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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 847 records · Page 47
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Engineering Redox Potential of Lithium Clusters for Electrode Material in Lithium-Ion Batteries

Low negative electrode potential and high reactivity makes lithium (Li) ideal candidate for obtaining highest possible energy density among other materials. Here, we show a novel route with which the overall electrode potential could significantly be enhanced through selection of cluster size. In using first principles density functional theory and continuum dielectric model, we studied free energy and redox potential as well as investigated relative stability of Li n (n ≤ 8) clusters in both gas phase and solution. We found that Li 3 has the lowest negative redox potential (thereby highest overall electrode potential) suggesting that cluster based approach could provide a novel way of engineering the next generation battery technology. The microscopic origin of Li 3 cluster’s superior performance is related to two major factors: gas phase ionization and difference between solvation free energy for neutral and positive ion. Taken together, our study provides insight into the engineering of redox potential in battery and could stimulate further work in this direction.

25 ENERGY STORAGE↗
DOE OSTI2020

High-resolution X-ray spectroscopy of the stellar wind in Vela X-1 during a flare

In this work, we present a ~130 ks observation of the prototypical wind-accreting, high-mass X-ray binary Vela X-1 collected with XMM-Newton at orbital phases between 0.12 and 0.28. A strong flare took place during the observation that allows us to investigate the reaction of the clumpy stellar wind to the increased X-ray irradiation. To examine the wind’s reaction to the flare, we performed both time-averaged and time-resolved analyses of the RGS spectrum and examined potential spectral changes. We focused on the high-resolution XMM-Newton RGS spectra and divided the observation into pre-flare, flare, and post-flare phases. We modeled the time-averaged and time-resolved spectra with phenomenological components and with the self-consistent photoionization models calculated via CLOUDY and XSTAR in the pre-flare phase, where strong emission lines due to resonant transitions of highly ionized ions are seen. In the spectra, we find emission lines corresponding to K-shell transitions in highly charged ions of oxygen, neon, magnesium, and silicon as well as radiative recombination continua (RRC) of oxygen. Additionally, we observe potential absorption lines of magnesium at a lower ionization stage and features identified as iron L lines. The, CLOUDY and XSTAR photoionization models provide contradictory results, either pointing towards uncertainties in theory or possibly a more complex multi-phase plasma, or both. We are able to demonstrate the existence of a plethora of variable narrow features, including the firm detection of oxygen lines and RRC that RGS enables to observe in this source for the first time. We show that Vela X-1 is an ideal source for future high-resolution missions, such as XRISM and Athena.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

Indirect dark matter signatures in the cosmic dark ages. II. Ionization, heating, and photon production from arbitrary energy injections

Any injection of electromagnetically interacting particles during the cosmic dark ages will lead to increased ionization, heating, production of Lyman-a photons and distortions to the energy spectrum of the cosmic microwave background, with potentially observable consequences. Here, we describe numerical results for the low-energy electrons and photons produced by the cooling of particles injected at energies from keV to multi-TeV scales, at arbitrary injection redshifts (but focusing on the post-recombination epoch). We use these data, combined with existing calculations modeling the cooling of these low-energy particles, to estimate the resulting contributions to ionization, excitation and heating of the gas, and production of low-energy photons below the threshold for excitation and ionization. We compute corrected deposition-efficiency curves for annihilating dark matter, and demonstrate how to compute equivalent curves for arbitrary energy-injection histories. These calculations provide the necessary inputs for the limits on dark matter annihilation presented in the accompanying paper I, but also have potential applications in the context of dark matter decay or deexcitation, decay of other metastable species, or similar energy injections from new physics. Lastly, we make our full results publicly available at http://nebel.rc.fas.harvard.edu/epsilon, to facilitate further independent studies. In particular, we provide the full low-energy electron and photon spectra, to allow matching onto more detailed codes that describe the cooling of such particles at low energies.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Cooper minima of atoms in a plasma environment

Recent efforts have extended the calculations of photon ionization and associated Cooper minima to atoms in a plasma environment simulated by screening the atomic potential. Furthermore, in this paper previously unrecognized features of bound electron photon excitations in screened atomic potentials are examined. First, the Cooper minima location as a function of photon energy is shown to be weakly dependent on the screening, which is explained by stationary perturbation theory. Second, the screening transfers transition probability from high to low photon energies relative to the isolated atom result.

Cooper minima↗
DOE OSTI2016

Strong ionisation in carbon nanowires

Surfaces covered with nanostructures, such as nanowire arrays, are shown to facilitate a significantly higher absorption of laser energy as compared to flat surfaces. Due to the efficient coupling of the laser energy, highly energetic electrons are produced, which in turn can emit intense ultrafast X-ray pulses. Full three dimensional PIC simulations are used to analyse the behaviour of arrays of carbon nanowires 400 nm in diameter, irradiated by a 400-nm laser pulse of 60-fs duration at FWHM and a vector potential of α{sub 0} = 18. We analyse the ionisation dynamics of the nanowires. The difference of the ionisation strength and structure between linearly and circularly polarised laser beam is investigated. The nanowires are found to be fully ionised after about 30 laser cycles. Circularly polarised light reveals a slightly stronger ionisation effect. (extreme laser radiation: physics and fundamental applications)

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2019

Advanced Simulation Tools for Muon-Based Accelerators

The project developed new software tools incorporating the most accurate theoretical calculations and experimental data available for crucial and not-yet-considered physics processes specific to muon accelerators. These new tools were applied to modeling muon ionization cooling channels for a muon collider or a neutrino factory, the facilities that have the potential to discover and explore new exciting fundamental physics but require the development of demanding technologies and innovative concepts. G4beamline, COSY Infinity, and WARP computer codes are particularly well-suited for addressing muon accelerator modeling problems. G4beamline was chosen for its flexibility and modularity, and for being one of the de facto standard codes used by the muon accelerator community. COSY was selected for speed, ability to take into account high-order nonlinear effects essential for the large beams under consideration, and availability of built-in optimization tools. WARP was chosen for its space charge calculation capabilities, speed and flexibility of implementing new lattice elements such as RF cavities. This final technical report summarizes the efforts on implementing advanced new tools in these computer codes addressing the shortcomings in modeling muon physics processes and using these tools to model muon ionization cooling channels.

43 PARTICLE ACCELERATORS↗
NASA NTRS1991

An experimental investigation of hollow cathode-based plasma contactors

Experimental results are presented which describe operation of the plasma environment associated with a hollow cathod-based plasma contactor collecting electrons from or emitting them to an ambient, low density Maxwellian plasma. A one-dimensional, phenomenological model of the near-field electron collection process, which was formulated from experimental observations, is presented. It considers three regions, namely, a plasma cloud adjacent to the contactor, an ambient plasma from which electrons are collected, and a double layer region that develops between the contactor plasma cloud and the ambient plasma regions. Results of the electron emission experiments are also presented. An important observation is made using a retarding potential analyzer (RPA) which shows that high energy ions generally stream from a contactor along with the electrons being emitted. A mechanism for this phenomenon is presented and it involves a high rate of ionization induced between electrons and atoms flowing together from the hollow cathode orifice. This can result in the development of a region of high positive potential. Langmuir and RPA probe data suggest that both electrons and ions expand spherically from this hill region. In addition to experimental observations, a one-dimensional model which describes the electron emission process and predicts the phenomena just mentioned is presented and shown to agree qualitatively with these observations.

Williams, John D.↗
NASA NTRS2013

Extreme Ionizing-Radiation-Resistant Bacterium

There is a growing concern that desiccation and extreme radiation-resistant, non-spore-forming microorganisms associated with spacecraft surfaces can withstand space environmental conditions and subsequent proliferation on another solar body. Such forward contamination would jeopardize future life detection or sample return technologies. The prime focus of NASA s planetary protection efforts is the development of strategies for inactivating resistance-bearing micro-organisms. Eradi cation techniques can be designed to target resistance-conferring microbial populations by first identifying and understanding their physiologic and biochemical capabilities that confers its elevated tolerance (as is being studied in Deinococcus phoenicis, as a result of this description). Furthermore, hospitals, food, and government agencies frequently use biological indicators to ensure the efficacy of a wide range of radiation-based sterilization processes. Due to their resistance to a variety of perturbations, the nonspore forming D. phoenicis may be a more appropriate biological indicator than those currently in use. The high flux of cosmic rays during space travel and onto the unshielded surface of Mars poses a significant hazard to the survival of microbial life. Thus, radiation-resistant microorganisms are of particular concern that can survive extreme radiation, desiccation, and low temperatures experienced during space travel. Spore-forming bacteria, a common inhabitant of spacecraft assembly facilities, are known to tolerate these extreme conditions. Since the Viking era, spores have been utilized to assess the degree and level of microbiological contamination on spacecraft and their associated spacecraft assembly facilities. Members of the non-sporeforming bacterial community such as Deinococcus radiodurans can survive acute exposures to ionizing radiation (5 kGy), ultraviolet light (1 kJ/m2), and desiccation (years). These resistive phenotypes of Deinococcus enhance the potential for transfer, and subsequent proliferation, on another solar body such as Mars and Europa. These organisms are more likely to escape planetary protection assays, which only take into account presence of spores. Hence, presences of extreme radiation-resistant Deinococcus in the cleanroom facility where spacecraft are assembled pose a serious risk for integrity of life-detection missions. The microorganism described herein was isolated from the surfaces of the cleanroom facility in which the Phoenix Lander was assembled. The isolated bacterial strain was subjected to a comprehensive polyphasic analysis to characterize its taxonomic position. This bacterium exhibits very low 16SrRNA similarity with any other environmental isolate reported to date. Both phenotypic and phylogenetic analyses clearly indicate that this isolate belongs to the genus Deinococcus and represents a novel species. The name Deinococcus phoenicis was proposed after the Phoenix spacecraft, which was undergoing assembly, testing, and launch operations in the spacecraft assembly facility at the time of isolation. D. phoenicis cells exhibited higher resistance to ionizing radiation (cobalt-60; 14 kGy) than the cells of the D. radiodurans (5 kGy). Thus, it is in the best interest of NASA to thoroughly characterize this organism, which will further assess in determining the potential for forward contamination. Upon the completion of genetic and physiological characteristics of D. phoenicis, it will be added to a planetary protection database to be able to further model and predict the probability of forward contamination.

Vaishampayan, Parag A.↗
NASA NTRS1961

Measurements of Sheath Currents and Equilibrium Potential on the Explorer VIII Satellite (1960 xi)

Experimental data were obtained from the Explorer VIII satellite on five parameters pertinent to the problem of the interaction of space vehicles with an ionized atmosphere. The five parameters are: photoemission current due to electrons emitted from the satellite surfaces as a result of solar radiation; electron and positive ion currents due to the diffusion of charged particles from the medium to the spacecraft; the vehicle potential relative to the medium, and the ambient electron temperature. Included in the experimental data is the aspect dependence of the photoemission and diffusion currents. On the basis of the observations, certain characteristics of the satellite's plasma sheath are postulated.

Bourdeau, R. E.↗
NASA NTRS2020

The Production and Potential Detection of Hexamethylenetetramine-Methanol in Space

Numerous laboratory studies of astrophysical ice analogues have shown that their exposure to ionizing radiation leads to the production of large numbers of new, more complex compounds, many of which are of astrobiological interest. We show here that the irradiation of astrophysical ice analogues containing H2O, CH3OH, CO, and NH3 yields quantities of hexamethylenetetramine-methanol (hereafter HMT-methanol; C7N4H14O) that are easily detectible in the resulting organic residues. This molecule differs from simple HMT, which is known to be abundant in similar ice photolysis residues, by the replacement of a peripheral H atom with a CH2OH group. As with HMT, HMT-methanol is likely to be an amino acid precursor. HMT has tetrahedral (T(d)) symmetry, whereas HMT-methanol has C1 symmetry. We report the computed expected infrared spectra for HMT and HMT-methanol obtained using ab initio quantum chemistry methods and show that there is a good match between the observed and computed spectra for regular HMT. Since HMT-methanol lacks the high symmetry of HMT, it produces rotational transitions that could be observed at longer wavelengths, although establishing the exact positions of these transitions may be challenging. It is likely that HMT-methanol represents an abundant member of a larger family of functionalized HMT molecules that may be present in cold astrophysical environments.

Materese, Christopher K.↗
NASA NTRS1971

Thin electrostatically self-focusing electron streams.

Study of 30 to 380 microampere, 50 to 550 V, 1 to 2 mm, electrostatically self-focusing electron streams (50 cm long) drifting through mercury vapor (at 50 microtorr to 2 millitorr) in a tube with a radius of 6.6 cm. The inside surface of the tube is coated with a transparent layer whose resistivity is 50 ohm-cm per centimeter. In order to determine the charged-particle densities and the potential profile in and around the beam without disturbing the system, a multigrid electrostatic charged particle energy analyzer was used to study separately the energy distributions of both ions and electrons ejected radially from the beam. The results show two energy groupings for electrons. The energy distribution of the high-energy group is produced by ionizing collisions between beam electrons and neutral gas atoms; a group of flow-energy electrons becomes trapped in the potential well within and around the beam, subsequently escaping by collisional mechanisms.

Mccorkle, R. A.↗
DOE OSTI2021

Self-interaction-corrected Kohn–Sham effective potentials using the density-consistent effective potential method

Density functional theory (DFT) and beyond-DFT methods are often used in combination with photoelectron spectroscopy to obtain physical insights into the electronic structure of molecules and solids. The Kohn–Sham eigenvalues are not electron removal energies except for the highest occupied orbital. The eigenvalues of the highest occupied molecular orbitals often underestimate the electron removal or ionization energies due to the self-interaction (SI) errors in approximate density functionals. Here, we adapt and implement the density-consistent effective potential method of Kohut, Ryabinkin, and Staroverov (2014) to obtain SI-corrected local effective potentials from the SI-corrected Fermi–Löwdin orbitals and density in the Fermi–Löwdin orbital self-interaction correction scheme. The implementation is used to obtain the density of states (photoelectron spectra) and HOMO–LUMO gaps for a set of molecules and polyacenes. Good agreement with experimental values is obtained compared to a range of SI uncorrected density functional approximations.

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

U-Pb zircon age constraints on the earliest eruptions of the Deccan Large Igneous Province, Malwa Plateau, India

Climate instability driven by emission of volatiles during emplacement of large igneous provinces (LIPs) is frequently invoked as a potential cause of mass extinctions. However, documenting this process in the geologic record requires a holistic understanding of eruption rates, the location of eruptive centers, and potential sources of climate-changing volatiles. We present new chemical abrasion–isotope dilution–thermal ionization mass spectrometry (CA-ID-TIMS) U-Pb zircon geochronology from Malwa Plateau basalts on the northern margin of the Deccan LIP, India. These basalts have been previously interpreted as either an extension of the province's main volcanic stratigraphy or as an independent eruptive center active up to millions of years prior to the main eruptive phase. Our data instead demonstrate that the lower Malwa Plateau basalts are temporally correlative with the first pulse of Deccan volcanism and provide new constraints on its initiation and duration. Paleomagnetic data further indicate that upper Malwa Plateau basalts may be age-equivalent to the second, third, and fourth pulses of Deccan volcanism. The relative thicknesses of age-equivalent packages of basalt are consistent with eruption of the Deccan LIP from a southward-migrating eruptive center. The first eruptive pulse is coeval with a ~200 kyr Late Maastrichtian warming event preserved globally in contemporaneous stratigraphic sections. We propose that the first pulse of Deccan magmatism was more voluminous in the north, where it erupted through organic-rich sedimentary rocks of the Narmada-Tapti rift basin. Thermal metamorphism of these sediments could have been a source of sufficient CO 2 to drive the Late Maastrichtian warming event, which if true would reconcile the apparent dampened warming signals associated with later Deccan eruptive pulses.

58 GEOSCIENCES↗
DOE OSTI2015

Identification of protein expression alterations in gefitinib-resistant human lung adenocarcinoma: PCNT and mPR play key roles in the development of gefitinib-associated resistance

Gefitinib is the first-line chemotherapeutic drug for treating non-small cell lung cancer (NSCLC), which comprises nearly 85% of all lung cancer cases worldwide. However, most patients eventually develop drug resistance after 12–18 months of treatment. Hence, investigating the drug resistance mechanism and resistance-associated biomarkers is necessary. Two lung adenocarcinoma cell lines, PC9 and gefitinib-resistant PC9/Gef, were established for examining resistance mechanisms and identifying potential therapeutic targets. Two-dimensional differential gel electrophoresis and matrix-assisted laser desorption ionization time-of-flight mass spectrometry were used for examining global protein expression changes between PC9 and PC9/Gef. The results revealed that 164 identified proteins were associated with the formation of gefitinib resistance in PC9 cells. Additional studies using RNA interference showed that progesterone receptor membrane component 1 and pericentrin proteins have major roles in gefitinib resistance. In conclusion, the proteomic approach enabled identifying of numerous proteins involved in gefitinib resistance. The results provide useful diagnostic markers and therapeutic candidates for treating gefitinib-resistant NSCLC. - Highlights: • 164 proteins associated with gefitinib resistance were identified through proteomic analysis. • In this study, a lung adenocarcinoma and its gefitinib resistant partner were established. • mPR and PCNT proteins have evidenced to play important roles in gefitinib resistance.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2024

Colloidal Stability of PFSA-Ionomer Dispersions. Part I. Single-Ion Electrostatic Interaction Potential Energies

Charged colloidal particles neutralized by a single counterion are increasingly important for many emerging technologies. Attention here is paid specifically to hydrogen fuel cells and water electrolyzers whose catalyst layers are manufactured from a perfluorinated sulfonic acid polymer (PFSA) suspended in aqueous/alcohol solutions. Partially dissolved PFSA aggregates, known collectively as ionomers, are stabilized by the electrostatic repulsion of overlapping diffuse double layers consisting of only protons dissociated from the suspended polymer. We denote such double layers containing no added electrolyte as "single ion". Size-distribution predictions build upon interparticle interaction potential energies from the Derjaguin-Landau-Verwey-Overbeek (DLVO) formalism. However, when only a single counterion is present in solution, classical DLVO electrostatic potential energies no longer apply. Accordingly, here a new formulation is proposed to describe how single-counterion diffuse double layers interact in colloidal suspensions. Part II (Srivastav, H.; Weber, A. Z.; Radke, C. J. Langmuir 2024 DOI: 10.1021/acs.langmuir.3c03904) of this contribution uses the new single-ion interaction energies to predict aggregated size distributions and the resulting solution pH of PFSA in mixtures of n-propanol and water. A single-counterion diffuse layer cannot reach an electrically neutral concentration far from a charged particle. Consequently, nowhere in the dispersion is the solvent neutral, and the diffuse layer emanating from one particle always experiences the presence of other particles (or walls). Thus, in addition to an intervening interparticle repulsive force, a backside osmotic force is always present. With this new construction, we establish that single-ion repulsive pair interaction energies are much larger than those of classical DLVO electrostatic potentials. The proposed single-ion electrostatic pair potential governs dramatic new dispersion behavior, including dispersions that are stable at a low volume fraction but unstable at a high volume fraction and finite volume-fraction dispersions that are unstable with fine particles but stable with coarse particles. Finally, the proposed single-counterion electrostatic pair potential provides a general expression for predicting colloidal behavior for any charged particle dispersion in ionizing solvents with no added electrolyte.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

High thermoelectric efficiency in monolayer PbI 2 from 300 K to 900 K

By using a first-principles approach, monolayer PbI 2 is found to have great potential in thermoelectric applications. The linear Boltzmann transport equation is applied to obtain the perturbation to the electron distribution by different scattering mechanisms. The mobility is mainly limited by the deformation-potential interaction with long-wavelength acoustic vibrations at low carrier concentrations. At high concentrations, ionized impurity scattering becomes stronger. The electrical conductivity and Seebeck coefficient are calculated accurately over various ranges of temperature and carrier concentration. The lattice thermal conductivity of PbI 2 , 0.065 W/mK at 300 K, is the lowest among other 2D thermoelectric materials. Such ultralow thermal conductivity is attributed to large atomic mass, weak interatomic bonding, strong anharmonicity, and localized vibrations in which the vast majority of heat is trapped. These electrical and phonon transport properties enable high thermoelectric figure of merit over 1 for both p-type and n-type doping from 300 K to 900 K. A maximum zT of 4.9 is achieved at 900 K with an electron concentration of 1.9X10 12 cm -2 . Our work shows exceptionally good thermoelectric energy conversion efficiency in monolayer PbI 2 , which can be integrated to the existing photovoltaic devices.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Study on space charge compensation in negative hydrogen ion beam

Negative hydrogen ion beam can be compensated by the trapping of ions into the beam potential. When the beam propagates through a neutral gas, these ions arise due to gas ionization by the beam ions. However, the high neutral gas pressure may cause serious negative hydrogen ion beam loss, while low neutral gas pressure may lead to ion-ion instability and decompensation. To better understand the space charge compensation processes within a negative hydrogen beam, experimental study and numerical simulation were carried out at Peking University (PKU). The simulation code for negative hydrogen ion beam is improved from a 2D particle-in-cell-Monte Carlo collision code which has been successfully applied to H{sup +} beam compensated with Ar gas. Impacts among ions, electrons, and neutral gases in negative hydrogen beam compensation processes are carefully treated. The results of the beam simulations were compared with current and emittance measurements of an H{sup −} beam from a 2.45 GHz microwave driven H{sup −} ion source in PKU. Compensation gas was injected directly into the beam transport region to modify the space charge compensation degree. The experimental results were in good agreement with the simulation results.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗