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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 631 records · Page 35
All sourcesNASA NTRSDOE OSTI
NASA NTRS2018

Electrohydrodynamic (EHD) Refrigerant Pump

An electrohydrodynamic (EHD) pump increases refrigerant flow rate and the resulting pressure in a vapor compression based cooling system for permitting reduced compressor sizes and power demands. The EHD pump disposes electrodes in a liquid path of the refrigerant flow, and increases fluid flow and resulting pressure by an induced liquid flow between a pair of asymmetric electrodes. Voltage applied to these electrodes results in a conduction pumping mechanism associated with heterocharge layers in the vicinity of the electrodes based on disassociation of a neutral electrolyte species in the refrigerant fluid and recombination of the generated ions. The induced flow draws the liquid due to a net fluid flow toward one of the electrodes based on the asymmetry of the electrode pair. Electrodes are disposed on an inner surface of a refrigerant vessel, in communication with an annular liquid film that forms around the inner circumference in two-phase fluid systems.

Yagoobi, Jamal S.↗
DOE OSTI2022

In crystallo observation of three metal ion promoted DNA polymerase misincorporation

Error-free replication of DNA is essential for life. Despite the proofreading capability of several polymerases, intrinsic polymerase fidelity is in general much higher than what base-pairing energies can provide. Although researchers have investigated this long-standing question with kinetics, structural determination, and computational simulations, the structural factors that dictate polymerase fidelity are not fully resolved. Time-resolved crystallography has elucidated correct nucleotide incorporation and established a three-metal-ion-dependent catalytic mechanism for polymerases. Using X-ray time-resolved crystallography, we visualize the complete DNA misincorporation process catalyzed by DNA polymerase η. The resulting molecular snapshots suggest primer 3´-OH alignment mediated by A-site metal ion binding is the key step in substrate discrimination. Moreover, we observe that C-site metal ion binding preceded the nucleotidyl transfer reaction and demonstrate that the C-site metal ion is strictly required for misincorporation. Our results highlight the essential but separate roles of the three metal ions in DNA synthesis.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Rare Earth and Transition Metal Containing Glasses

Transition metal (TM) and rare earth (RE) ions have been incorporated into many glass systems such as silicate, phosphate, and borosilicate-based oxide glasses, as well as in halide and chalcogenide glasses, that find applications ranging from optical, photonic, and magnetic devices, solid-state battery, to nuclear waste disposal. Understanding the structural role of RE and TM in these glasses can help to develop glass compositions for targeted applications with either high-optical emission efficiency, electrical conductivity, or chemical durability. In this chapter, we first provide a general introduction of the applications and structural features of RE and TM in glasses, then the critical aspects of molecular dynamics (MD) simulations of these glasses such as interatomic potentials, structural analysis tools to study RE and TM ions in glasses and their clustering behaviors, Quantitative Structure–Property Analysis (QSPR), diffusion and dynamic property calculations, and electronic structure calculations to understand electronic defects such as charge trapping and radiation effects are introduced. Three representative case studies are presented: the first one is on MD simulations of erbium- and europium-doped silica and silicate glasses, as well as cerium doped aluminophosphate glasses, that revealed the effect of glass composition on RE ion local structure and clustering behavior. Electronic structure calculations of cerium-doped glass show how the existence of multioxidation states help to mediate radiation-induced damages caused by excited electron–hole pairs was also discussed. The second one focuses on alkali vanadophosphate glasses where the existence of two vanadium oxidation states help to provide electronic conduction in the glasses while alkali ions provide ionic conduction. MD simulations were used to understand vanadium environments and other structural aspects in the phosphate glasses, as well as the ionic transport behaviors of alkali ions. The third case study is on zirconium-containing borosilicate and aluminosilicate glasses that find wide applications in nuclear waste disposal. MD simulations help to provide structural details of zirconium ions that are validated by diffraction and EXAFS spectra. The structural information was used to interpret changes of mechanical properties and chemical durability by using QSPR and other analyses-based MD-generated structure models.

Du, Jincheng↗
DOE OSTI2023

Examination of nucleon distribution with Bayesian imaging for isobar collisions

Relativistic collision of isobaric systems is found to be valuable in differentiating the nucleon distributions for nuclei with the same mass number. In recent contrast experiment of $^{96}_{44}$Ru + $^{96}_{44}$Ru versus $^{96}_{40}$Zr + $^{96}_{40}$Zr collisions at $\sqrt{s_{NN}}$ = 200 GeV, the ratios of multiplicity distribution, elliptic flow, triangular flow, and radial flow are precisely measured and found to be significantly different from unity, indicating the difference in the shapes of the isobar pair. Here, in this work, we investigate the feasibility of nuclear structure reconstruction from heavy-ion collision observables. We perform Bayesian Inference with employing the Monte-Carlo Glauber model as an estimator of the mapping from nuclear structure to the final state observables and to provide the mock data for reconstruction. By varying combination of observables included in the mock data, we find it plausible to infer Woods–Saxon parameters from the observables. We also observe that single-system multiplicity distribution for the isobar system, rather than their ratio, is crucial to simultaneously determine the nuclear structure for the isobar system.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Production of b b ¯ at forward rapidity in p + p collisions at s = 510 GeV

The cross section of bottom quark-antiquark ( b b ¯ ) production in p + p collisions at s = 510 GeV is measured with the PHENIX detector at the Relativistic Heavy Ion Collider. The results are based on the yield of high mass, like-sign muon pairs measured within the PHENIX muon arm acceptance ( 1.2 < | y | < 2.2 ). The b b ¯ signal is extracted from like-sign dimuons by utilizing the unique properties of neutral B meson oscillation. We report a differential cross section of d σ b b ¯ → μ ± μ ± / d y = 0.16 ± 0.01 ( stat ) ± 0.02 ( syst ) ± 0.02 ( global ) nb for like-sign muons in the rapidity and p T ranges 1.2 < | y | < 2.2 and p T > 1 GeV / c , and dimuon mass of 5 – 10 GeV / c 2 . The extrapolated total cross section at this energy for b b ¯ production is 13.1 ± 0.6 ( stat ) ± 1.5 ( syst ) ± 2.7 ( global ) μ b . The total cross section is compared to a perturbative quantum chromodynamics calculation and is consistent within uncertainties. The azimuthal opening angle between muon pairs from b b ¯ decays and their p T distributions are compared to distributions generated using ps pythia 6, which includes next-to-leading order processes. The azimuthal correlations and pair p T distribution are not very well described by pythia calculations, but are still consistent within uncertainties. Flavor creation and flavor excitation subprocesses are favored over gluon splitting.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1992

Plasma wave phenomena at interplanetary shocks observed by the Ulysses URAP experiment

We present Ulysses URAP observations of plasma waves at seven interplanetary shocks detected between approximately 1 and 3 AU. The URAP data allows ready correlation of wave phenomena from .1 Hz to 1 MHz. Wave phenomena observed in the shock vicinity include abrupt changes in the quasi-thermal noise continuum, Langmuir wave activity, ion acoustic noise, whistler waves and low frequency electrostatic waves. We focus on the forward/reverse shock pair of May 27, 1991 to demonstrate the characteristics of the URAP data.

Lengyel-Frey, D.↗
DOE OSTI2020

First-Principles Modeling of Sodium Ion and Water Intercalation into Titanium Disulfide Interlayers for Water Desalination

Recent experiments revealed the possibility of using titanium disulfide (TiS 2 ) as the cathode material in capacitive deionization (CDI) devices for water desalination. Although it performed stably up to 70 cycles with a salt removal capacity of 14 mg/g (corresponding to a sodium ion removal capacity of 35.8 mg/g) at high molar concentration (600 mM NaCl), the maximum capacity of TiS 2 as a CDI electrode was much lower (~70 mAh/g) than as a supercapacitor (239 mAh/g). Understanding why the ion capacities of these two configurations of the same material differ will entail elucidating detailed charge/discharge mechanisms at the atomic scale. Here, we present density functional theory simulations of sodium intercalation into TiS 2 interlayers in order to gain such understanding. We systematically investigated TiS 2 stacking patterns and ion intercalation sites, energetics of the intercalated compounds, and phase transformation during sodium intercalation. The calculated structural evolution and capacitance–voltage curve agree quite well with previous measurements. We conclude that the different maximum capacities of TiS 2 measured in aqueous and dry environments originate from weaker interlayer interactions with respect to shear strain after ~33% intercalation of Na + –H 2 O pairs, which is detrimental to the mechanical stability of TiS 2 . In conclusion, this study sheds light on the underlying mechanisms of ion intercalation into layered materials and contributes to understanding requirements for future design and optimization of CDI electrode materials for water desalination.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Decoding the Pair Distribution Function of Uranium in Molten Fluoride Salts from X-Ray Absorption Spectroscopy Data by Machine Learning

Thermal properties of actinides in molten salts are linked to the strongly disordered local environment of actinide ions. Here, we illustrate both the limitations of the commonly used fitting method for analysis of extended X-ray absorption fine structure (EXAFS) spectra in molten UF 4 and a possible solution using an "objective neural network - EXAFS" (ONNE) method. ONNE provides both extraction of the pair distribution function, as validated by its application to the EXAFS spectra calculated on molecular dynamics trajectory, and the EXAFS data reconstruction. The ONNE analysis of the molten UF4 has revealed reduction of the first nearest neighbor U-F coordination number, expansion of the U-F bond length and smaller contribution to the second shell compared to its crystalline counterpart. This method is therefore an attractive alternative to conventional EXAFS analysis and molecular dynamics simulations for studies of disordered environment of actinides in molten salts.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
NASA NTRS2017

Predicting Cell Death and Mutation Frequency for a Wide Spectrum of LET by Assuming DNA Break Clustering Inside Repair Domains

The high relative biological effectiveness (RBE) of high charged and energy (HZE) particles for cell death, DNA mutations and cancer remain based on experimental data. In this work, we propose that the existence of DNA repair domains is sufficient to predict both cell death and mutation frequencies for any LET by only taking into account experimental data from low-LET, offering one mechanism for RBE across LET. We hypothesize that whenever multiple DNA double-strand breaks (DSBs) are generated within the same DNA repair domain, DSBs are actively regrouped for more efficient repair [1]. This hypothesis has been supported by the low-LET sublinear dose response observed at doses greater than ~1Gy for 53BP1 radiation-induced foci (RIF) reflecting increasing DSB/RIF with dose [2]. Previously, we modeled radiation-induced cell death of human breast cells by first inferring the size of these domains from the dose dependence of low-LET RIF, and by associating a lethality factor to the number of pairs of DSBs in each RIF [1]. In this work, we first integrate the new NASA computer models RITCARD (Relativistic Ion Tracks, Chromosome Aberrations, Repair, and Damage) [3] and BDSTracks (Biological Damage by Stochastic Tracks) for a more accurate microdosimetry and a better model of the nuclear organization to predict the location of DSBs. A large array of particles and energy are simulated, covering more than three orders of magnitude for LET (~1-1000 keV/µm). Next, we extend our previous model to predict mutation frequencies by assuming that clustered DSBs increase mutation probability, which is formalized by the mutation frequency being linearly dependent on both the number of DSBs and the number of pairs of DSBs inside individual RIF. Linear coefficients are estimated so that simulations predict accurately mutation frequencies observed in Chinese hamster cells exposed to low-LET. Keeping these coefficients unchanged, we then predict mutation frequencies induced by HZE by simulating DSBs and obtain RBEs for mutations and cell death following the expected experimental bell shape for LET dependence. We also observe an orientation effect that needs to be confirmed, showing different RBE depending on the angle of the HZE beam hitting the main axis of the cell.

Plante, Ianik↗
DOE OSTI2022

Pair Invariant Mass to Isolate Background in the Search for the Chiral Magnetic Effect in Au+Au Collisions at √sNN = 200 GeV

Quark interactions with topological gluon configurations can induce local chirality imbalance and parity violation in quantum chromodynamics, which can lead to the chiral magnetic effect (CME)-an electric charge separation along the strong magnetic field in relativistic heavy-ion collisions. The CME-sensitive azimuthal correlator observable (Delta gamma) is contaminated by background arising, in part, from resonance decays coupled with elliptic anisotropy (v(2)). We report here differential measurements of the correlator as a function of the pair invariant mass (m(inv)) in 20-50% centrality Au + Au collisions at root s(NN) = 200 GeV by the STAR experiment at the BNL Relativistic Heavy Ion Collider. Strong resonance background contributions to Delta gamma. are observed. At large m(inv) where this background is significantly reduced, the Delta gamma. value is found to be significantly smaller. An event-shape-engineering technique is deployed to determine the v(2) background shape as a function of m(inv). We extract a v(2)-independent and m(inv)-averaged signal Delta gamma(sig) = (0.03 +/- 0.06 +/- 0.08) x 10(-4), or (2 +/- 4 +/- 5)% of the inclusive Delta gamma (m(inv) > 0.4 GeV/c(2)) = (1.58 +/- 0.02 +/- 0.02) x 10(-4), within pion p(T) = 0.2-0.8 GeV/c and averaged over pseudorapidity ranges of -1 < eta < -0.05 and 0.05 < eta < 1. This represents an upper limit of 0.23 x 10(-4), or 15% of the inclusive result, at 95% confidence level for the m(inv)-integrated CME contribution.

Adam, J.↗
DOE OSTI2024

Inactive Overhang in Silicon Anodes

Li-ion batteries contain excess anode area to improve manufacturability and prevent Li plating. These overhang areas in graphite electrodes are active but experience decreased Li + flux during cycling. Over time, the overhang and the anode portions directly opposite to the cathode can exchange Li + , driven by differences in local electrical potential across the electrode, which artificially inflates or decreases the measured cell capacity. Here, we show that lithiation of the overhang is less likely to happen in silicon anodes paired with layered oxide cathodes. The large voltage hysteresis of silicon creates a lower driving force for Li + exchange as lithium ions transit into the overhang, rendering this exchange highly inefficient. For crystalline Si particles, Li + storage at the overhang is prohibitive, because the low potential required for the initial lithiation can act as thermodynamic barrier for this exchange. We use micro-Raman spectroscopy to demonstrate that crystalline Si particles at the overhang are never lithiated even after cell storage at 45 °C for four months. Because the anode overhang can affect the forecasting of cell life, cells using silicon anodes may require different methodologies for life estimation compared to those used for traditional graphite-based Li-ion batteries.

25 ENERGY STORAGE↗
DOE OSTI2025

Femtoscopic study of the proton-proton and proton-deuteron systems in heavy-ion collisions at the LHC

This work reports femtoscopic correlations of p – – p ($\overline{p}$ – – $\overline{p}$) and p – – d ($\overline{p}$ – – $\overline{d}$) pairs measured in Pb–Pb collisions at center-of-mass energy per nucleon $\sqrt{s_{NN}}$ = 5.02 TeV in the ALICE Collaboration. A fit to the measured proton-proton correlation functions allows one to extract the dependence of the nucleon femtoscopic radius of the particle-emitting source on the pair transverse mass (m T ) and on the average charge particle multiplicity $\langle$dN ch /dη$\rangle$ 1/3 for three centrality intervals (0–10%, 10 – – 30 %, 30 – – 50 %). In both cases, the expected power-law and linear scalings are observed, respectively. The measured p–d correlations can be described by both two- and three-body calculations, indicating that the femtoscopy observable is not sensitive to the short-distance features of the dynamics of the p-(p-n) system, due to the large inter-particle distances in Pb–Pb collisions at the LHC. Indeed, in this study, the minimum measured femtoscopic source sizes for protons and deuterons have a minimum value at 2.73$^{+0.05}_{–0.05}$ and 3.10$^{+1.04}_{–0.86}$ fm, respectively, for the 30–50% centrality collisions. Moreover, the m T -scaling obtained for the p–p and p–d systems is compatible within 1σ of the uncertainties. These findings provide new input for fundamental studies on the production of light (anti)nuclei under extreme conditions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1985

The phi-meson and Chiral-mass-meson production in heavy-ion collisions as potential probes of quark-gluon-plasma and Chiral symmetry transitions

Possibilities of observing abundances of phi mesons and narrow hadronic pairs, as results of QGP and Chiral transitions, are considered for nucleus-nucleus interactions. Kinematical requirements in forming close pairs are satisfied in K+K decays of S(975) and delta (980) mesons with small phi, and phi (91020) mesons with large PT, and in pi-pi decays of familiar resonance mesons only in a partially restored chiral symmetry. Gluon-gluon dominance in QGP can enhance phi meson production. High hadronization rates of primordial resonance mesons which form narrow hadronic pairs are not implausible. Past cosmic ray evidences of anomalous phi production and narrow pair abundances are considered.

Takahashi, Y.↗
DOE OSTI2024

Amorphous K–Co–Mo–S x Chalcogel: A Synergy of Surface Sorption and Ion-Exchange

Chalcogel represents a unique class of meso- to macroporous nanomaterials that offer applications in energy and environmental pursuits. We report the synthesis of an ion-exchangeable amorphous chalcogel using a nominal composition of K 2 CoMo 2 S 10 (KCMS) at room temperature is reported. Synchrotron X-ray pair distribution function (PDF), X-ray absorption near-edge structure (XANES), and extended X-ray absorption fine structure (EXAFS) reveal a plausible local structure of KCMS gel consisting of Mo 5+ 2 and Mo 4+ 3 clusters in the vicinity of di/polysulfides which are covalently linked by Co 2+ ions. The ionically bound K + ions remain in the percolating pores of the Co–Mo–S covalent network. XANES of Co K-edge shows multiple electronic transitions, including quadrupole (1s→3d), shakedown (1s→4p + MLCT), and dipole allowed 1s→4p transitions. Remarkably, despite a lack of regular channels as in some crystalline solids, the amorphous KCMS gel shows ion-exchange properties with UO 2 2+ ions. Additionally, it also presents surface sorption via [S∙∙∙∙UO 2 2+ ] covalent interactions. Overall, this study underscores the synthesis of quaternary chalcogels incorporating alkali metals and their potential to advance separation science for cations and oxo-cationic species by integrating a synergy of surface sorption and ion-exchange.

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

Correlations between conduction electrons in dense plasmas

Most treatments of electron-electron correlations in dense plasmas either ignore them entirely (random phase approximation) or neglect the role of ions (jellium approximation). In this work, we go beyond both these approximations to derive a formula for the electron-electron static structure factor which properly accounts for the contributions of both ionic structure and quantum-mechanical dynamic response in the electrons. The result can be viewed as a natural extension of the quantum Ornstein-Zernike theory of ionic and electronic correlations, and it is suitable for dense plasmas in which the ions are classical and the conduction electrons are quantum-mechanical. Here, the corresponding electron-electron pair distribution functions are compared with the results of path integral Monte Carlo simulations, showing good agreement whenever no strong electron resonance states are present. We construct approximate potentials of mean force which describe the effective screened interaction between electrons. Significant deviations from Debye-Hückel screening are present at temperatures and densities relevant to high-energy density experiments involving warm and hot dense plasmas. The presence of correlations between conduction electrons is likely to influence the electron-electron contribution to the electrical and thermal conductivity. It is expected that excitation processes involving the conduction electrons (e.g., free-free absorption) will also be affected.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS1994

Radiation-Protected Protocols For Self-Testing Of Microcircuits

Ionizing radiation need not trigger unintended self-testing. Protocols installed in certain microcircuits permitting functional self-testing do not consider possibility of inadvertent triggering by protons or energetic heavy ions in space or satellite orbit. Recommended devices be rendered immune to so-called single event effects of energetic ions in cosmic rays, flares, or trapped-charge belts surrounding Earth and some other planets. Proposed pair of stimuli be applied to device in specified manner to start self-test. Protocol can require two or more stimuli at single node, or pair of stimuli at two nodes, or some more complicated combination.

Nichols, Donald K.↗
DOE OSTI2023

Disentangling the effects of non-adiabatic interactions upon ion self-diffusion within warm dense hydrogen

Warm dense matter is a material state in the region of parameter space connecting condensed matter to classical plasma physics. In this intermediate regime, we investigate the significance of non-adiabatic electron-ion interactions upon ion dynamics. To disentangle non-adiabatic from adiabatic electron-ion interactions, we compare the ion self-diffusion coefficient from the non-adiabatic electron force field computational model with an adiabatic, classical molecular dynamics simulation. A classical pair potential developed through a force-matching algorithm ensures the only difference between the models is due to the electronic inertia. Here, we implement this new method to characterize non-adiabatic effects on the self-diffusion of warm dense hydrogen over a wide range of temperatures and densities. Ultimately we show that the impact of non-adiabatic effects is negligible for equilibrium ion dynamics in warm dense hydrogen.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS2011

Pulsed Laser System to Simulate Effects of Cosmic Rays in Semiconductor Devices

Spaceflight system electronic devices must survive a wide range of radiation environments with various particle types including energetic protons, electrons, gamma rays, x-rays, and heavy ions. High-energy charged particles such as heavy ions can pass straight through a semiconductor material and interact with a charge-sensitive region, generating a significant amount of charge (electron-hole pairs) along their tracks. These excess charges can damage the device, and the response can range from temporary perturbations to permanent changes in the state or performance. These phenomena are called single event effects (SEE). Before application in flight systems, electronic parts need to be qualified and tested for performance and radiation sensitivity. Typically, their susceptibility to SEE is tested by exposure to an ion beam from a particle accelerator. At such facilities, the device under test (DUT) is irradiated with large beams so there is no fine resolution to investigate particular regions of sensitivity on the parts. While it is the most reliable approach for radiation qualification, these evaluations are time consuming and costly. There is always a need for new cost-efficient strategies to complement accelerator testing: pulsed lasers provide such a solution. Pulsed laser light can be utilized to simulate heavy ion effects with the advantage of being able to localize the sensitive region of an integrated circuit. Generally, a focused laser beam of approximately picosecond pulse duration is used to generate carrier density in the semiconductor device. During irradiation, the laser pulse is absorbed by the electronic medium with a wavelength selected accordingly by the user, and the laser energy can ionize and simulate SEE as would occur in space. With a tightly focused near infrared (NIR) laser beam, the beam waist of about a micrometer can be achieved, and additional scanning techniques are able to yield submicron resolution. This feature allows mapping of all of the sensitive regions of the studied device with fine resolution, unlike heavy ion experiments. The problematic regions can be precisely identified, and it provides a considerable amount of information about the circuit. In addition, the system allows flexibility for testing the device in different configurations in situ.

Aveline, David C.↗