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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 937 records · Page 52
All sourcesNASA NTRSDOE OSTI
NASA NTRS2010

Carbon Isotope Characterization of Organic Intermediaries in Hydrothermal Hydrocarbon Synthesis by Pyrolysis-GC-MS-C-IRMS

We report results of experiments designed to characterize the carbon isotope composition of intermediate organic compounds produced as a result of mineral surface catalyzed reactions. The impetus for this work stems from recently reported detection of methane in the Martian atmosphere coupled with evidence showing extensive water-rock interaction during Martian history. Abiotic formation by Fischer-Tropsch-type (FTT) synthesis during serpentinization reactions may be one possible process responsible for methane generation on Mars, and measurement of carbon and hydrogen isotopes of intermediary organic compounds can help constrain the origin of this methane. Of particular interest within the context of this work is the isotopic composition of organic intermediaries produced on the surfaces of mineral catalysts (i.e. magnetite) during hydrothermal experiments, and the ability to make meaningful and reproducible isotope measurements. Our isotope measurements utilize a unique analytical technique combining Pyrolysis-Gas Chromatograph-Mass Spectrometry-Combustion-Isotope Ratio Mass Specrometry (Py-GC-MS-C-IRMS). Others have conducted similar pyrolysis-IRMS experiments on low molecular weight organic acids (Dias, et al, Organic Geochemistry, 33 [2002]). Our technique differs in that it carries a split of the pyrolyzed GC-separated product to a Thermo DSQ-II quadrupole mass spectrometer as a means of making qualitative and semi-quantitative compositional measurements of the organic compounds. A sample of carboxylic acid (mixture of C1 through C6) was pyrolyzed at 100 XC and passed through the GC-MS-C-IRMS (combusted at 940 XC). In order to test the reliability of our technique we compared the _13C composition of different molecular weight organic acids (from C1 through C6) extracted individually by the traditional sealed-tube cupric oxide combustion (940 XC) method with the _13C produced by our pyrolysis technique. Our data indicate that an average 4.3. +/-0.5. (V-PDB) apparent isotopic fractionation accompanies the pyrolysis extractions. We postulate that this isotope offset could be the result of incomplete thermal desorption during pyrolysis. We are continuing to investigate the reliability of this pyrolysis technique for correcting carbon isotope measurements of mineral surface catalyzed organic compounds.

Socki, Richard A.↗
DOE OSTI2022

Oblique Packing and Tunable Excitonic Coupling in DNA‐Templated Squaraine Rotaxane Dimer Aggregates

Abstract When molecules are aggregated such that their excited states form delocalized excitons, their spatial arrangement, or packing, can be coarsely controlled by templating and finely controlled by chemical substitution; however, challenges remain in controlling their packing on intermediate length scales. Here, we use an approach based on mechanically interlocked molecules to promote an elusive oblique packing arrangement in a series of three squaraine rotaxane dimers. We template the squaraine rotaxane dimers using DNA and observe two excitonically split bands of near‐equal intensity in their absorption spectra – a distinct signature of oblique packing, validated by theoretical modeling of the experimental results. Additional fine control of packing is demonstrated by fluorinating the macrocycle of the rotaxane, which promotes denser packing and stronger excitonic interactions.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Fluctuating Hydrodynamic Methods for Fluid-Structure Interactions in Confined Channel Geometries

Computational methods are developed for the study of fluid-structure interactions subject to thermal fluctuations when conned within channels having slit-like geometry. The methods take into account the hydrodynamic coupling and diusivity of microstructures when influenced by their proximity to no-slip walls. We develop stochastic numerical methods subject to no-slip boundary conditions using a staggered nite volume discretization. We show that by imposing an exact fluctuation-dissipation condition to discretize the stochastic driving elds combined with using an exact projection method to enforce incompressibility is sucient to ensure results consistent with statistical mechanics. We demonstrate our methods by investigating how the proximity of ellipsoidal colloids to the channel wall eects their active hydrodynamic responses and passive diusivity. We also study the collective dynamics of a large number of particles by considering the intermediate scattering functions for the relaxation of density fluctuations. We expect our introduced stochastic computational methods to be applicable broadly to applications in which confinement effects play an important role in the dynamics of microstructures subject to hydrodynamic coupling and thermal fluctuations. uctuations.

Wang, Yaohong↗
DOE OSTI2015

A nanowaveguide platform for collective atom-light interaction

We propose a nanowaveguide platform for collective atom-light interaction through evanescent field coupling. We have developed a 1 cm-long silicon nitride nanowaveguide can use evanescent fields to trap and probe an ensemble of {sup 87}Rb atoms. The waveguide has a sub-micrometer square mode area and was designed with tapers for high fiber-to-waveguide coupling efficiencies at near-infrared wavelengths (750 nm to 1100 nm). Inverse tapers in the platform adiabatically transfer a weakly guided mode of fiber-coupled light into a strongly guided mode with an evanescent field to trap atoms and then back to a weakly guided mode at the other end of the waveguide. The coupling loss is −1 dB per facet (∼80% coupling efficiency) at 760 nm and 1064 nm, which is estimated by a propagation loss measurement with waveguides of different lengths. The proposed platform has good thermal conductance and can guide high optical powers for trapping atoms in ultra-high vacuum. As an intermediate step, we have observed thermal atom absorption of the evanescent component of a nanowaveguide and have demonstrated the U-wire mirror magneto-optical trap that can transfer atoms to the proximity of the surface.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Adding pseudo-observables to the four-lepton experimentalist’s toolbox

Here, the "golden" channel, in which the newly-discovered Higgs boson decays to four leptons by means of intermediate vector bosons, is important for determining the properties of the Higgs boson and for searching for subtle new physics effects. Different approaches exist for parametrizing the relevant Higgs couplings in this channel; here we relate the use of pseudo-observables to methods based on specifying the most general amplitude or Lagrangian terms for the $HVV$ interactions. We also provide projections for sensitivity in this channel in several novel scenarios, illustrating the use of pseudo-observables, and analyze the role of kinematic distributions and (ratios of) rates in such $H\to4\ell$ studies.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2016

Kinetically-constrained ring-polymer molecular dynamics for non-adiabatic chemistries involving solvent and donor–acceptor dynamical effects

We investigate the performance of the recently developed kinetically-constrained ring polymer molecular dynamics (KC-RPMD) method for the description of model condensed-phase electron transfer (ET) reactions in which solvent and donor–acceptor dynamics play an important role. Comparison of KC-RPMD with results from Golden-Rule rate theories and numerically exact quantum dynamics calculations demonstrates that KC-RPMD accurately captures the combination of electronic- and nuclear-dynamical effects throughout the Marcus (intermediate solvent friction) and Zusman (large solvent friction) regimes of ET. It is also demonstrated that KC-RPMD accurately describes systems in which the magnitude of the diabatic coupling depends on the position of a dynamical donor–acceptor mode. In addition to these successes, however, we present an unsurprising failure of KC-RPMD to capture the enhancement of the ET rate in the low solvent friction regime associated with nuclear coherence effects. In this analysis, we re-visit several aspects of the original KC-RPMD formulation, including the form of the kinetic constraint and the choice of the mass of the auxiliary electronic variable. In particular, we introduce a Langevin bath for the auxiliary electronic variable to correct for its unphysically low coupling with the nuclear degrees of freedom. This work demonstrates that the KC-RPMD method is well suited for the direct simulation of non-adiabatic donor–acceptor chemistries associated with many complex systems, including those for which solvent dynamics plays an important role in the reaction mechanism.

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

Gapless spin liquid and pair density wave of the Hubbard model on three-leg triangular cylinders

We study the ground state properties of the Hubbard model on three-leg triangular cylinders using large-scale density-matrix renormalization group simulations. At half-filling, we identify an intermediate gapless spin liquid phase, which has one gapless spin mode and algebraic spin–spin correlations but exponential decay scalar chiral–chiral correlations, between a metallic phase at weak coupling and Mott insulating dimer phase at strong interaction. Upon light doping the gapless spin liquid, the system exhibits power-law charge-density-wave (CDW) correlations but short-range single-particle, spin–spin, and chiral–chiral correlations. Similar to CDW correlations, the superconducting correlations also decay in power-law but oscillate in sign as a function of distance, which is consistent with the striped pair-density wave. When further doping the gapless spin liquid phase or doping the dimer order phase, another phase takes over, which has similar CDW correlations but all other correlations decay exponentially.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2011

Coherently prepared nondegenerate Y-shaped four-level correlated emission laser: A source of tripartite entangled light

A detailed derivation of the master equation of the cavity radiation of a coherently prepared Y-shaped four-level correlated emission laser is presented. The outline of the procedures that can be employed in analytically solving the stochastic differential equations and the rate equations of various correlations are also provided. It is shown that coherently preparing the atoms in the upper two energy levels and the lower level initially can lead to a genuine continuous-variable tripartite entanglement. Moreover, preparing the atoms in the coherent superposition, other than the possible maximum or minimum, of the upper two energy levels, leaving the lower level unpopulated, may lead to a similar observation. With the possibility of the atom at the intermediate energy level to take three different transition roots guided by the induced coherence, this system, in general, is found to encompass versatile options for practical utilization. In particular, coupling at least one of the dipole forbidden transitions by an external radiation is expected to enhance the degree of detectable entanglement.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1993

The accretion stream in intermediate polar binaries

Observations of intermediate polars indicate that the accretion stream encounters an accretion disk soon after leaving the Lagrangian point, but that part of the stream can flow over the disk and couple to the magnetosphere directly. Hence, both disk-fed and diskless accretion occurs.

Hellier, Coel↗
DOE OSTI2017

A Phase-Field Model for the U-Pu-Zr System

Modeling nuclear materials is a multi-scale, multi-physics endeavor. Researchers are currently investigating how bulk material properties are affected by the evolution of microscopic material structures, i.e. microstructures. Development of tools that can mechanistically predict the effects of processes like diffusion and grain growth on properties like thermal conductivity will transform nuclear material design, manufacturing, and use. Intermediate-scale, i.e. mesoscale, modeling is among the most promising tools available for this task. Expedited development of mesoscale models, however, will require structured collaboration between modelers and experimentalists. Coupling these fields promises to improve both model accuracy and experiment design. With these ideas in mind, a mesoscale model of the U-Pu-Zr system is being developed. Its development will accompany a series of experiments involving irradiation of metallic fuel samples.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2012

THE S{sup 4}G PERSPECTIVE ON CIRCUMSTELLAR DUST EXTINCTION OF ASYMPTOTIC GIANT BRANCH STARS IN M100

We examine the effect of circumstellar dust extinction on the near-IR (NIR) contribution of asymptotic giant branch (AGB) stars in intermediate-age clusters throughout the disk of M100. For our sample of 17 AGB-dominated clusters we extract optical-to-mid-IR spectral energy distributions (SEDs) and find that NIR brightness is coupled to the mid-IR dust emission in such a way that a significant reduction of AGB light, of up to 1 mag in the K band, follows from extinction by the dust shell formed during this stage. Since the dust optical depth varies with AGB chemistry (C-rich or O-rich), our results suggest that the contribution of AGB stars to the flux from their host clusters will be closely linked to the metallicity and the progenitor mass of the AGB star, to which dust chemistry and mass-loss rate are sensitive. Our sample of clusters-each the analogue of a {approx}1 Gyr old post-starburst galaxy-has implications within the context of mass and age estimation via SED modeling at high-z: we find that the average {approx}0.5 mag extinction estimated here may be sufficient to reduce the AGB contribution in the (rest-frame) K band from {approx}70%, as predicted in the latest generation of synthesis models, to {approx}35%. Our technique for selecting AGB-dominated clusters in nearby galaxies promises to be effective for discriminating the uncertainties associated with AGB stars in intermediate-age populations that plague age and mass estimation in high-z galaxies.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Proton removal from Br 73 , 75 to Se 72 , 74 at intermediate energies

Herein we report new experimental data for excited states of 72,74 Se obtained from proton removal from 73,75 Br secondary beams on a proton target. The experiments were performed with the Ursinus-NSCL Liquid Hydrogen Target and the combined GRETINA+S800 setup at the Coupled Cyclotron Facility of the National Superconducting Cyclotron Laboratory at Michigan State University. Within uncertainties, the inclusive cross sections for proton removal from 73,75 Br on a proton target are identical suggesting that the same single-particle orbitals contribute to the proton-removal reaction. In addition, details of the partial cross section fragmentation are discussed. The data might suggest that l = 1, 2, 3, and 4 angular momentum transfers are important to understand the population of excited states of 72,74 Se in proton removal. Available data for excited states of 74 Ge populated through the 75 As(d, 3 He) 74 Ge proton-removal reaction in normal kinematics suggest indeed that the fp and sd shell as well as the 1g 9/2 orbital contribute. A comparison to data available for odd-A nuclei supports that the bulk of the spectroscopic strengths could be found at lower energies in the even-even Se isotopes than in, for instance, the even-even Ge isotopes. In addition, the population of high-J states seems to indicate that multi-step processes contribute to proton-removal reactions at intermediate energies in these collective nuclei.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2011

Roles of axial anomaly on neutral quark matter with color superconducting phase

We investigate the effects of the axial-anomaly term with a chiral-diquark coupling on the phase diagram within a two-plus-one-flavor Nambu-Jona-Lasinio model under the charge-neutrality and {beta}-equilibrium constraints. We find that when such constraints are imposed, the new anomaly term plays a quite similar role as the vector interaction does on the phase diagram, which the present authors clarified in a previous work. Thus, there appear several types of phase structures with multiple critical points at low temperature T, although the phase diagrams with intermediate-T critical point(s) are never realized without these constraints even within the same model Lagrangian. This drastic change is attributed to an enhanced interplay between the chiral and diquark condensates due to the anomaly term at finite temperature; the u-d diquark coupling is strengthened by the relatively large chiral condensate of the strange quark through the anomaly term, which in turn definitely leads to the abnormal behavior of the diquark condensate at finite T, inherent to the asymmetric quark matter. We note that the critical point from which the crossover region extends to zero temperature appears only when the strength of the vector interaction is larger than a critical value. We also show that the chromomagnetic instability of the neutral asymmetric homogenous two-flavor color-superconducting phase is suppressed and can be even completely cured by the enhanced diquark coupling due to the anomaly term and/or by the vector interaction.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

End-of-Century Changes in Orographic Precipitation with the Intermediate Complexity Atmospheric Research Model over the Western United States

Abstract Downscaled precipitation projections were created using the Intermediate Complexity Atmospheric Research (ICAR) model over the western United States to increase the physical realism in orographic precipitation changes. End-of-century simulations from eight models in phase 5 of the Coupled Model Intercomparison Project (CMIP5) were downscaled with ICAR and compared to the widely utilized statistically downscaled dataset, localized constructed analogs (LOCAs), to understand where and why projections of cool-season (September–May) precipitation differed. ICAR and LOCA precipitation projections were similar, but their sign differed in hydrologically relevant regions likely due to ICAR’s simulation of microphysics and mesoscale dynamics with high-resolution topography (6 km). In the Pacific Northwest, cool-season precipitation projections from ICAR showed an increase on the windward side of the Cascades and no significant change within the lee. This difference between the windward and leeward side was attributed to reduced zonal wind speeds, allowing more time for microphysical processes within ICAR. This contrast is enhanced by rain’s faster fall speed compared to snow, limiting transport into the lee. Meanwhile, LOCA projected an increase in precipitation across the Cascades. In the Upper Colorado River basin, LOCA projected an increase in precipitation in high elevation regions (>3000 m), but ICAR projected no significant change or a decrease in precipitation. High elevation differences were most evident in the spring and fall and were also attributed to a snow-to-rain transition and dynamical processes that impacted orographic enhancement within ICAR. Idealized, controlled studies are needed to better isolate individual processes, but these results underscore the importance of including microphysics and mesoscale dynamics within regional-scale precipitation projections. Significance Statement A set of global climate model simulations was downscaled using an atmospheric model that contains key physical equations, referred to as Intermediate Complexity Atmospheric Research (ICAR). ICAR was used to examine projected changes in end-of-century cool-season precipitation over mountains in the western United States. Precipitation projections from ICAR were similar to projections that used statistical relationships to downscale climate projections. However, projections differed between ICAR and statistically downscaled datasets in whether they increased, decreased, or stayed the same in specific, hydrologically relevant regions such as the eastern Cascades and high elevation areas of the Upper Colorado River basin. These differences were attributed to the simulation of physical processes in ICAR. The results highlight the importance of kilometer-scale atmospheric processes in regional climate projections.

Currier, William Ryan [NOAA/Physical Sciences Labo↗
DOE OSTI2021

Test of the universality of τ and μ lepton couplings in W-boson decays with the ATLAS detector

The standard model of particle physics encapsulates our best current understanding of physics at the smallest scales. A fundamental axiom of this theory is the universality of the couplings of the different generations of leptons to the electroweak gauge bosons. The measurement of the ratio of the decay rate of W bosons to τ leptons and muons, R ( τ/μ ), constitutes an important test of this axiom. Using 139 fb –1 of proton–proton collisions recorded with the ATLAS detector at a centre-of-mass energy of 13 TeV, we report a measurement of this quantity from di-leptonic $t\overline{t}$ events where the top quarks decay into a W boson and a bottom quark. We can distinguish muons originating from W bosons and those originating from an intermediate τ lepton through the muon transverse impact parameter and differences in the muon transverse momentum spectra. The measured value of R ( τ/μ ) is 0.992 ± 0.013 [± 0.007(stat) ± 0.011(syst)] and is in agreement with the hypothesis of universal lepton couplings as postulated in the standard model. This is the only such measurement from the Large Hadron Collider, so far, and obtains twice the precision of previous measurements.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS2004

Sensitivity of Precipitation in Coupled Land-Atmosphere Models

The project objective was to understand mechanisms by which atmosphere-land-ocean processes impact precipitation in the mean climate and interannual variations, focusing on tropical and subtropical regions. A combination of modeling tools was used: an intermediate complexity land-atmosphere model developed at UCLA known as the QTCM and the NASA Seasonal-to-Interannual Prediction Program general circulation model (NSIPP GCM). The intermediate complexity model was used to develop hypotheses regarding the physical mechanisms and theory for the interplay of large-scale dynamics, convective heating, cloud radiative effects and land surface feedbacks. The theoretical developments were to be confronted with diagnostics from the more complex GCM to validate or modify the theory.

Neelin, David↗
DOE OSTI2016

High resolution spectroscopy of jet cooled phenyl radical: The ν{sub 1} and ν{sub 2} a{sub 1} symmetry C–H stretching modes

A series of CH stretch modes in phenyl radical (C{sub 6}H{sub 5}) has been investigated via high resolution infrared spectroscopy at sub-Doppler resolution (∼60 MHz) in a supersonic discharge slit jet expansion. Two fundamental vibrations of a{sub 1} symmetry, ν{sub 1} and ν{sub 2}, are observed and rotationally analyzed for the first time, corresponding to in-phase and out-of-phase symmetric CH stretch excitation at the ortho/meta/para and ortho/para C atoms with respect to the radical center. The ν{sub 1} and ν{sub 2} band origins are determined to be 3073.968 50(8) cm{sup −1} and 3062.264 80(7) cm{sup −1}, respectively, which both agree within 5 cm{sup −1} with theoretical anharmonic scaling predictions based on density functional B3LYP/6-311g++(3df,3dp) calculations. Integrated band strengths for each of the CH stretch bands are analyzed, with the relative intensities agreeing remarkably well with theoretical predictions. Frequency comparison with previous low resolution Ar-matrix spectroscopy [A. V. Friderichsen et al., J. Am. Chem. Soc. 123, 1977 (2001)] reveals a nearly uniform Δν ≈ + 10-12 cm{sup −1} blue shift between gas phase and Ar matrix values for ν{sub 1} and ν{sub 2}. This differs substantially from the much smaller red shift (Δν ≈ − 1 cm{sup −1}) reported for the ν{sub 19} mode, and suggests a simple physical model in terms of vibrational mode symmetry and crowding due to the matrix environment. Finally, the infrared phenyl spectra are well described by a simple asymmetric rigid rotor Hamiltonian and show no evidence for spectral congestion due to intramolecular vibrational coupling, which bodes well for high resolution studies of other ring radicals and polycyclic aromatic hydrocarbons. In summary, the combination of slit jet discharge methods with high resolution infrared lasers enables spectroscopic investigation of even highly reactive combustion and interstellar radical intermediates under gas phase, jet-cooled (T{sub rot} ≈ 11 K) conditions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Unconventional Pathway in the Gas‐Phase Synthesis of 9 H ‐Fluorene (C 13 H 10 ) via the Radical–Radical Reaction of Benzyl (C 7 H 7 ) with Phenyl (C 6 H 5 )

Abstract The simplest polycyclic aromatic hydrocarbon (PAH) carrying a five‐membered ring—9 H ‐fluorene (C 13 H 10 )—is produced isomer‐specifically in the gas phase by reacting benzyl (C 7 H 7 ⋅) with phenyl (C 6 H 5 ⋅) radicals in a pyrolytic reactor coupled with single photon ionization mass spectrometry. The unconventional mechanism of reaction is supported by theoretical calculations, which first produces diphenylmethane and unexpected 1‐(6‐methylenecyclohexa‐2,4‐dienyl)benzene intermediates (C 13 H 12 ) accessed via addition of the phenyl radical to the ortho position of the benzyl radical. These findings offer convincing evidence for molecular mass growth processes defying conventional wisdom that radical‐radical reactions are initiated through recombination at their radical centers. The structure of 9 H ‐fluorene acts as a molecular building block for complex curved nanostructures like fullerenes and nanobowls providing fundamental insights into the hydrocarbon evolution in high temperature settings.

He, Chao↗