗
DOE OSTI2019

The active site of the Mycobacterium tuberculosis branched-chain amino acid biosynthesis enzyme dihydroxyacid dehydratase contains a 2Fe–2S cluster

Iron–sulfur clusters are protein cofactors with an ancient evolutionary origin. These clusters are best known for their roles in redox proteins such as ferredoxins, but some iron–sulfur clusters have nonredox roles in the active sites of enzymes. Such clusters are often prone to oxidative degradation, making the enzymes difficult to characterize. In this study we report a structural and functional characterization of dihydroxyacid dehydratase (DHAD) from Mycobacterium tuberculosis ( Mtb ), an essential enzyme in the biosynthesis of branched-chain amino acids. Conducting this analysis under fully anaerobic conditions, we solved the DHAD crystal structure, at 1.88 Å resolution, revealing a 2Fe–2S cluster in which one iron ligand is a potentially exchangeable water molecule or hydroxide. UV and EPR spectroscopy both suggested that the substrate binds directly to the cluster or very close to it. Kinetic analysis implicated two ionizable groups in the catalytic mechanism, which we postulate to be Ser-491 and the iron-bound water/hydroxide. Site-directed mutagenesis showed that Ser-491 is essential for activity, and substrate docking indicated that this residue is perfectly placed for proton abstraction. We found that a bound Mg 2+ ion 6.5 Å from the 2Fe–2S cluster plays a key role in substrate binding. We also identified a putative entry channel that enables access to the cluster and show that Mtb -DHAD is inhibited by a recently discovered herbicide, aspterric acid, that, given the essentiality of DHAD for Mtb survival, is a potential lead compound for the design of novel anti-TB drugs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRSDate not supplied

A MULTI TARGETED DIETARY SUPPLEMENT AS A POTENTIAL COUNTERMEASURE FOR DEEP SPACE EXPLORATION

Future deep space exploration to the Moon and Mars and beyond are currently major goals of NASA. Space flight presents unique challenges to the human physiology from the combined effects of microgravity, social isolation, altered circadian rhythm and radiation. Oxidative stress has been implicated as a crucial factor in space environment induced injury. Elucidating these detrimental effects on the central nervous system and brain is a primary objective, as they may result in adverse changes in astronaut behavior, mood and performance of critical tasks. We were recently funded by HRP Human Factors Behavioral Performance (HFBP) Element to test the hypothesis that Galactic Cosmic Ray Simulation (GCRsim) Ionizing Radiation (IR), microgravity and social isolation combine synergistically to trigger an oxidative stress response that alters immune homeostasis, brain structure and function, and neurobehavioral and cognitive performance. This project will identify potential biomarkers for, and mechanisms underlying, structural and functional changes in the immune and nervous systems leading to behavioral/cognitive performance deficits, and its potential application to develop effective countermeasures to mitigate negative health effects of long duration space habitation. Countermeasures to offset neurological damaged and cognitive deficits are paramount for protecting astronauts during deep space transits, but many countermeasures have been found to be unsuitable in ground-based model studies. We have developed a multi targeted dietary supplement (MTDS) designed to simultaneously ameliorate oxidative stress, inflammatory processes, energetic shortfalls, and membrane and mitochondrial deterioration. Administration of this MTDS has improved cognition and longevity in age accelerated and normal aging mice. Specifically, the MTDS was found to prevent a decline in mitochondrial complex III activity and cell loss, as well as prevent an increase in protein carbonyls and mitochondrial 3-nitrotyrosine in the brain of these mice. Further, administration of the MTDS was also found to reduce bone marrow chromosomal aberrations, DNA damage, lymphocyte apoptosis after whole body exposure of 2 Gy γ radiation. Mice exposed to a high dose cranially (10 Gy) had decreased cognitive responses (seen as increased latency time to uncover buried food and decreased novel object recognition), increased plasma 8-OHdG levels, increased markers of cell stress in the brain, decreased hippocampal brain-derived neurotrophic factor (BDNF) protein and decreased plasma levels of cytokines, all of which were ameliorated with treatment of the MTDS. As we have shown the supplement is protective in models of cognitive damage similar space environment stressors, particularly increased oxidative stress, we propose it may be a suitable countermeasure for upcoming deep space exploration.

Stephanie Puukila↗