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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 1,135 records · Page 63
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Lifetime of inner-shell hole states of Ar (2p) and Kr (3d) using equation-of-motion coupled cluster method

Auger decay is an efficient ultrafast relaxation process of core-shell or inner-shell excited atom or molecule. Generally, it occurs in femto-second or even atto-second time domain. Direct measurement of lifetimes of Auger process of single ionized and double ionized inner-shell state of an atom or molecule is an extremely difficult task. In this paper, we have applied the highly correlated complex absorbing potential-equation-of-motion coupled cluster (CAP-EOMCC) approach which is a combination of CAP and EOMCC approach to calculate the lifetime of the states arising from 2p inner-shell ionization of an Ar atom and 3d inner-shell ionization of Kr atom. We have also calculated the lifetime of Ar{sup 2+}(2p{sup −1}3p{sup −1}) {sup 1}D, Ar{sup 2+}(2p{sup −1}3p{sup −1}) {sup 1}S, and Ar{sup 2+}(2p{sup −1}3s{sup −1}) {sup 1}P double ionized states. The predicted results are compared with the other theoretical results as well as experimental results available in the literature.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
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 OSTI2015

Avoiding Misannotation of In-Source Fragmentation Products as Cellular Metabolites in Liquid Chromatography–Mass Spectrometry-Based Metabolomics

Liquid chromatography–mass spectrometry (LC-MS) technology allows for rapid quantitation of cellular metabolites, with metabolites identified by mass spectrometry and chromatographic retention time. Recently, with the development of rapid scanning high-resolution high accuracy mass spectrometers and the desire for high throughput screening, minimal or no chromatographic separation has become increasingly popular. Furthermore, when analyzing complex cellular extracts, however, the lack of chromatographic separation could potentially result in misannotation of structurally related metabolites. Here, we show that, even using electrospray ionization, a soft ionization method, in-source fragmentation generates unwanted byproducts of identical mass to common metabolites. For example, nucleotide-triphosphates generate nucleotide-diphosphates, and hexose-phosphates generate triose-phosphates. We also evaluated yeast intracellular metabolite extracts and found more than 20 cases of in-source fragments that mimic common metabolites. Finally and accordingly, chromatographic separation is required for accurate quantitation of many common cellular metabolites.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
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 OSTI2014

Carbon related donor bound exciton transitions in ZnO nanowires

Several shallow donor bound exciton photoluminescence (PL) transitions are reported in ZnO nanowires doped with carbon. The emission energies are in the range of 3360.8–3361.9 meV, close to previously reported emission lines due to excitons bound to donor point defects, such as Ga, Al, In, and H. The addition of small amounts of hydrogen during growth results in a strong enhancement of the PL of these carbon related emission lines, yet PL and annealing measurements indicate no appreciable bulk hydrogen. The observation of two electron satellites for these emission lines enables the determination of the donor binding energies. The dependence of exciton localization energy on donor binding energy departs somewhat from the usual linear relationship observed for group III donors, indicating a qualitatively different central cell potential, as one would expect for a complex. Emission lines due to excitons bound to ionized donors associated with these defects are also observed. The dependence of the PL emission intensities on temperature and growth conditions demonstrates that the lines are due to distinct complexes and not merely excited states of each other.

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 ↗
DOE OSTI2018

Revealing the role of electron-electron correlations by mapping dissociation of highly excited D 2 + using ultrashort XUV pulses

Understanding electron-electron correlations in matter ranging from atoms to solids represents a grand challenge for both experiment and theory. Here, these correlations occur on attosecond timescales and have only recently become experimentally accessible. In the case of highly excited systems, the task of understanding and probing correlated interactions is even greater. In this work, we combine state-of-the-art light sources and advanced detection techniques with ab initio calculations to unravel the role of electron-electron correlation in D 2 photoionization by mapping the dissociation of a highly excited D 2 + molecule. Correlations between the two electrons dictate the pathways along which the molecule dissociates and lead to a superposition of excited ionic states. Using 3D Coulomb explosion imaging and electron-ion coincidence techniques, we assess the relative contribution of competing parent ion states to the dissociation process for different orientations of the molecule with respect to the laser polarization, which is consistent with a shake-up ionization process. As a step toward observing coherent superposition experimentally, we map the relevant nuclear potentials using Coulomb explosion imaging and show theoretically that such an experiment could confirm this coherence via two-path interference.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2015

SU-C-303-02: Correlating Metabolic Response to Radiation Therapy with HIF-1alpha Expression

Purpose: To understand radiation induced alterations in cellular metabolism which could be used to assess treatment or normal tissue response to aid in patient-specific adaptive radiotherapy. This work aims to compare the metabolic response of two head and neck cell lines, one malignant (UM-SCC-22B) and one benign (Normal Oral Keratinocyte), to ionizing radiation. Responses are compared to alterations in HIF-1alpha expression. These dynamics can potentially serve as biomarkers in assessing treatment response allowing for patient-specific adaptive radiotherapy. Methods: Measurements of metabolism and HIF-1alpha expression were taken before and X minutes after a 10 Gy dose of radiation delivered via an orthovoltage x-ray source. In vitro changes in metabolic activity were measured via fluorescence lifetime imaging (FLIM) to assess the mean lifetime of NADH autofluorescence following a dose of 10 Gy. HIF-1alpha expression was measured via immunohistochemical staining of in vitro treated cells and expression was quantified using the FIJI software package. Results: FLIM demonstrated a decrease in the mean fluorescence lifetime of NADH by 100 ps following 10 Gy indicating a shift towards glycolytic pathways for malignant cells; whereas this benign cell line showed little change in metabolic signature. Immunohistochemical analysis showed significant changes in HIF-1alpha expression in response to 10 Gy of radiation that correlate to metabolic profiles. Conclusion: Radiation induces significant changes in metabolic activity and HIF-1alpha expression. These alterations occur on time scales approximating the duration of common radiation treatments (approximately tens of minutes). Further understanding these dynamics has important implications with regard to improvement of therapy and biomarkers of treatment response.

60 APPLIED LIFE SCIENCES↗
NASA NTRS1972

Quantum statistical mechanics of dense partially ionized hydrogen.

The theory of dense hydrogenic plasmas beginning with the two component quantum grand partition function is reviewed. It is shown that ionization equilibrium and molecular dissociation equilibrium can be treated in the same manner with proper consideration of all two-body states. A quantum perturbation expansion is used to give an accurate calculation of the equation of state of the gas for any degree of dissociation and ionization. In this theory, the effective interaction between any two charges is the dynamic screened potential obtained from the plasma dielectric function. We make the static approximation; and we carry out detailed numerical calculations with the bound and scattering states of the Debye potential, using the Beth-Uhlenbeck form of the quantum second virial coefficient. We compare our results with calculations from the Saha equation.

Dewitt, H. E.↗
NASA NTRS1974

Correlations and linkages between the sun and the earth's atmosphere: Needed measurements and observations

A summary of needed measurements and observations is reported to identify the sequence of processes leading from change in solar input to change in tropospheric circulation and weather. Changes in the solar electromagnetic radiation have to be carefully monitored since variations over the solar cycle are small (less than one percent). It is suggested that changes in the ionization at the Pfotzer maximum could influence the formation of thunderstorms by changing the electric potential gradient. This could be checked by measuring the global atmospheric electric field. As an example of spacecraft observations, a worldwide distribution plot of nocturnal thunderstorms compiled from OSO-5 data shown; no obvious correlation with solar data had been found, but the time span of the data is rather limited and more sophisticated observation techniques could be used. Continuous and careful monitoring is recommended of the input of electromagnetic and particle radiation into the earth's atmosphere ozone distributions in the region above 30 km, and wind systems in the mesosphere and lower thermosphere. In addition, special phenomena suspected to be important in the causal chain, such as cirrus cloud formation at high latitudes and thunderstorm activity, should be monitored on a global basis.

Kellogg, W. W.↗
NASA NTRS1976

High efficiency thermionic converter studies

The objective is to improve thermionic converter performance by means of reduced interelectrode losses, greater emitter capabilities, and lower collector work functions until the converter performance level is suitable for out-of-core space reactors and radioisotope generators. Electrode screening experiments have identified several promising collector materials. Back emission work function measurements of a ZnO collector in a thermionic diode have given values less than 1.3 eV. Diode tests were conducted over the range of temperatures of interest for space power applications. Enhanced mode converter experiments have included triodes operated in both the surface ionization and plasmatron modes. Pulsed triodes were studied as a function of pulse length, pulse potential, inert gas fill pressure, cesium pressure, spacing, emitter temperature and collector temperature. Current amplifications (i.e., mean output current/mean grid current) of several hundred were observed up to output current densities of one amp/sq cm. These data correspond to an equivalent arc drop less than 0.1 eV.

Huffman, F. N.↗
NASA NTRS2000

Vertical Shear of the Galactic Interstellar Medium

The detection of UV absorption, 21 cm, H alpha and other diffuse optical emission lines from gas up to ten kiloparsecs above the plane of the Milky Way and other galaxies provides the first, opportunity to probe the rotational properties of the ionized "atmospheres" of galaxies. This rotation has implications for our understanding of the Galactic gravitational potential, angular momentum transport in the Galactic disk, and the maintenance of a Galactic dynamo. The available evidence indicates that gas rotates nearly cylindrically up to a few kiloparsecs. This is in contrast to the expectation that there should be a significant gradient in rotation speed as a function of height assuming a reasonable mass model for the Galaxy. For example, for a vertical cut at galactocentric radius R = 5 kpc in NGC 891 by Rand, the rotation speed is observed to drop by approximately 30 kilometers per second from z = 1 to 5 kpc and is expected to drop by 80 kilometers per second. Magnetic tension forces may resolve this discrepancy. Other possibilities will be examined in the near future.

Benjamin, Robert A.↗