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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 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Systematic exploration of the thermochemistry for a set of peroxy hydroperoxy-alkyl radicals

Here, the thermochemistry of peroxy hydroperoxy-alkyl ($\overline{O}$OQOOH) radicals has a significant influence on the reactivity of fuels and on the formation of highly oxygenated molecules (HOMs) in the atmosphere. Theoretical characterization of these radicals can be arduous due to their molecular size and complex fundamental interactions, such as hydrogen-bonding and torsional anharmonicity, and difficult to validate in the absence of any direct experimental thermochemical data. In this work, we systematically explore the thermochemistry of a set of $\overline{O}$OQOOH radicals with five increasingly affordable approaches with considerations for these interactions. In doing so, we present a novel conformer selection approach suited to predict properties at combustion temperatures. As a corollary, we also highlight the shortcomings in the standard choice of the ground conformer as the reference. The set of molecules is comprised of 149 C 2 -C 8 $\overline{O}$OQOOH radicals, selected to encompass a wide variety of branching and substitution patterns. Comparisons amongst the approaches help quantify the errors arising from various simplifying assumptions. For the largest of these radicals, and with the most affordable approach, final predictions of Gibbs energies are assigned a 2 σ uncertainty of 4 kcal mol -1 in the negative temperature coefficient region.

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

Perturbation of Hydrogen-Bonding Networks over Supported Lipid Bilayers by Poly(allylamine hydrochloride)

Water is vital to many biochemical processes and is necessary for driving fundamental interactions of cell membranes with their external environments, yet it is difficult to probe the membrane/water interface directly and without the use of external labels. Here, we employ vibrational sum frequency generation spectroscopy to understand the role of interfacial water molecules above bilayers formed from zwitterionic (phosphatidylcholine) and anionic (phosphatidylglycerol, PG, and phosphatidylserine, PS) lipids as they are exposed to the common polycation poly(allylamine hydrochloride) (PAH) in 100 mM NaCl. We show that as the concentration of PAH is increased, the interfacial water molecules are irreversibly displaced and find that it requires 10 times more PAH to displace interfacial water molecules from membranes formed from purely zwitterionic lipids when compared to membranes that contain the anionic PG and PS lipids. This outcome is likely due to the difference in (1) the energy with which water molecules are bound to the lipid headgroups, (2) the number of water molecules bound to the headgroups, which is related to the headgroup area, and (3) the electrostatic interactions between the PAH molecules and the negatively charged lipids that are favored when compared to the zwitterionic lipid headgroups. The findings presented here contribute to establishing causal relationships in nanotoxicology and to understanding, controlling, and predicting the initial steps that lead to the lysis of cells exposed to membrane-disrupting polycations or to transfection.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Improving Rare-Earth Mineral Separation with Insights from Molecular Recognition: Functionalized Hydroxamic Acid Adsorption onto Bastnäsite and Calcite

Enhancing the separation of rare-earth elements (REEs) from gangue materials in mined ores requires an understanding of the fundamental interactions driving the adsorption of collector ligands onto mineral interfaces. In this work, we examine five functionalized hydroxamic acid ligands as potential collectors for the REE-containing bastnäsite mineral in froth flotation using density functional theory calculations and a suite of surface-sensitive analytical spectroscopies. These include vibrational sum frequency generation, attenuated total reflectance Fourier transform infrared, Raman, and X-ray photoelectron spectroscopies. Differences in the chemical makeup of these ligands on well-defined bastnäsite and calcite surfaces allow for a systematic relationship connecting the structure to adsorption activity to be framed in the context of interfacial molecular recognition. Here we show how the intramolecular hydrogen bonding of adsorbed ligands requires the inclusion of explicit water solvent molecules to correctly map energetic and structural trends measured by experiments. We anticipate that the results and insights from this work will motivate and inform the design of improved flotation collectors for REE ores.

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

Au and Pt Remain Unoxidized on a CeO 2 -Based Catalyst during the Water–Gas Shift Reaction

The active form of Au and Pt in CeO 2 based catalysts for the WGS reaction is an issue that although it has been widely studied remains unclear. On one hand, ionic species might be responsible of weakening the Ce-O bonds increasing the oxygen mobility and WGS activity. On the other hand, the close contact of Au or Pt atoms with CeO 2 oxygen vacancies at the metal/CeO 2 interface might provide the active sites for an efficient reaction. In this work, by using in-situ X-ray absorption spectroscopy, we demonstrate that both Au and Pt remain unoxidized during the reaction. Here, remarkable differences involving the dynamics established by both species under WGS atmospheres were recognized. For the pre-reduced Pt catalyst, an increase of the conversion coincided with a re-structuration of the Pt atoms into cuboctahedrical metallic particles without significant variations on the overall particle size. Contrary to the relatively static behavior of Pt 0 , Au 0 nanoparticles exhibited a sequence of particle splitting and agglomeration whilst maintaining a zero oxidation state, even though not being located in a metallic environment during the process. High WGS activity was obtained when Au atoms were surrounded by oxygen. The fact that Au preserves its unoxidized state indicates that the chemical interaction between Au and oxygen must be necessarily electrostatic being such electrostatic interaction fundamental for a top performance in the WGS process.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Emerging magnetism and anomalous Hall effect in iridate–manganite heterostructures

We know strong Coulomb repulsion and spin–orbit coupling to give rise to exotic physical phenomena in transition metal oxides. Initial attempts to investigate systems, where both of these fundamental interactions are comparably strong, such as 3d and 5d complex oxide superlattices, have revealed properties that only slightly differ from the bulk ones of the constituent materials. Furthermore, we observe that the interfacial coupling between the 3d antiferromagnetic insulator SrMnO 3 and the 5d paramagnetic metal SrIrO 3 is enormously strong, yielding an anomalous Hall response as the result of charge transfer driven interfacial ferromagnetism. Our findings show that low dimensional spin–orbit entangled 3d–5d interfaces provide an avenue to uncover technologically relevant physical phenomena unattainable in bulk materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Experimental demonstration of photon upconversion via cooperative energy pooling

Photon upconversion is a fundamental interaction of light and matter that has applications in fields ranging from bioimaging to microfabrication. However, all photon upconversion methods demonstrated thus far involve challenging aspects, including requirements of high excitation intensities, degradation in ambient air, requirements of exotic materials or phases, or involvement of inherent energy loss processes. Here we experimentally demonstrate a mechanism of photon upconversion in a thin film, binary mixture of organic chromophores that provides a pathway to overcoming the aforementioned disadvantages. This singlet-based process, called Cooperative Energy Pooling (CEP), utilizes a sensitizer-acceptor design in which multiple photoexcited sensitizers resonantly and simultaneously transfer their energies to a higher-energy state on a single acceptor. Data from this proof-of-concept implementation is fit by a proposed model of the CEP process. As a result, design guidelines are presented to facilitate further research and development of more optimized CEP systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Measurement of matter–antimatter differences in beauty baryon decays

Differences in the behaviour of matter and antimatter have been observed in K and B meson decays, but not yet in any baryon decay. Such differences are associated with the non-invariance of fundamental interactions under the combined charge-conjugation and parity transformations, known as CP violation. Here, using data from the LHCb experiment at the Large Hadron Collider, we search for CP-violating asymmetries in the decay angle distributions of Λ$^0_b$ baryons decaying to pπ - π + π - and pπ - K + K - final states. These four-body hadronic decays are a promising place to search for sources of CP violation both within and beyond the standard model of particle physics. We find evidence for CP violation in Λ$^0_b$ to pπ - π + π - decays with a statistical significance corresponding to 3.3 standard deviations including systematic uncertainties. This represents the first evidence for CP violation in the baryon sector.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Chemical design of electronic and magnetic energy scales of tetravalent praseodymium materials

Lanthanides in the trivalent oxidation state are typically described using an ionic picture that leads to localized magnetic moments. The hierarchical energy scales associated with trivalent lanthanides produce desirable properties for e.g., molecular magnetism, quantum materials, and quantum transduction. Here, we show that this traditional ionic paradigm breaks down for praseodymium in the tetravalent oxidation state. Synthetic, spectroscopic, and theoretical tools deployed on several solid-state Pr 4+ -oxides uncover the unusual participation of 4f orbitals in bonding and the anomalous hybridization of the 4f 1 configuration with ligand valence electrons, analogous to transition metals. The competition between crystal-field and spin-orbit-coupling interactions fundamentally transforms the spin-orbital magnetism of Pr 4+ , which departs from the J eff = 1/2 limit and resembles that of high-valent actinides. Our results show that Pr 4+ ions are in a class on their own, where the hierarchy of single-ion energy scales can be tailored to explore new correlated phenomena in quantum materials.

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

The ISOLDE facility and the HIE-HISOLDE project: Recent highlights

The ISOLDE facility at CERN has as objective the production, study and research of nuclei far from stability. The facility provides low energy radioactive beams and post-accelerated beams. In the last 45 years the ISOLDE facility has gathered unique expertise in research with radioactive beams. Over 700 isotopes of more than 70 elements have been used in a wide range of research domains, including cutting edge studies in nuclear structure, atomic physics, nuclear astrophysics, and fundamental interactions. These nuclear probes are also used to do frontier research in solid state and life sciences. There is an on-going upgrade of the facility, the HIE-ISOLDE project, which aims to improve the ISOLDE capabilities in a wide front, from an energy increase of the post-accelerated beam to improvements in beam quality and beam purity. The first phase of HIE-ISOLDE will start for physics in the autumn of 2015 with an upgrade of energy for all post-accelerated ISOLDE beams up to 5.5 MeV/u. In this contribution the most recent highlights of the facility are presented.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Efficient charge-breeding of helium-6 in an EBIT for precision measurement of the beta-neutrino correlation

The precise determination of the beta-neutrino correlation in the decay of radioactive nuclei is an important tool in the effort to probe fundamental interactions for possible deviation from the Standard Model of particles and fields. In order to realize this, a novel scheme for precision measurement of such correlation in the decay of radioactive helium-6 (half-life 0.8 s) using an electrostatic ion beam trap (EIBT) is being constructed at the Weizmann Institute. Efficient ionization of the expected weak flux of helium-6, together with a bunching characteristic suitable for injection into the EIBT, is thereby essential. Both of these requirements are optimally met by an electron beam ion source/trap (EBIT). In this contribution we present the design of a modified DREEBIT (Dresden EBIT) featuring a direct, nearly closed gas intake into the drift tube assembly for maximum trapping and ionization efficiency for low flux rates, without diminishing the bunching phase space of the EBIT. First tests already indicate significant ion production at a minimal gas flow rate observable by a marginal pressure increase that is close to the detection limit of a Leybold extractor gauge located in close proximity to the drift tube assembly. This is a necessary precondition in order to exploit even tiny amounts of rare isotopes.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

A guide to designing future ground-based cosmic microwave background experiments

In this follow-up work to the high energy physics Community Summer Study 2013 (aka SNOWMASS), we explore the scientific capabilities of a future Stage IV cosmic microwave background polarization experiment under various assumptions on detector count, resolution, and sky coverage. We use the Fisher matrix technique to calculate the expected uncertainties of cosmological parameters in νΛCDM that are especially relevant to the physics of fundamental interactions, including neutrino masses, effective number of relativistic species, dark energy equation of state, dark matter annihilation, and inflationary parameters. To further chart the landscape of future cosmology probes, we include forecasted results from the baryon acoustic oscillation signal as measured by Dark Energy Spectroscopic Instrument to constrain parameters that would benefit from low redshift information. We find the following best 1σ constraints: σ(M {sub ν}) = 15 meV, σ(N {sub eff}) = 0.0156, dark energy figure of merit = 303, σ(p {sub ann}) = 0.00588 × 3 × 10{sup –26} cm{sup 3} s{sup –1} GeV{sup –1}, σ(Ω {sub K}) = 0.00074, σ(n{sub s} ) = 0.00110, σ(α {sub s}) = 0.00145, and σ(r) = 0.00009. We also detail the dependencies of the parameter constraints on detector count, resolution, and sky coverage.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

ON THE MAGNETIC FIELD OF PULSARS WITH REALISTIC NEUTRON STAR CONFIGURATIONS

We have recently developed a neutron star model fulfilling global and not local charge neutrality, both in the static and in the uniformly rotating cases. The model is described by the coupled Einstein-Maxwell-Thomas-Fermi equations, in which all fundamental interactions are accounted for in the framework of general relativity and relativistic mean field theory. Uniform rotation is introduced following Hartle's formalism. We show that the use of realistic parameters of rotating neutron stars, obtained from numerical integration of the self-consistent axisymmetric general relativistic equations of equilibrium, leads to values of the magnetic field and radiation efficiency of pulsars that are very different from estimates based on fiducial parameters that assume a neutron star mass M = 1.4 M {sub ☉}, radius R = 10 km, and moment of inertia I = 10{sup 45} g cm{sup 2}. In addition, we compare and contrast the magnetic field inferred from the traditional Newtonian rotating magnetic dipole model with respect to the one obtained from its general relativistic analog, which takes into account the effect of the finite size of the source. We apply these considerations to the specific high-magnetic field pulsar class and show that, indeed, all of these sources can be described as canonical pulsars driven by the rotational energy of the neutron star, and have magnetic fields lower than the quantum critical field for any value of the neutron star mass.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2019

All the fun of the FAIR: fundamental physics at the facility for antiproton and ion research

The Facility for Antiproton and Ion Research (FAIR) will be the accelerator-based flagship research facility in many basic sciences and their applications in Europe for the coming decades. FAIR will open up unprecedented research opportunities in hadron and nuclear physics, in atomic physics and nuclear astrophysics as well as in applied sciences like materials research, plasma physics and radiation biophysics with applications towards novel medical treatments and space science. FAIR is currently under construction as an international facility at the campus of the GSI Helmholtzzentrum for Heavy-Ion Research in Darmstadt, Germany. While the full science potential of FAIR can only be harvested once the new suite of accelerators and storage rings is completed and operational, some of the experimental detectors and instrumentation are already available and will be used starting in summer 2018 in a dedicated research program at GSI, exploiting also the significantly upgraded GSI accelerator chain. In conclusion, the current manuscript summarizes how FAIR will advance our knowledge in various research fields ranging from a deeper understanding of the fundamental interactions and symmetries in nature to a better understanding of the evolution of the Universe and the objects within.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2018

Exploring cosmic origins with CORE: Survey requirements and mission design

Future observations of cosmic microwave background (CMB) polarisation have the potential to answer some of the most fundamental questions of modern physics and cosmology, including: what physical process gave birth to the Universe we see today? What are the dark matter and dark energy that seem to constitute 95% of the energy density of the Universe? Do we need extensions to the standard model of particle physics and fundamental interactions? Is the ΛCDM cosmological scenario correct, or are we missing an essential piece of the puzzle? In this paper, we list the requirements for a future CMB polarisation survey addressing these scientific objectives, and discuss the design drivers of the COREmfive space mission proposed to ESA in answer to the "M5" call for a medium-sized mission. The rationale and options, and the methodologies used to assess the mission's performance, are of interest to other future CMB mission design studies. COREmfive has 19 frequency channels, distributed over a broad frequency range, spanning the 60–600 GHz interval, to control astrophysical foreground emission. The angular resolution ranges from 2' to 18', and the aggregate CMB sensitivity is about 2 μK∙arcmin. The observations are made with a single integrated focal-plane instrument, consisting of an array of 2100 cryogenically-cooled, linearly-polarised detectors at the focus of a 1.2-m aperture cross-Dragone telescope. The mission is designed to minimise all sources of systematic effects, which must be controlled so that no more than 10 -4 of the intensity leaks into polarisation maps, and no more than about 1% of E-type polarisation leaks into B-type modes. COREmfive observes the sky from a large Lissajous orbit around the Sun-Earth L2 point on an orbit that offers stable observing conditions and avoids contamination from sidelobe pick-up of stray radiation originating from the Sun, Earth, and Moon. The entire sky is observed repeatedly during four years of continuous scanning, with a combination of three rotations of the spacecraft over different timescales. With about 50% of the sky covered every few days, this scan strategy provides the mitigation of systematic effects and the internal redundancy that are needed to convincingly extract the primordial B-mode signal on large angular scales, and check with adequate sensitivity the consistency of the observations in several independent data subsets. COREmfive is designed as a "near-ultimate" CMB polarisation mission which, for optimal complementarity with ground-based observations, will perform the observations that are known to be essential to CMB polarisation science and cannot be obtained by any other means than a dedicated space mission. It will provide well-characterised, highly-redundant multi-frequency observations of polarisation at all the scales where foreground emission and cosmic variance dominate the final uncertainty for obtaining precision CMB science, as well as 2' angular resolution maps of high-frequency foreground emission in the 300–600 GHz frequency range, essential for complementarity with future ground-based observations with large telescopes that can observe the CMB with the same beamsize.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Development of Bayesian analysis program for extraction of polarisation observables at CLAS

At the mass scale of a proton, the strong force is not well understood. Various quark models exist, but it is important to determine which quark model(s) are most accurate. Experimentally, finding resonances predicted by some models and not others would give valuable insight into this fundamental interaction. Several labs around the world use photoproduction experiments to find these missing resonances. The aim of this work is to develop a robust Bayesian data analysis program for extracting polarisation observables from pseudoscalar meson photoproduction experiments using CLAS at Jefferson Lab. This method, known as nested sampling, has been compared to traditional methods and has incorporated data parallelisation and GPU programming. It involves an event-by-event likelihood function, which has no associated loss of information from histogram binning, and results can be easily constrained to the physical region. One of the most important advantages of the nested sampling approach is that data from different experiments can be combined and analysed simultaneously. Results on both simulated and previously analysed experimental data for the K{sup +}Λ channel will be discussed.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2014

The Heavy Photon Search experiment at Jefferson Laboratory

The Heavy Photon Search experiment (HPS) at Jefferson Laboratory will search for a new U(1) massive gauge boson, or "heavy-photon", mediator of a new fundamental interaction, called "dark-force", that couples to ordinary photons through kinetic mixing. HPS has sensitivity in the mass range 20 MeV – 1 GeV and coupling epsilon2 between 10 -5 and 10 -10 . The HPS experiment will look for the e+e- decay of the heavy photon, by resonance search and detached vertexing, in an electron beam fixed target experiment. HPS will use a compact forward spectrometer, which employs silicon microstrip detectors for vertexing and tracking, and a PbWO4 electromagnetic calorimeter for energy measurement and fast triggering.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

CeNTREX: a new search for time-reversal symmetry violation in the 205 Tl nucleus

The Cold molecule Nuclear Time-Reversal EXperiment (CeNTREX) is a new effort aiming for a significant increase in sensitivity over the best present upper bounds on the strength of hadronic time reversal (T) violating fundamental interactions. The experimental signature will be shifts in nuclear magnetic resonance frequencies of 205 Tl in electrically-polarized thallium fluoride (TlF) molecules. Here we describe the motivation for studying these T-violating interactions and for using TlF to do so. To achieve higher sensitivity than earlier searches for T-violation in TlF, CeNTREX uses a cryogenic molecular beam source, optical state preparation and detection, and modern methods of coherent quantum state manipulation. Details of the measurement scheme and the current state of the apparatus are presented, with quantitative measurements of the TlF beam. Lastly, the estimated sensitivity and methods to control systematic errors are discussed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗