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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 1,423 records · Page 79
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Single-nucleon knockout cross sections for reactions producing resonance states at or beyond the drip line

Single-nucleon knockout cross sections from fast secondary beams of the proton-drip-line nuclei 9 C, 13 O, and 17 Ne on a 9 Be target have been studied with emphasis on the production of resonance states. These states were identified by their invariant mass, and resonances with two-, three-, and five-body exit channels were examined. The measured cross sections for these states were compared with eikonal-model predictions using shell-model or variational Monte Carlo spectroscopic factors. The experimental yields were found to be suppressed relative to the model predictions, especially when a well-bound neutron or proton is removed. This suppression exceeds that found systematically in measured inclusive cross sections to particle-bound final states. In neutron knockout from 9 C and 13 O projectiles, this suppression of the unbound ground-state residuals yield is a factor of two to three times larger than that found in the bound final-state studies. Modifications to the structure of these systems due to coupling of the shell-model configurations to the continuum is expected to contribute to this extra suppression, especially when the final state is a near-threshold resonance. Furthermore, other considerations including the role of nuclear dynamics may be required to explain all the observed trends.

6 ≤ A ≤ 19↗
DOE OSTI2022

Modified Brink-Axel hypothesis for astrophysical Gamow-Teller transitions

Weak interaction charged current transition strengths from highly excited nuclear states are fundamental ingredients for accurate modeling of compact object composition and dynamics, but are difficult to obtain either from experiment or theory. For lack of alternatives, calculations have often fallen back upon a generalized Brink-Axel hypothesis, that is, assuming the strength function (transition probability) is independent of the initial nuclear state but depends only upon the transition energy and the weak interaction properties of the parent nucleus ground state. Here we present numerical evidence for a modified “local” Brink-Axel hypothesis for Gamow-Teller transitions for pf-shell nuclei relevant to astrophysical applications. Specifically, while the original Brink-Axel hypothesis does not hold globally, strength functions from initial states nearby in energy are similar within statistical fluctuations. This agrees with previous work on strength function moments. Using this modified hypothesis, we can tackle strength functions at previously intractable initial energies, using semiconverged initial states at arbitrary excitation energy. Our work provides a well-founded method for computing accurate thermal weak transition rates for medium-mass nuclei at temperatures occurring in stellar cores near collapse. We finish by comparing results to previous calculations of astrophysical rates.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Quasiparticle Poisoning of Superconducting Qubits from Resonant Absorption of Pair-Breaking Photons

The ideal superconductor provides a pristine environment for the delicate states of a quantum computer: because there is an energy gap to excitations, there are no spurious modes with which the qubits can interact, causing irreversible decay of the quantum state. As a practical matter, however, there exists a high density of excitations out of the superconducting ground state even at ultralow temperature; these are known as quasiparticles. Observed quasiparticle densities are of order 1 μ m - 3 , tens of orders of magnitude greater than the equilibrium density expected from theory. Nonequilibrium quasiparticles extract energy from the qubit mode and can induce dephasing. Here we show that a dominant mechanism for quasiparticle poisoning is direct absorption of high-energy photons at the qubit junction. We use a Josephson junction-based photon source to controllably dose qubit circuits with millimeter-wave radiation, and we use an interferometric quantum gate sequence to reconstruct the charge parity of the qubit. We find that the structure of the qubit itself acts as a resonant antenna for millimeter-wave radiation, providing an efficient path for photons to generate quasiparticles. A deep understanding of this physics will pave the way to realization of next-generation superconducting qubits that are robust against quasiparticle poisoning.

Liu, Chuan-Hong↗
DOE OSTI2022

First demonstration of tuning between the Kitaev and Ising limits in a honeycomb lattice

Recent observations of novel spin-orbit coupled states have generated interest in 4d/5d transition metal systems. A prime example is the J eff = $\frac{1}{2}$ state in iridate materials and α-RuCl 3 that drives Kitaev interactions. Here, by tuning the competition between spin-orbit interaction (λ SOC ) and trigonal crystal field (Δ T ), we restructure the spin-orbital wave functions into a previously unobserved μ = $\frac{1}{2}$ state that drives Ising interactions. This is done via a topochemical reaction that converts Li 2 RhO 3 to Ag 3 LiRh 2 O 6 . Using perturbation theory, we present an explicit expression for the μ = $\frac{1}{2}$ state in the limit Δ T ≫ λ SOC realized in Ag 3 LiRh 2 O 6 , different from the conventional J eff = $\frac{1}{2}$ state in the limit λ SOC ≫ Δ T realized in Li 2 RhO 3 . The change of ground state is followed by a marked change of magnetism from a 6 K spin-glass in Li 2 RhO 3 to a 94 K antiferromagnet in Ag 3 LiRh 2 O 6 .

36 MATERIALS SCIENCE↗
NASA NTRS1992

Theoretical study of hydrogen and nitrogen interactions - N-H transport cross sections and collision integrals

Potential energy curves have been calculated for the X 3Sigma(-) and 5Sigma(-) states of NH using a complete-active-space self-consistent-field/multireference configuration-interaction procedure and extensive Gaussian basis sets. An accurate dipole moment function is computed for the X 3Sigma(-) state. Transport cross sections have been calculated for the collisions of hydrogen and nitrogen atoms in their ground states. The mean transport cross sections are tabulated for collision energies in the range 0.0001-1 E(h); the mean collision integrals are listed for temperatures between 100 and 100,000 K. The ab initio energies for the 5 Sigma(-) state of NH are found to be consistent with the results of correlation studies and agree well with the prediction from combining relations using the energies of the highest spin states of H2 and N2.

Stallcop, James R.↗
DOE OSTI2023

Ab Initio Evaluation of Plutonium Dioxide $S(α,β)$ and Thermal Neutron Cross Sections

Plutonium Dioxide (PuO 2 ) is an advanced fuel-cycle nuclear fuel material for thermal and fast reactors, with a melting point at 3261.8 K and thermal conductivity above 3 Wm -1 K -1 for temperatures below 1500 K. Plutonium from spent UO 2 is reprocessed to form chemically stable mixed oxide (MOX) fuel. In contrast to metallic fuels, the low PuO 2 conductivity results in high thermal gradients between fuel center and surface, resulting in structural annealing and efficient fission product migration over burnup. Crystal binding affects the doppler broadening of epithermal resonances for nuclear fuels and scattering behavior of thermal neutrons. Currently, there is no ENDF/B Thermal Scattering Law, i.e., $S(α,β)$, evaluation for PuO 2 , only free atom cross sections for Plutonium and Oxygen, respectively, which neglect lattice contributions to total cross section. Herein, ab initio lattice dynamics (AILD) techniques are employed to calculate the phonon density of states (DOS) using spin-orbit-coupling density functional theory (DFT) to predict the PuO2 paramagnetic ground-state structure. These results highlight the evaluation of $S(α,β)$ for Plutonium and Oxygen, respectively in PuO 2 and consequential generation of thermal neutron scattering cross sections for high fidelity criticality safety analysis and reactor calculations.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
NASA NTRS1994

Heat of formation determination of the ground and excited state of cyanomethylene (HCCN) radical

Ab initio electronic structure theory has been used to characterize the structure of the ground triplet and lowest singlet excited states of cyanomethylene. The geometries, vibrational frequencies, and heats of formation have been determined using second-order Moller-Plesset perturbation, single and double excitation configuration interaction, and quadratic configuration interaction theory. The heat of formation is predicted with isodesmic reaction and Gaussian-2 theory (G2) for the ground triplet and first excited singlet states of cyanomethylene. For the ground state Delta-H(sub 0)(sup f,0) is 114.8+/-2 kcal/mol while for the excited single state it is 126.5+/-2 kcal/mol.

Francisco, Joseph S.↗
DOE OSTI2023

Description of reaction and vibrational energetics of CO 2 –NH 3 interaction using quantum computing algorithms

CO 2 capture is critical to solving global warming. Amine-based solvents are extensively used to chemically absorb CO 2 . Thus, it is crucial to study the chemical absorption of CO 2 by amine-based solvents to better understand and optimize CO 2 capture processes. Here, we use quantum computing algorithms to quantify molecular vibrational energies and reaction pathways between CO 2 and a simplified amine-based solvent model—NH 3 . Molecular vibrational properties are important to understanding kinetics of reactions. However, the molecule size correlates with the strength of anharmonicity effect on vibrational properties, which can be challenging to address using classical computing. Quantum computing can help enhance molecular vibrational calculations by including anharmonicity. We implement a variational quantum eigensolver (VQE) algorithm in a quantum simulator to calculate ground state vibrational energies of reactants and products of the CO 2 and NH 3 reaction. The VQE calculations yield ground vibrational energies of CO 2 and NH 3 with similar accuracy to classical computing. In the presence of hardware noise, Compact Heuristic for Chemistry (CHC) ansatz with shallower circuit depth performs better than Unitary Vibrational Coupled Cluster. The “Zero Noise Extrapolation” error-mitigation approach in combination with CHC ansatz improves the vibrational calculation accuracy. Excited vibrational states are accessed with quantum equation of motion method for CO 2 and NH 3 . Using quantum Hartree–Fock (HF) embedding algorithm to calculate electronic energies, the corresponding reaction profile compares favorably with Coupled Cluster Singles and Doubles while being more accurate than HF. Our research showcases quantum computing applications in the study of CO 2 capture reactions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Praseodymium in the formal +5 oxidation state

Praseodymium in the +5 oxidation state is a long-sought connection between lanthanide, early-transition and actinide metal redox chemistries. Unique among the lanthanide series, evidence for molecular pentavalent praseodymium species has been observed in the gas phase and noble gas matrix isolation conditions. Here we report the low-temperature synthesis and characterization of a molecular praseodymium complex in the formal +5 oxidation state, [Pr 5+ (NP t Bu 3 ) 4 ][X − ] (where t Bu = tert -butyl and X − = tetrakis(pentafluorophenyl)borate or hexafluorophosphate). Single-crystal X-ray diffraction, solution-state spectroscopic, solution magnetometric, density functional theory and multireference wavefunction-based methods indicate a highly multiconfigurational singlet ground state. Finally, an inverted ligand field drives this unique electronic structure, which establishes a critical link in understanding the bonding of high-valent metal complexes across the periodic table.

chemical bonding↗
DOE OSTI2020

Covalency in Fe 2 O 3 and FeO: Consequences for XPS satellite intensity

The covalent character of the interaction between the metal cation and the oxygen ligands has been examined for two Fe oxides with different nominal oxidation states, Fe(II)O, and Fe(III) 2 O 3 . The covalent character is examined for the initial, ground state configuration and for the ionic states involving the removal of a shallow core, Fe 3p, and a deep core, Fe 2p, electron. The covalency is assessed based on novel theoretical analyses of wave functions for the various cases. It is found that the covalency is considerably different for different oxidation states and for different ionized and non-ionized configurations. The changes in covalency for the ions are shown to be responsible for important changes in relaxation energies for X-Ray Photoelectron Spectroscopy (XPS) spectra and in the intensity lost from main XPS peaks to shake satellites. While these consequences are not observables themselves, they are important for the interpretation of the XPS spectra, in particular, for efforts to extract stoichiometries of these iron oxides from XPS data. This is a finding likely applicable across various 3d transition metal oxide materials.

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

Spectroscopy of 33 Mg with knockout reactions

In this work, the structure of 33 Mg was investigated by means of two knockout reactions, one-neutron removal from 34 Mg and one-proton removal from 34 Al. Using comparative analysis of the population of observed excited states in the residual 33 Mg, the nature of these states can be deciphered. In addition, the long-standing controversy about the parity of the 33 Mg ground state is resolved using momentum distribution analysis, showing a clear signature for negative parity. Partial cross section measurements are compared with the results of eikonal reaction theory combined with large-scale shell model calculations of this complex nucleus located in the island of inversion, where configuration mixing plays a major role.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Efficient state preparation for the Schwinger model with a theta term

We present a comparison of different quantum state preparation algorithms and their overall efficiency for the Schwinger model with a theta term. While adiabatic state preparation is proved to be effective, in practice it leads to large gate counts to prepare the ground state. The quantum approximate optimization algorithm (QAOA) provides excellent results while keeping the counts small by design, at the cost of an expensive classical minimization process. We introduce a “blocked” modification of the Schwinger Hamiltonian to be used in the QAOA that further decreases the length of the algorithms as the size of the problem is increased. The rodeo algorithm (RA) provides a powerful tool to efficiently prepare any eigenstate of the Hamiltonian, as long as its overlap with the initial guess is large enough. We obtain the best results when combining the blocked QAOA ansatz and the RA, as this provides an excellent initial state with a relatively short algorithm without the need to perform any classical steps for large problem sizes. Published by the American Physical Society 2025

Bazavov, Alexei (ORCID:0000000321411901)↗
DOE OSTI2025

Exact block encoding of imaginary time evolution with universal quantum neural networks

We develop a constructive approach to generate quantum neural networks capable of representing the exact thermal states of all many-body qubit Hamiltonians. The Trotter expansion of the imaginary time propagator is implemented through an exact block encoding by means of a unitary, restricted Boltzmann machine architecture. Marginalization over the hidden-layer neurons (auxiliary qubits) creates the nonunitary action on the visible layer. Then, we introduce a unitary deep Boltzmann machine architecture in which the hidden-layer qubits are allowed to couple laterally to other hidden qubits. We prove that this wave-function is closed under the action of the imaginary time propagator and, more generally, can represent the action of a universal set of quantum gate operations. We provide analytic expressions for the coefficients for both architectures, thus enabling exact network representations of thermal states without stochastic optimization of the network parameters. In the limit of large imaginary time, the yields the ground state of the system. The number of qubits grows linearly with the number of interactions and total imaginary time for a fixed interaction order. Both networks can be readily implemented on quantum hardware via midcircuit measurements of auxiliary qubits. If only one auxiliary qubit is measured and reset, the circuit depth scales linearly with imaginary time and number of interactions, while the width is constant. Alternatively, one can employ a number of auxiliary qubits linearly proportional to the number of interactions, and circuit depth grows linearly with imaginary time only. Every midcircuit measurement has a postselection success probability, and the overall success probability is equal to the product of the probabilities of the midcircuit measurements.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Optimal strategies for optical quantum memories using long-lived noble-gas spins

Nuclear spins of noble gases exhibit exceptionally long coherence times and can potentially serve as a long-lived storage medium for quantum information. We analyze and compare the performance of two mechanisms for mapping the quantum state of light onto the collective spin state of noble gases. The first mechanism utilizes collisional exchange with the electronic spin state of metastable noble-gas atoms, while the second relies on spin-exchange collisions with ground-state alkali-metal atoms. We describe the operation of an optical quantum memory relying on these two mechanisms using a compact model and study strategies that optimize the memory storage efficiency. Through numerical simulations, we identify optimal sequences for storing optical signals with different signal bandwidths and electronic spin relaxation rates. This work highlights the qualitative difference between the two approaches for using noble gases as long-lived quantum memories at noncryogenic conditions and outlines the regimes in which they are expected to be efficient.

atomic ensemble↗
NASA NTRS1996

Ab initio Potential-Energy Surfaces and Electron-Spin-Exchange Cross Sections for H-O2 Interactions

Accurate quartet- and doublet-state potential-energy surfaces for the interaction of a hydrogen atom and an oxygen molecule in their ground states have been determined from an ab initio calculation using large-basis sets and the internally contracted multireference configuration interaction method. These potential surfaces have been used to calculate the H-O2 electron-spin-exchange cross section; the square root of the cross section (in a(sub 0)), not taking into account inelastic effects, can be obtained approximately from the expressions 2.390E(sup -1/6) and 5.266-0.708 log10(E) at low and high collision energies E (in E(sub h)), respectively. These functional forms, as well as the oscillatory structure of the cross section found at high energies, are expected from the nature of the interaction energy. The mean cross section (the cross section averaged over a Maxwellian velocity distribution) agrees reasonably well with the results of measurements.

Stallcop, James R.↗
NASA NTRS1998

Theoretical Studies of Important Processes in Planetary and Comet Atmospheres

Using theoretical quantum chemical calculations, I have successfully described the dissociative recombination (DR) of O2(+) leading to the excited S-1 state of atomic oxygen, the upper state of the well known green line emission. The process is described by O2(+) + e(-) yields O(S-1)) + O(D-1) (1) where e(-) is an electron and the product oxygen atoms are both excited. This process is important in the atmospheres of Venus, Mars and Earth. I have shown in prior calculations that only one repulsive potential curve of O2, f(sup l)Sigma(sub u, sup +) can generate O(S-1) from DR of the lowest vibrational levels of O2(+). However, in the prior results, the calculated quantum yield (i.e. the number of O(S-1) atoms produced for every two product atoms) from the O2(+) v = 0 level was smaller than the laboratory and atmospheric measurements by more than an order of magnitude. Including only direct recombination, the calculated quantum yield for O(S-1) is only 0.0016. In a calculation that accounts for both direct and indirect recombination, the quantum yield is 0.0012. The range of experimentally determined quantum yields is between 0.01 and 0.23. Because of this large difference between the theoretical and experimental quantum yields, it was thought for some time that the ionospheric and laboratory O2(+) must be vibrationally excited since for excited levels, theory gave quantum yields that are similar to experimental yields. It was also suggested that some other process was generating O(S-1) but none could be identified. Under current NASA support, I have found that reaction (1) proceeds via an unusual mechanism. The f(sup 1)Sigma(sub u, sup,+) state does not cross the ion between the turning points of the v = 0 level of the O2(+) ground state. The lack of a favorable crossing leads to a very small calculated DR rate coefficient. However, this mechanism assumes that initial electron capture must occur into the repulsive state that leads to )(S-1). Instead, I have found that initial electron capture occurs mostly into the B(sup 3)Sigma(sup u, sub -) state which crosses the ion between the turning points of the v = 0 ion level and has a large DR rate coefficient. The B state dissociates to O(D-1) and )(P-3). After capture, some of the flux is transferred to the f(sup 1)Sigma(sup u, sub +) state via symmetry mixed intermediate Rydberg states. The neutral Rydberg states are a mixture of Sigma(sub u, sup +)-1 and Sigma(sub u, sup -)-3 symmetry.

Guberman, Steven L.↗