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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 703 records · Page 39
All sourcesNASA NTRSDOE OSTI
NASA NTRS2018

Removal of Carbon Dioxide from Gas Mixtures Using Ion-Exchanged Silicoaluminophosphates

Na.sup.+-SAPO-34 sorbents were ion-exchanged with several individual metal cations for CO.sub.2 absorption at different temperatures (273-348 K) and pressures (<1 atm). In general, the overall adsorption performance of the exchanged materials increased as follows: Ce.sup.3+<Ti.sup.3+<Mg.sup.2+<Ca.sup.2+<Ag.sup.+<Na.sup.+&- lt;Sr.sup.2+. The strontium exchanged materials excelled at low-pressure ranges, exhibiting very sharp isotherms slopes at all temperatures. The Sr.sup.2+ species were responsible for the surface strong interaction and the cations were occupying exposed sites (SII') in the materials Chabazite cages. All the sorbent materials exhibited higher affinity for CO.sub.2 over the other gases tested (i.e., CH.sub.4, H.sub.2, N.sub.2 and O.sub.2) due to strong ion-quadrupole interactions. Sr.sup.2+-SAPO-34 sorbents are by far the best option for CO.sub.2 removal from CH.sub.4 mixtures, especially at low concentrations.

Hernandez-Maldonado, Arturo J↗
DOE OSTI2016

Extreme supernova models for the super-luminous transient ASASSN-15LH

The recent discovery of the unprecedentedly super-luminous transient ASASSN-15lh (or SN 2015L) with its UV-bright secondary peak challenges all the power-input models that have been proposed for super-luminous supernovae. Here we examine some of the few viable interpretations of ASASSN-15lh in the context of a stellar explosion, involving combinations of one or more power inputs. We model the light curve of ASASSN-15lh with a hybrid model that includes contributions from magnetar spin-down energy and hydrogen-poor circumstellar interaction. We also investigate models of pure circumstellar interaction with a massive hydrogen-deficient shell and discuss the lack of interaction features in the observed spectra. We find that, as a supernova, ASASSN-15lh can be best modeled by the energetic core-collapse of an ~40 M ⊙ star interacting with a hydrogen-poor shell of ~20 M ⊙ . The circumstellar shell and progenitor mass are consistent with a rapidly rotating pulsational pair-instability supernova progenitor as required for strong interaction following the final supernova explosion. Additional energy injection by a magnetar with an initial period of 1–2 ms and magnetic field of 0.1–1 × 10 14 G may supply the excess luminosity required to overcome the deficit in single-component models, but this requires more fine-tuning and extreme parameters for the magnetar, as well as the assumption of efficient conversion of magnetar energy into radiation. As a result, we thus favor a single-input model where the reverse shock formed in a strong SN ejecta–circumstellar matter interaction following a very powerful core-collapse SN explosion can supply the luminosity needed to reproduce the late-time UV-bright plateau.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

In situ study of nucleation and growth dynamics of Au nanoparticles on MoS 2 nanoflakes

Two-dimensional (2D) substrates decorated with metal nanoparticles offer new opportunities to achieve high-performance catalytic behavior. However, little is known on how the substrates control the nucleation and growth processes of the nanoparticles. This paper presents the visualization of dynamic nucleation and growth processes of gold nanoparticles on ultrathin MoS 2 nanoflakes by in situ liquid-cell transmission electron microscopy (TEM). The galvanic displacement resulting in Au nuclei formation on MoS 2 was observed in real time inside the liquid cell. We found that the growth mechanism of Au particles on pristine MoS 2 is in between diffusion-limited and reaction-limited, possibly due to the presence of electrochemical Ostwald ripening. A larger size distribution and more orientation variation is observed for the Au particles along the MoS 2 edge than on the interior. Differing from pristine MoS 2 , sulfur vacancies on MoS 2 induce Au particle diffusion and coalescence during the growth process. Density functional theory (DFT) calculations show that the size difference is because the exposed molybdenum atoms at the edge with dangling bonds can strongly interact with Au atoms, whereas sulfur atoms on the MoS 2 interior have no dangling bonds and weakly interact with gold atoms. In addition, S vacancies on MoS 2 generate strong nucleation centers that can promote diffusion and coalescence of Au nanoparticles. Furthermore, the present work provides key insights into the role of 2D materials in controlling the size and orientation of noble metal nanoparticles vital to the design of next generation catalysts.

2D materials↗
DOE OSTI2014

A BLUE POINT SOURCE AT THE LOCATION OF SUPERNOVA 2011DH

We present Hubble Space Telescope (HST) observations of the field of the Type IIb supernova (SN) 2011dh in M51 performed at ≈1161 rest-frame days after explosion using the Wide Field Camera 3 and near-UV filters F225W and F336W. A star-like object is detected in both bands and the photometry indicates it has negative (F225W – F336W) color. The observed object is compatible with the companion of the now-vanished yellow supergiant progenitor predicted in interacting binary models. We consider it unlikely that the SN is undergoing strong interaction and thus estimate that it makes a small contribution to the observed flux. The possibilities of having detected an unresolved light echo or an unrelated object are briefly discussed and judged unlikely. Adopting a possible range of extinction by dust, we constrain parameters of the proposed binary system. In particular, the efficiency of mass accretion onto the binary companion must be below 50%, if no significant extinction is produced by newly formed dust. Further multiband observations are required in order to confirm the identification of the object as the companion star. If confirmed, the companion star would already be dominant in the UV-optical regime, so it would readily provide a unique opportunity to perform a detailed study of its properties.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2011

Vortex structures of a two-component Bose-Einstein condensate for large anisotropies

We calculate the vortex structures of an elongated two-component Bose-Einstein condensate. We study how these structures depend on the intracomponent and intercomponent interaction strengths. We present analytical and numerical results respectively at weak and strong interactions; finding lattices with different interlocking geometries: triangular, square, rectangular, and double core.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Scattering of dark particles with light mediators

We present a treatment of the high energy scattering of dark Dirac fermions from nuclei, mediated by the exchange of a light vector boson. The dark fermions are produced by proton-nucleus interactions in a fixed target and, after traversing shielding that screens out strongly interacting products, appear similarly to neutrino neutral current scattering in a detector. Using the Fermilab experiment E613 as an example, we place limits on a secluded dark matter scenario. Visible scattering in the detector includes both the familiar regime of large momentum transfer to the nucleus (Q 2 ) described by deeply inelastic scattering, as well as small Q 2 kinematics described by the exchanged vector mediator fluctuating into a quark-antiquark pair whose interaction with the nucleus is described by a saturation model. Here, we find that the improved description of the low Q 2 scattering leads to important corrections, resulting in more robust constraints in a regime where a description entirely in terms of deeply inelastic scattering cannot be trusted.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2016

Weak decays of heavy hadrons into dynamically generated resonances

In this study, we present a review of recent works on weak decay of heavy mesons and baryons with two mesons, or a meson and a baryon, interacting strongly in the final state. The aim is to learn about the interaction of hadrons and how some particular resonances are produced in the reactions. It is shown that these reactions have peculiar features and act as filters for some quantum numbers which allow to identify easily some resonances and learn about their nature. The combination of basic elements of the weak interaction with the framework of the chiral unitary approach allow for an interpretation of results of many reactions and add a novel information to different aspects of the hadron interaction and the properties of dynamically generated resonances.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Quantum Matter: Computation Meets Experiments

The past few years have seen tremendous advances in our understanding of strongly interacting quantum systems. By combining progress in theoretical concepts and methods with algorithmic advances, computational methods have shed new light on key open questions in the physics of quantum matter, both for materials with strong electronic correlations and for interacting quantum gases. At the same time, new materials and new techniques have greatly increased the range of experimental information available. This Aspen Winter Conference will bring leading theorists with expertise in a broad range of computational methods together with experimentalists to discuss the potential of new methods, the accomplishments of existing methods and opportunities for future experiment/ theory collaboration. The meeting will focus on a broad set of physics questions of current interest in the field, for which computational methods and experiments have brought or have the potential to bring new insights.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Strong Correlation DMRG and DFT

This project developed new ways to improve computer simulations of materials where electrons interact strongly with each other, a challenge for today’s most widely used method, density functional theory (DFT). We used an exact numerical method, the density matrix renormalization group (DMRG), to create highly accurate reference results for simple model systems, and used these to test DFT, prove when it will converge, and even train machine-learned functionals. We also invented new kinds of localized basis functions (“gausslets” and “multi-sliced gausslets”) and a “sliced-basis” approach that make high-accuracy simulations faster and more practical. These methods were applied to extended hydrogen systems, enabling the direct derivation of accurate low-energy models from first-principles calculations. We also introduced a new formalism, Conditional-Probability DFT, which could bypass traditional approximations. The tools and results from this work, including open-source software releases, will help scientists design and understand complex quantum materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2011

Photon-Photon Interactions via Rydberg Blockade

We develop the theory of light propagation under the conditions of electromagnetically induced transparency in systems involving strongly interacting Rydberg states. Taking into account the quantum nature and the spatial propagation of light, we analyze interactions involving few-photon pulses. We show that this system can be used for the generation of nonclassical states of light including trains of single photons with an avoided volume between them, for implementing photon-photon gates, as well as for studying many-body phenomena with strongly correlated photons.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Revealing the strength of three-nucleon interactions with the proposed Einstein Telescope

Nuclear systems, ranging from atomic nuclei to dense matter probed in neutron stars, are governed by strong interactions. Three-nucleon forces have been found to be a crucial ingredient for the reliable description of these systems. Here, in this work, we explore how astrophysical data on neutron stars and their mergers from current and next-generation observatories will enable us to distinguish nuclear Hamiltonians. In particular, we investigate two different nuclear Hamiltonians that have been adjusted to reproduce two-nucleon scattering data and properties of light nuclei, but differ in the three-nucleon interactions among neutrons. We find that no significant constraints can be obtained from current data, but that the proposed Einstein Telescope could provide strong evidence to distinguish among these Hamiltonians.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2018

Different molecular mechanisms of HTLV-1 and HIV LTR activation by TPA

HTLV-1 and HIV-1 are retroviruses involved in different human diseases. However, following infection, these viruses inter into a latent state. Tax and Tat are regarded as trans-activators of HTLV-1 and HIV-1 respectively. As it known, during the latent state the infected cells contain low Tax and Tat protein levels, so the activation of these viruses must be independent of these proteins. Here we focus on exploring the mechanism of activation of these viruses by 12-O-tetradecanoylphorbol-13-acetate (TPA), which is a potent activator of protein kinase C (PKC) and considered as a stress-inducing agent. Our results showed that short exposure to TPA considerably stimulated only the HIV-1 LTR expression, while long exposure stimulated only the HTLV-1 LTR and that their activation is agonized or antagonized by PKC respectively. It was found that TPA induced interaction between the transcriptional factors Sp1 and P53 producing Sp1-p53 complex which strongly interacted with c-Jun only after short exposure to TPA. In addition, TPA treatment highly induced the expression of CREB which attached to the Sp1-p53 complex mainly after a long exposure to TPA. A strong binding of sp1, p53 and CREB proteins with HTLV-1 LTR and strong binding of NF-κB with HIV-1 LTR were observed after long (24 h) and short (6 h) exposures to TPA respectively by Chip assay. These results support the possibility that sp1, p53 and CREB are involved in the TPA induced HTLV-1 LTR expression while TPA activation of HIV-1 LTR seems to be dependent on PKC activity through the NF-κB pathway.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2022

Influence of the Molecular Structure on the Electrocatalytic Hydrogenation of Carbonyl Groups and H 2 Evolution on Pd

We investigated the electrocatalytic hydrogenation (ECH) of model aldehydes and ketones over carbon supported Pd in aqueous phase. We propose reaction mechanisms based on kinetic measurements and on spectroscopic and electrochemical characterization of the working catalyst. The reaction rates of ECH and of the H 2 evolution reaction (HER) vary with the applied electric potential following trends that strongly depend on the organic substrate. The intrinsic rates of hydrogenation and H 2 evolution are influenced, in opposing ways, by the sorption of the reacting organic substrate. Strong interactions, i.e., higher standard free energies of adsorption of the organic compound, induce high hydrogenation rates but decrease the overall currents. The fast hydrogenation kinetics produces a hydrogen-depleted environment that kinetically hinders the HER and the bulk phase transition of Pd to a H-rich bulk Pd hydride, which is triggered by the applied potential in the absence of reacting organic compounds. As consequence of strong organic-metal interactions, hydrogenation dominates at low overpotential. However, the coverages of organic substrates on the metal surface decrease and the rates of H 2 evolution surpass those of hydrogenation with increasingly negative electric potential. We determined the range of electric potential favoring hydrogenation on Pd and quantitatively deconvoluted the effects of the sorption of the organic compound, and of the rates of proton coupled electron transfers, on the kinetics of both ECH and HER. The results indicate that electrocatalysis offers hydrogenation pathways for polar molecules that are different and, in some cases, faster than those dominating in the absence of an external electric potential.

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

Enhancement of high-temperature selectivity on Cu-SSZ-13 towards NH3-SCR reaction from highly dispersed ZrO2

ZrO2 is introduced as a secondary phase to Cu-SSZ-13 via different approaches and tested for the NH3-SCR reaction. It is shown that the vicinity between the two catalyst phases, i.e., ZrO2 dispersion, influences interaction between copper oxide (CuOx) on Cu-SSZ-13 and ZrO2. A strong interaction is achieved when ZrO2 is formed with high dispersion on Cu-SSZ-13, and leads to the chemical interaction of CuOx and ZrO2 in hydrothermally aged catalysts. The result is formation of a Cu-stabilized t-ZrO2 phase which greatly hinders the non-selective NH3 oxidation due to CuOx. With reduced ZrO2 dispersion and less Cu-SSZ-13 and ZrO2 interaction, the beneficial role of ZrO2 is diminished. This strategy of CuOx passivation is able to significantly enhance the high-temperature selectivity of the state-of-the-art NH3-SCR catalytic system while mitigating the adverse impact of CuOx clusters on the zeolite, potentially enabling higher Cu-content SCR catalysts and improved low-temperature activity.

NH3-SCR, ZrO2, selective catalytic reduction, afte↗
DOE OSTI2023

Robust Interfacial Effect in Multi-interface Environment through Hybrid Reconstruction Chemistry for Enhanced Energy Storage

Electrochemical-oxidation-driven reconstruction has emerged as an efficient approach for developing advanced materials, but the reconstructed microstructure still faces challenges including inferior conductivity, unsatisfying intrinsic activity, and active-species dissolution. In this report we present hybrid reconstruction chemistry that synergistically couples electrochemical oxidation with electrochemical polymerization (EOEP) to overcome these constraints. During the EOEP process, the metal hydroxides undergo rapid reconstruction and dynamically couple with polypyrrole (PPy), resulting in an interface-enriched microenvironment. We observe that the interaction between PPy and the reconstructed metal center (i.e., Mn > Ni, Co) is strongly correlated. Theoretical calculation results demonstrate that the strong interaction between Mn sites and PPy breaks the intrinsic limitation of MnO 2 , rendering MnO 2 with a metallic property for fast charge transfer and enhancing the ion-adsorption dynamics. Operando Raman measurement confirms the promise of EOEP-treated Mn(OH) 2 (E-MO/PPy) to stably work under a 1.2 V potential window. The tailored E-MO/PPy exhibits a high capacitance of 296 F g –1 at a large current density of 100 A g –1 . Here our strategy presents breakthroughs in upgrading the electrochemical reconstruction technique, which enables both activity and kinetics engineering of electrode materials for better performance in energy-related fields.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Simulations of cellulose translocation in the bacterial cellulose synthase suggest a regulatory mechanism for the dimeric structure of cellulose

The processive cycle of the bacterial cellulose synthase (Bcs) includes the addition of a single glucose moiety to the end of a growing cellulose chain followed by the translocation of the nascent chain across the plasma membrane. The mechanism of this translocation and its precise location within the processive cycle are not well understood. In particular, the molecular details of how a polymer (cellulose) whose basic structural unit is a dimer (cellobiose) can be constructed by adding one monomer (glucose) at a time are yet to be elucidated. Here, we have utilized molecular dynamics simulations and free energy calculations to the shed light on these questions. We find that translocation forward by one glucose unit is quite favorable energetically, giving a free energy stabilization of greater than 10 kcal mol-1. In addition, there is only a small barrier to translocation, implying that translocation is not rate limiting within the Bcs processive cycle (given experimental rates for cellulose synthesis in vitro). Perhaps most significantly, our results also indicate that steric constraints at the transmembrane tunnel entrance regulate the dimeric structure of cellulose. Namely, when a glucose molecule is added to the cellulose chain in the same orientation as the acceptor glucose, the terminal glucose freely rotates upon forward motion, thus suggesting a regulatory mechanism for the dimeric structure of cellulose. We characterize both the conserved and non-conserved enzyme-polysaccharide interactions that drive translocation, and find that 20 of the 25 residues that strongly interact with the translocating cellulose chain in the simulations are well conserved, mostly with polar or aromatic side chains. Our results also allow for a dynamical analysis of the role of the so-called 'finger helix' in cellulose translocation that has been observed structurally. Taken together, these findings aid in the elucidation of the translocation steps of the Bcs processive cycle and may be widely relevant to polysaccharide synthesizing or degrading enzymes that couple catalysis with chain translocation.

09 BIOMASS FUELS↗
DOE OSTI2013

Atomic oxygen patterning from a biomedical needle-plasma source

A “plasma needle” is a cold plasma source operating at atmospheric pressure. Such sources interact strongly with living cells, but experimental studies on bacterial samples show that this interaction has a surprising pattern resulting in circular or annular killing structures. This paper presents numerical simulations showing that this pattern occurs because biologically active reactive oxygen and nitrogen species are produced dominantly where effluent from the plasma needle interacts with ambient air. A novel solution strategy is utilised coupling plasma produced neutral (uncharged) reactive species to the gas dynamics solving for steady state profiles at the treated biological surface. Numerical results are compared with experimental reports corroborating evidence for atomic oxygen as a key bactericidal species. Surface losses are considered for interaction of plasma produced reactants with reactive solid and liquid interfaces. Atomic oxygen surface reactions on a reactive solid surface with adsorption probabilities above 0.1 are shown to be limited by the flux of atomic oxygen from the plasma. Interaction of the source with an aqueous surface showed hydrogen peroxide as the dominant species at this interface.

36 MATERIALS SCIENCE↗
NASA NTRS1976

ULF wave generation through particle precipitation induced by VLF transmitters

The paper examines the feasibility of a technique to simulate ULF waves in the ionosphere using controlled particle precipitation. In the proposed model of micropulsation generation, a pulse from a VLF ground transmitter (or satellite transmitter) is injected into the magnetosphere and follows the earth's static magnetic field lines to a region near the magnetic equatorial plane where it begins to interact strongly with energetic electrons through gyroresonance. VLF emissions are produced in the gyroresonance interaction, and numerous energetic electrons are scattered into the loss cone, proceeding down the magnetic field lines and precipitating into the lower ionosphere where they create large-scale enhancements of ionization. The results lend support to the idea of attempting to produce detectable ULF waves by using ground- or satellite-based VLF transmitters.

Bell, T. F.↗