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

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At least 847 records · Page 47
All sourcesNASA NTRSDOE OSTI
DOE OSTI2012

Upgrade scenario for the RHIC collimation system

The RHIC collimation system is used to reduce background levels in both STAR and PHENIX detectors. With a push for higher luminosity in the near future, it becomes critical to check if and how the level of performance of the collimators can be improved. The following reviews a proposal for additional collimators placed further downstream of the current system and designed to intercept the tertiary halo coming out of the IR8 insertion before it can reach the triplet quadrupoles in either STAR or PHENIX. Simulations have been peformed to quantify the efficiency of additional collimator jaws in RHIC. Each figure presented in this article clearly shows that the additional mask collimators provide the expected reduction in losses around the machine, and especially to the incoming triplet to the STAR experiment (IP6), for the Yellow beam as much as for the Blue beam. Looking at compiled statistics for all three working point cases studied, proton losses around the machine are reduced by roughly one order of magnitude: at most a factor 30 for magnet losses, and at most a factor 40 for losses in spaces between magnets.

43 PARTICLE ACCELERATORS↗
DOE OSTI2016

PROXIMA CENTAURI AS A BENCHMARK FOR STELLAR ACTIVITY INDICATORS IN THE NEAR-INFRARED

A new generation of dedicated Doppler spectrographs will attempt to detect low-mass exoplanets around mid- to late M stars at near-infrared (NIR) wavelengths, where those stars are brightest and have the most Doppler information content. A central requirement for the success of these instruments is to properly measure the component of radial velocity (RV) variability contributed by stellar magnetic activity and to account for it in exoplanet models of RV data. The wavelength coverage for many of these new instruments will not include the Ca ii H and K or H α lines, the most frequently used absorption-line tracers of magnetic activity. Thus, it is necessary to define and characterize NIR activity indicators for mid- to late M stars in order to provide simultaneous activity metrics for NIR RV data. We have used the high-cadence UVES observations of the M5.5 dwarf Proxima Centauri from Fuhrmeister et al. to compare the activity sensitivity of eight NIR atomic lines to that of H α . We find that equivalent-width-type measurements of the NIR K i doublet and the Ca ii NIR triplet are excellent proxies for the canonical optical tracers. The Ca ii triplet will be acquired by most of the new and upcoming NIR Doppler spectrographs, offering a common, reliable indicator of activity.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

CHROMOSPHERIC MODELS AND THE OXYGEN ABUNDANCE IN GIANT STARS

Realistic stellar atmospheric models of two typical metal-poor giant stars in Omega Centauri, which include a chromosphere (CHR), influence the formation of optical lines of O i: the forbidden lines (λ6300, λ6363) and the infrared triplet (λλ7771−7775). One-dimensional semi-empirical non-local thermodynamic equilibrium (LTE) models are constructed based on observed Balmer lines. A full non-LTE formulation is applied for evaluating the line strengths of O i, including photoionization by the Lyman continuum and photoexcitation by Lyα and Lyβ. Chromospheric models (CHR) yield forbidden oxygen transitions that are stronger than those in radiative/convective equilibrium (RCE) models. The triplet oxygen lines from high levels also appear stronger than those produced in an RCE model. The inferred oxygen abundance from realistic CHR models for these two stars is decreased by factors of ∼3 as compared to values derived from RCE models. A lower oxygen abundance suggests that intermediate-mass AGB stars contribute to the observed abundance pattern in globular clusters. A change in the oxygen abundance of metal-poor field giants could affect models of deep mixing episodes on the red giant branch. Changes in the oxygen abundance can impact other abundance determinations that are critical to astrophysics, including chemical tagging techniques and galactic chemical evolution.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2012

Emittance and Phase Space Tomography for the Fermilab Linac

The Fermilab Linac delivers a variable intensity, 400-MeV beam to the MuCool Test Area experimental hall via a beam line specifically designed to facilitate measurements of the Linac beam emittance and properties. A 10 m, dispersion-free and magnet-free straight utilizes an upstream quadrupole focusing triplet in combination with the necessary in-straight beam diagnostics to fully characterize the transverse beam properties. Since the Linac does not produce a strictly elliptical phase space, tomography must be performed on the profile data to retrieve the actual particle distribution in phase space. This is achieved by rotating the phase space distribution using different waist focusing conditions of the upstream triplet and performing a deconvolution of the profile data. Preliminary measurements using this diagnostic section are reported here. These data represent a first-pass measurement of the Linac emittance based on various techniques. It is clear that the most accurate representation of the emittance is given by the 3-profile approach. Future work will entail minimizing the beam spot size on MW5 to test and possibly improve the accuracy of the 2-profile approach. The 95% emittance is {approx} 18{pi} in the vertical and {approx} 13{pi} in the horizontal, which is especially larger than anticipated - 8-10{pi} was expected. One possible explanation is that the entire Linac pulse is extracted into the MTA beamline and during the first few microseconds, the feed forward and RF regulation are not stable. This may result in a larger net emittance observed versus beam injected into Booster, where the leading part of the Linac beam pulse is chopped. Future studies will clearly entail a measurement of the emittance vs. pulse length. One additional concern is that the Linac phase space is most likely aperture-defined and non-elliptical in nature. A non-elliptical phase-space determination would require a more elaborate analysis and provide another explanation of the large emittance measured.

43 PARTICLE ACCELERATORS↗
DOE OSTI2015

Optical, Electrical, and Magnetic Studies of Organic Solar Cells Based on Low Bandgap Copolymer with Spin ½ Radical Additives

The charge photogeneration and recombination processes in organic photovoltaic solar cells based on blend of the low bandgap copolymer, PTB7 (fluorinated poly‐thienothiophene‐benzodithiophene) with C60‐PCBM using optical, electrical, and magnetic measurements in thin films and devices is studied. A variety of steady state optical and magneto‐optical techniques were employed, such as photoinduced absorption (PA), magneto‐PA, doping‐induced absorption, and PA‐detected magnetic resonance (PADMR); as well as picosecond time‐resolved PA. The charge polarons and triplet exciton dynamics in films of pristine PTB7, PTB7/fullerene donor–acceptor (D–A) blend is followed. It is found that a major loss mechanism that limits the power conversion efficiency (PCE) of PTB7‐based solar cell devices is the “back reaction” that leads to triplet exciton formation in the polymer donor from the photogenerated charge‐transfer excitons at the D–A interfaces. A method of suppressing this “back reaction” by adding spin½ radicals Galvinoxyl to the D–A blend is presented; this enhances the cell PCE by ≈30%. The same method is not effective for cells based on PTB7/C70‐PCBM blend, where high PCE is reached even without Galvinoxyl radical additives.

Basel, Tek↗
DOE OSTI2020

Antiferromagnetic Inverse Spinel Oxide LiCoVO 4 with Spin-Polarized Channels for Water Oxidation

Exploring highly efficient catalysts for the oxygen evolution reaction (OER) is essential for water electrolysis. Cost-effective transition-metal oxides with reasonable activity are raising attention. Recently, OER reactants' and products' differing spin configurations have been thought to cause slow reaction kinetics. Catalysts with magnetically polarized channels could selectively remove electrons with opposite magnetic moment and conserve overall spin during OER, enhancing triplet state oxygen molecule evolution. Herein, antiferromagnetic inverse spinel oxide LiCoVO 4 is found to contain d 7 Co 2+ ions that can be stabilized under active octahedral sites, possessing high spin states S = 3/2 (t 2g 5 e g 2 ). With high spin configuration, each Co 2+ ion has an ideal magnetic moment of 3 µ B , allowing the edge-shared Co 2+ octahedra in spinel to be magnetically polarized. Density functional theory simulation results show that the layered antiferromagnetic LiCoVO 4 studied contains magnetically polarized channels. The average magnetic moment (µ ave ) per transition-metal atom in the spin conduction channel is around 2.66 µ B . Such channels are able to enhance the selective removal of spin-oriented electrons from the reactants during the OER, which facilitates the accumulation of appropriate magnetic moments for triplet oxygen molecule evolution. Finally, the LiCoVO 4 reported has been identified as an oxide catalyst with excellent OER activity.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Charge Transfer Processes in OPV Materials as Revealed by EPR Spectroscopy

Understanding charge separation and charge transport at a molecular level is crucial for improving the efficiency of organic photovoltaic (OPV) cells. Under illumination of Bulk Heterojunction (BHJ) blends of polymers and fullerenes, various paramagnetic species are formed including polymer and fullerene radicals, radical pairs, and photoexcited triplet states. Light-induced Electron Paramagnetic Resonance (EPR) spectroscopy is ideally suited to study these states in BHJ due to its selectivity in probing the paramagnetic intermediates. Some advanced EPR techniques like light-induced ENDOR spectroscopy and pulsed techniques allow the determination of hyperfine coupling tensors, while high-frequency EPR allows the EPR signals of the individual species to be resolved and their g-tensors to be determined. In these magnetic resonance parameters reveal details about the delocalization of the positive polaron on the various polymer donors which is important for the efficient charge separation in BHJ systems. Time-resolved EPR can contribute to the study of the dynamics of charge separation, charge transfer and recombination in BHJ by probing the unique spectral signatures of charge transfer and triplet states. Furthermore, the potential of the EPR also allows characterization of the intermediates and products of BHJ degradation.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Gas-Phase Synthesis of the Benzyl Radical (C 6 H 5 CH 2 )

Dicarbon ($C_2$), the simplest bare carbon molecule, is ubiquitous in the interstellar medium and in combustion flames. A gas-phase synthesis is presented of the benzyl radical ($C_6H_5CH_2$) by the crossed molecular beam reaction of dicarbon, $C_2(X^1Σ_g^+, a^3Π_u$), with 2-methyl-1,3-butadiene (isoprene; $C_5H_8$; X 1 A') accessing the triplet and singlet $C_7H_8$ potential energy surfaces (PESs) under single collision conditions. The experimental data combined with ab initio and statistical calculations reveal the underlying reaction mechanism and chemical dynamics. On the singlet and triplet surfaces, the reactions involve indirect scattering dynamics and are initiated by the barrierless addition of dicarbon to the carbon–carbon double bond of the 2-methyl-1,3-butadiene molecule. These initial addition complexes rearrange via multiple isomerization steps, leading eventually to the formation of $C_7H_7$ radical species through atomic hydrogen elimination. The benzyl radical ($C_6H_5CH_2$), the thermodynamically most stable $C_7H_7$ isomer, is determined as the major product.

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

The origin of the reactivity of the Criegee intermediate: implications for atmospheric particle growth

The electronic structure of the simplest Criegee intermediate (H₂COO) is practically that of a closed shell. On the biradical scale (β) from 0 (pure closed shell) to 1 (pure biradical) it registers a mere β=0.10, suggesting that a Lewis structure of a H₂C=O δ+ -O δ- zwitterion best describes its ground electronic state. However, this picture of a nearly inert closed shell contradicts its rich atmospheric reactivity. It is the mixing of its ground with the first triplet excited state, which is a pure biradical state of the type H₂C•-O-O•, that is responsible for the formation of strongly bound products during reactions inducing atmospheric particle growth. This work was supported by the US Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences. Pacific Northwest National Laboratory (PNNL) is a multiprogram national laboratory operated for DOE by Battelle. This research also used resources of the National Energy Research Scientific Computing Center, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231.

Miliordos, Evangelos↗
DOE OSTI2024

On‐Surface Synthesis and Determination of the Open‐Shell Singlet Ground State of Tridecacene**

Abstract The character of the electronic structure of acenes has been the subject of longstanding discussion. However, convincing experimental evidence of their open‐shell character has so far been missing. Here, we present the on‐surface synthesis of tridecacene molecules by thermal annealing of octahydrotridecacene on a Au(111) surface. We characterized the electronic structure of the tridecacene by scanning probe microscopy, which reveals the presence of an inelastic signal at 126 meV. We attribute the inelastic signal to spin excitation from the singlet diradical ground state to the triplet excited state. To rationalize the experimental findings, we carried out many‐body ab initio calculations as well as model Hamiltonians to take into account the effect of the metallic substrate. Moreover, we provide a detailed analysis of how the dynamic electron correlation and virtual charge fluctuation between the molecule and metallic surface reduces the singlet‐triplet band gap. Thus, this work provides the first experimental confirmation of the magnetic character of tridecacene.

Chemistry↗
DOE OSTI2020

Room‐Temperature Phosphorescent Platinum(II) Alkynyls with Microsecond Lifetimes Bearing a Strong‐Field Pincer Ligand

Abstract The use of organometallic triplet emitters in organic light emitting diodes (OLEDs) is motivated by the premise of efficient intersystem crossing leading to unit internal quantum efficiencies. However, since most devices are based on solid‐state components, an inherent limitation to square‐planar platinum(II) phosphors is their tendency toward aggregation‐based quenching. Here, a new class of emissive, four‐coordinate Pt II species based on the bisimidazolyl carbazolide (BIMCA) ligand is introduced, which displays highly efficient, long‐lived solid‐state phosphorescence at room temperature. A set of four BIMCAPt phenyl acetylides were synthesized that emit in the green ( λ max =507–540 nm) with >60 % quantum yield and millisecond lifetimes. The structures of the resulting species reveal a non‐planar structure imposed by steric clashes between BIMCA and the iodo or alkynyl co‐ligand. Ground‐state and photophysical characterization are presented. Density functional theory calculations indicate that the BIMCA ligand dominates the frontier orbitals along with the first Franck–Condon singlet and triplet excited states.

Liska, Tadeas↗
DOE OSTI2024

Directly Fused Porphyrin‐Tetracyanopentacenequinone Conjugates: Role of the Cross‐Conjugated, Powerful Electron Acceptor in Promoting Highly Efficient Charge Separation

Tetracyanopentacenequinone, a powerful electron acceptor, is fused directly to the porphyrin π-system to create a new class of donor-acceptor conjugates. Owing to the direct fusion and electron-deficient property of tetracyanopentacenequinone, strong intramolecular charge transfer both in the ground and excited states was witnessed. As a control, porphyrin fused with pentacenequinone was also investigated. Upon complete spectral and electrochemical characterization, the excited state properties were initially probed by time-dependent DFT studies, and the occurrence of electron transfer from different excited states was established. Free-energy calculations revealed higher exothermic electron transfer (>600 mV) than the control pentacenequinone-porphyrin systems. Pump-probe studies covering broad spatial and temporal regions revealed efficient excited state charge separation. This was unlike the control pentacenequinone-porphyrin system, where slow charge separation was witnessed only in the case of the zinc derivatives but not the free-base ones, followed by the populating of the triplet excited state. The lifetimes of the charge-separated states ranged between 30–500 ps depending on the solvent and metal ion in the porphyrin cavity. Nanosecond transient absorption studies established the charge recombination path to populate the triplet state of porphyrin or directly to the ground state as a function of solvent polarity and the nature of the conjugate. Furthermore, the significance of cross-conjugated tetracyanopentacenequinone fused directly to the porphyrin π system in promoting highly exothermic and efficient charge separation, irrespective of its cross conjugation, is borne out from this study.

Cross conjugation↗
DOE OSTI2025

Photodetachment Dynamics and Structural Flexibility of Undercoordinated Iridium Halides IrCl n − (n = 3−5): An Experimental and Theoretical Investigation

Three undercoordinated iridium chloride anions, IrCl n − (n = 3–5), and their neutral counterparts were investigated by cryogenic anion photoelectron spectroscopy and theoretical calculations. Photodetachment of IrCl n − leads to the formation of the corresponding neutral complex, i.e., a triplet ground state for n = 3, a quartet for n = 4, and close-lying singlet and triplet for n = 5. The vertical detachment energies are determined to be 3.89, 4.98, and 5.14 eV for n = 3, 4, and 5, respectively, revealing superhalogen anion properties with increasing electron detachment energies as chloride ligands added. The IrCl 3 − spectrum features an extremely broad, lowest electron binding energy band, attributed to resonant autodetachment with prominent non-Franck–Condon profiles. In IrCl 5 − , detachment prompts a d-orbital rearrangement that drives a structural transformation from a twisted square-based pyramidal to a trigonal–bipyramidal geometry in the singlet state. In conclusion, these findings provide insights into the electronic and structural adaptability of iridium halides, advancing our understanding of ligand exchange reactions and dissociative stability in transition metal complexes.

Tang, Peng [East China Normal Univ. (ECNU), Shangh↗
DOE OSTI2023

Highly Coupled Heterobicycle‐Fused Porphyrin Dimers: Excitonic Coupling and Charge Separation with Coordinated Fullerene, C 60

Abstract Porphyrin dimers have been widely explored and studied owing to their importance in photosynthetic systems. A vast variety of dimers linked by different groups and at different angles have been synthesized and studied; however, the means by which to synthesize rigidly fused porphyrins with direct conjugation of the chromophores remains limited. Such a class of porphyrins may possess interesting properties that unconjugated or stacked dimers may not exhibit. In this study, bisbenzimidazole‐fused porphyrin dimers and their mono‐ and bis−zinc derivatives are synthesized and characterized. As a consequence of excitonic coupling, these dimers exhibit a split Soret band irrespective of the metal ion in the porphyrin cavity. Steady‐state fluorescence and excitation spectra followed by femtosecond transient absorption spectral studies of the heterometallated dimer, (free‐base and zinc porphyrin) reveals the occurrence of efficient singlet‐singlet energy transfer (>95 % efficiency and rate constant >10 12 s −1 ) within the dyad. Further, donor‐acceptor conjugates were formed by metal‐ligand axial coordination of phenyl imidazole functionalized C 60 and were characterized by a variety of physicochemical techniques. Excited state charge separation from both singlet and triplet excited states of ZnP in the conjugates has been established. The lifetime of the final charge‐separated state was in the 30–40 μs range revealing charge stabilization. Interestingly, no charge separation in the conjugate derived from the heterometallated dimer was observed wherein excitation transfer dominated the process. The present study brings out the importance of the rigid π‐spacer connecting porphyrin dimers in governing the energy and electron transfer events when coupled with an electron acceptor.

Chemistry↗
DOE OSTI2020

Electronic couplings for singlet fission: Orbital choice and extrapolation to the complete basis set limit

Abstract For the search for promising singlet fission candidates, the calculation of the effective electronic coupling, which is required to estimate the singlet fission rate between the initially excited state (S 0 S 1 ) and the multiexcitonic state ( 1 TT, two triplets on neighboring molecules, coupled into a singlet), should be sufficiently reliable and fast enough to explore the configuration space. We propose here to modify the calculation of the effective electronic coupling using a nonorthogonal configuration interaction approach by: (a) using only one set of orbitals, optimized for the triplet state of the molecules, to describe all molecular electronic states, and (b) only taking the leading configurations into consideration. Furthermore, we also studied the basis set convergence of the electronic coupling, and we found, by comparison to the complete basis set limit obtained using the cc‐pV n Z series of basis sets, that both the aug‐cc‐pVDZ and 6–311++G** basis sets are a good compromise between accuracy and computational feasibility. The proposed approach enables future work on larger clusters of molecules than dimers.

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

Colorful imprints of heavy states in the electroweak effective theory

We analyze heavy states from generic ultraviolet completions of the Standard Model in a model-independent way and investigate their implications on the low-energy couplings of the electroweak effective theory. We build a general effective Lagrangian, implementing the electroweak symmetry breaking SU(2)$_{L}$ Ⓧ SU(2) R → SU(2) L + R with a non-linear Nambu-Goldstone realization, which couples the known particles to the heavy states. We generalize the formalism developed in previous works [1, 2] to include colored resonances, both of bosonic and fermionic type. We study bosonic heavy states with J P = 0 ± and J P = 1 ± , in singlet or triplet SU(2) L + R representations and in singlet or octet representations of SU(3) C , and fermionic resonances with J = 1/2 that are electroweak doublets and QCD triplets or singlets. Integrating out the heavy scales, we determine the complete pattern of low-energy couplings at the lowest non-trivial order. Some specific types of (strongly- and weakly-coupled) ultraviolet completions are discussed to illustrate the generality of our approach and to make contact with current experimental searches.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2019

Search for single production of vector-like quarks decaying into Wb in pp collisions at $\sqrt{s}$ = 13 TeV with the ATLAS detector

A search for singly produced vector-like quarks Q , where Q can be either a T quark with charge +2/3 or a Y quark with charge ₋4/3, is performed in proton–proton collision data at a centre-of-mass energy of 13 TeV corresponding to an integrated luminosity of 36.1 fb ₋1 , recorded with the ATLAS detector at the LHC in 2015 and 2016. The analysis targets Q → Wb decays where the W boson decays leptonically. No crtical deviation from the expected Standard Model background is observed. Upper limits are set on the QWb coupling strength and the mixing between the Standard Model sector and a singlet T quark or a Y quark from a ( B, Y ) doublet or a ( T, B, Y ) triplet, taking into account the interference effects with the Standard Model background. The upper limits set on the mixing angle are as small as |sin θ L | = 0.18 for a singlet T quark of mass 800 GeV, |sin θ R | = 0.17 for a Y quark of mass 800 GeV in a ( B, Y ) doublet model and |sin θL| = 0.16 for a Y quark of mass 800 GeV in a ( T, B, Y ) triplet model. Within a ( B, Y ) doublet model, the limits set on the mixing parameter |sin θ R | are comparable with the exclusion limits from electroweak precision observables in the mass range between about 900 GeV and 1250 GeV.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗