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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 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Tracking dissociation pathways of nitrobenzene via mega-electron-volt ultrafast electron diffraction

As the simplest nitroaromatic compound, nitrobenzene is an interesting model system to explore the rich photochemistry of nitroaromatic compounds. Previous investigations of nitrobenzene's photochemical dynamics have probed structural and electronic properties. These investigations paint, at times, a convoluted and sometimes contradictory description of the photochemical landscape. Here, we investigate the ultrafast dynamics of nitrobenzene triggered by photoexcitation at 267 nm for the first time using a structural probe with femtosecond time resolution. Our probe complements previous measurements of nitrobenzene's electronic structure evolution and aids in determining the photochemical dynamics with less ambiguity. We employ megaelectronvolt ultrafast electron diffraction to follow nitrobenzene's structural evolution within the first 5 ps after photoexcitation. We observe ground state recovery within 160 ± 60 fs through nonadiabatic dynamics. Based on comparisons of the experimental signal with molecular dynamics simulations, we exclude a significant population of the triplet manifold. Furthermore, we do not observe fragmentation of nitrobenzene within the investigated time window, which indicates that previously observed photofragmentation reactions take place in the vibrationally 'hot' ground state on timescales considerably beyond 5 ps.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2024

Flavor-violating ALPs, electron g − 2 , and the Electron-Ion Collider

We revisit the possibility that light axionlike particles (ALPs) with lepton-flavor-violating couplings could give significant contributions to the electron’s anomalous magnetic moment g e − 2 . Unlike flavor diagonal lepton-ALP couplings, which are exclusively axial, lepton-flavor-violating couplings can have arbitrary chirality. Focusing on the e − τ ALP coupling, we find that the size of the contribution to g e − 2 depends strongly on the chirality of the coupling. A significant part of the parameter space for which such a coupling can explain experimental anomalies in g e − 2 can be probed at the Electron-Ion Collider, which is uniquely sensitive to the chirality of the coupling using the polarization of the electron beam. Published by the American Physical Society 2024

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Removing Basis Set Incompleteness Error in Finite-Temperature Electronic Structure Calculations: Two-Electron Systems

We investigate the basis-set-size dependence for quantities related to interacting electrons in the canonical ensemble. Calculations are performed using exact diagonalization (finite temperature full configuration interaction method) on two-electron model systems–the uniform electron gas (UEG) and the helium atom. Our data reproduce previous observations of a competition for how the internal energy converges between the ground-state correlation energy and the high-temperature kinetic energy. We explore how this can be related to component parts of the internal energy including kinetic, exchange, and correlation energies and show there is surprising nuance in how this can be broken down into mostly monotonically converging quantities. We also show that separation of the free energy into a free energy with/without correlation allows for monotonic convergence with basis set size due to the variational principle. We find that the free energy convergence matches the previously observed convergence properties of the internal energy. We discuss the free energy divergence that happens when converging a finite basis analytical hydrogen atom to the complete basis set limit and compare this to the energies of a helium atom in a large periodic box. Reducing the box size, we saw convergence trends for the helium atom that were similar to the UEG.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Coupling strongly correlated electron systems to a tunable electronic reservoir

Here, we study the effect of coupling an electronic reservoir to a Hubbard model and to a dimer Hubbard model. This is motivated by recent experiments on the effect of illumination on the insulator-metal transition in a vanadium oxides and photoconductive cadmium sulfide heterostructure. We model the system as an electronic reservoir hybridized to the correlated system. We assume that the light intensity controls the hybridization coupling strength. We find that the light intensity acts similarly as the temperature in the weak interaction regime. This is consistent with the role played by electronic reservoirs in out-of-equilibrium systems. In contrast, qualitative differences appear at strong coupling. We show that modeling the V 2 ⁢O 3 compound with a Hubbard model, our results describe qualitatively well the observed illumination-driven suppression of the insulator-metal transition. In contrast, in the DHM results fail to capture the mild suppression observed in the case of VO 2 . This indicates that the lattice may play an important role in this case.

Materials Science↗
DOE OSTI2024

Contribution of coherent electron production to measurements of heavy-flavor decayed electrons in heavy-ion collisions

Abstract Heavy quarks, produced at early stages of heavy-ion collisions, are an excellent probe of the Quark-Gluon Plasma (QGP) also created in these collisions. Electrons from open heavy-flavor hadron decays (HFE) are good proxies for heavy quarks, and have been measured extensively in the last two decades to study QGP properties. These measurements are traditionally carried out by subtracting all known background sources from the inclusive electron sample. More recently, a significant enhancement of $$e^+e^-$$ e + e - pair production at very low transverse momenta was observed in peripheral heavy-ion collisions. The production characteristics is consistent with coherent photon–photon interactions, which should also constitute a background source to the HFE measurements. In this article, we provide theoretical predictions for the contribution of coherent electron production to HFEs as a function of transverse momentum, centrality and collision energy in Au+Au and Pb+Pb collisions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2026

Thermal Compton Scattering of Electron Beams on Blackbody Photons: A Monte Carlo Event Generator for Multi-Turn Tracking at the Electron-Ion Collider

Compton scattering of ultra-relativistic electrons on thermal (blackbody) photons is typically a subdominant process in electron storage rings, but at sufficiently high electron energy and low residual gas pressure it can become competitive with beam-gas scattering and contribute to dis tributed losses and backgrounds. We present a self-contained Monte Carlo event generator for thermal Compton scattering designed for integration into multi-turn tracking workflows. The im plementation follows H. Burkhardt’s proposal method: trial scattering angles are sampled from the Thomson differential cross section and accepted/rejected using the Klein-Nishina to Thomson ratio, yielding the correct Compton spectrum while retaining simple absolute-rate normalization. Ther mal photon energies are sampled from the blackbody photon-number spectrum via an exact mixture representation.

43 PARTICLE ACCELERATORS↗
DOE OSTI2025

Multiple Slater Determinants and Strong Spin-Fluctuations as Key Ingredients of the Electronic Structure of Electron- and Hole-Doped Pb 10− x Cu x (PO 4 ) 6 O

LK-99, with chemical formula Pb 10−x Cu x (PO 4 ) 6 O, was recently reported to be a room-temperature superconductor. While this claim has met with little support in a flurry of ensuing work, a variety of calculations (mostly based on density-functional theory) have demonstrated that the system possesses some unusual characteristics in the electronic structure, in particular flat bands. We have established previously that within DFT, the system is insulating with many characteristics resembling the classic cuprates, provided the structure is not constrained to the P3(143) symmetry nominally assigned to it. Here we describe the basic electronic structure of LK-99 within self-consistent many-body perturbative approach, quasiparticle self-consistent GW (QSGW) approximation and their diagrammatic extensions. QSGW predicts that pristine LK-99 is indeed a Mott/charge transfer insulator, with a bandgap gap in excess of 3 eV, whether or not constrained to the P3(143) symmetry. When Pb 9 Cu(PO 4 ) 6 O is hole-doped, the valence bands modify only slightly, and a hole pocket appears. However, two solutions emerge: a high-moment solution with the Cu local moment aligned parallel to neighbors, and a low-moment solution with Cu aligned antiparallel to its environment. In the electron-doped case the conduction band structure changes significantly: states of mostly Pb character merge with the formerly dispersionless Cu d state, and high-spin and low spin solutions once again appear. Thus we conclude that with suitable doping, the ground state of the system is not adequately described by a band picture, and that strong correlations are likely. Irrespective of whether this system class hosts superconductivity or not, the transition of Pb 10 (PO 4 ) 6 O from being a band insulator to Pb 9 Cu(PO 4 ) 6 O, a Mott insulator, and multi-determinantal nature of doped Mott physics make this an extremely interesting case-study for strongly correlated many-body physics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1973

Comparison of electron and electronic temperatures in recombining nozzle flow of ionized nitrogen-hydrogen mixture. I, II.

Relaxation of the population distribution of electronic states is studied theoretically for a highly ionized nitrogen-hydrogen mixture expanding through a nozzle wherein the hydrogen content is less than 0.1%. The analysis incorporates quantum-mechanical rate coefficients, and considers the effects of wall cooling and absorption of radiation. Calculations are carried out for a condition produced experimentally. Visible and infrared line radiations from nitrogen and hydrogen were measured with a spectrograph. The geometry and stagnation conditions were those calculated theoretically. The experiment confirms quantitatively the predictions that the electronic excitation temperatures of hydrogen and (3P) core states of nitrogen are higher than the electron temperature, and that (3P) excitation temperatures exhibit maxima within the nozzle.

Park, C.↗
NASA NTRS1976

Electron-impact excitation of UF6 at an electron energy of 20 eV in the energy-loss range of 0-10 eV

A technique combining electron impact excitation and optical absorption spectroscopy was applied to UF6. The crucial features of the experiment were that: (1) the electron optics was differentially pumped relative to the scattering chamber and (2) the target UF6 beam was condensed on a liquid nitrogen cold trap placed immediately above the scattering center. Energy loss spectra are presented at an incident electron energy of 20 eV and at scattering angles between 20 and 135 degrees. It is shown that no transitions are found below the first-detected feature at 3.0 eV and an optically forbidden excitation is found at 4.2 eV. A fairly strong optical absorption at 4.8 eV is observed to 'fill-in' at a scattering angle of 20 degrees but is practically absent at higher angles.

Chutjian, A.↗
NASA NTRS1977

Departures of the electron energy distribution from a Maxwellian in hydrogen. I - Formulation and solution of the electron kinetic equation. II - Consequences

The problem of calculating the steady-state free-electron energy distribution in a hydrogen gas is considered in order to study departures of that distribution from a Maxwellian at sufficiently low degrees of ionization. A model kinetic equation is formulated and solved analytically for the one-particle electron distribution function in a steady-state partially ionized hydrogen gas, and it is shown that the formal solution can be accurately approximated by using the WKB method. The solutions obtained indicate that the high-energy tail of the distribution is susceptible to distortion by imbalanced inelastic collisions for ionization fractions not exceeding about 0.1 and that such departures from a Maxwellian can lead to significant changes in the collisional excitation and ionization rates of ground-state hydrogen atoms. Expressions for the electron-hydrogen collision rates are derived which explicitly display their dependence on the hydrogen departure coefficients. The results are applied in order to compare self-consistent predictions with those based on the a priori assumption of a Maxwellian distribution for models of the thermal ionization equilibrium of hydrogen in the optically thin limit, spectral-line formation by a gas consisting of two-level atoms, and radiative transfer in finite slabs by a gas of four-level hydrogen atoms.

Shoub, E. C.↗
NASA NTRS1978

Atomic electron correlation in nuclear electron capture

The effect of electron-electron Coulomb correlation on orbital electron capture by the nucleus was treated by the multiconfigurational Hartree-Fock approach. The theoretical Be-7 L/K capture ratio was found to be 0.086, and the Ar-37 M/L ratio, 0.102. Both ratios were smaller than the independent particle predictions. Measurements exist for the Ar M/L ratio, and agreement between theory and experiment was excellent.

Chen, M. H.↗
NASA NTRS1977

A distorted-wave methodology for electron-ion impact excitation - Calculation for two-electron ions

A distorted-wave program is being developed for calculating the excitation of few-electron ions by electron impact. It uses the exchange approximation to represent the exact initial-state wavefunction in the T-matrix expression for the excitation amplitude. The program has been implemented for excitation of the 2/1,3/(S,P) states of two-electron ions. Some of the astrophysical applications of these cross sections as well as the motivation and requirements of the calculational methodology are discussed.

Bhatia, A. K.↗
NASA NTRS1977

Electron impact excitation of the electronic states of N2. III - Transitions in the 12.5-14.2-eV energy-loss region at incident energies of 40 and 60 eV

Analysis of electron energy-loss data at incident electron energies of 40 and 60 eV has led to the determination of normalized absolute differential cross sections for electron-impact excitation of five optically-allowed singlet states, two known triplet states, and two unknown triplet-like states of N2, lying in the energy-loss range 12.5-14.2 eV. The range of scattering angles was 5 to 138 deg. The optically allowed transitions and the known triplet excitations are identified. Cross sections for excitation to two unidentified triplet-like states at 13.155 and 13.395 eV were also obtained. The relationship of the generalized oscillator strength for the dipole-allowed states obtained from the described data to known optical oscillator strengths is discussed.

Chutjian, A.↗