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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 649 records · Page 36
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Tunable pairing with local spin-dependent Rydberg molecule potentials in an atomic Fermi superfluid

We explore the energy spectrum and eigenstates of two-component atomic Fermi superfluids with tunable pairing interactions in the presence of spin-dependent ultralong-range Rydberg molecule (ULRM) potentials, within the Bogoliubov–de Gennes formalism. The attractive ULRM potentials lead to local-density accumulation, while their difference results in a local polarization potential and induces the in-gap Yu-Shiba-Rusinov (YSR) states whose energies lie below the bulk energy gap. A transition from equal population to population imbalance occurs as the pairing strength falls below a critical value, accompanied by the emergence of local Fulde-Ferrell-Larkin-Ovchinnikov (FFLO)–like states characterized by out-of-phase wave functions and lower energies compared to the YSR states. The negative contribution emanating from the FFLO-like states also causes a sign change in the gap function within the ULRM potentials. Depending on the Rydberg excitation, the transition towards population imbalance can be on either the BCS or the Bose-Einstein condensation side of the Fermi superfluid. Additionally, spin-polarized bound states arise along with oscillatory “clumpy states” to compensate for the local-density difference. Here, we discuss possible experimental realizations of the composite Rydberg-atom–Fermi-superfluid system.

Cold and ultracold molecules↗
DOE OSTI2024

Simulations of classical three-body thermalization in one dimension

One-dimensional systems, such as nanowires or electrons moving along strong magnetic field lines, have peculiar thermalization physics. The binary collision of pointlike particles, typically the dominant process for reaching thermal equilibrium in higher-dimensional systems, cannot thermalize a 1D system. We study how dilute classical 1D gases thermalize through three-body collisions. We consider a system of identical classical point particles with pairwise repulsive inverse power-law potential V ij ∝ 1/|x i –x j | n or the pairwise Lennard-Jones potential. Using Monte Carlo methods, we compute a collision kernel and use it in the Boltzmann equation to evolve a perturbed thermal state with temperature T toward equilibrium. We explain the shape of the kernel and its dependence on the system parameters. Additionally, we implement molecular dynamics simulations of a many-body gas and show agreement with the Boltzmann evolution in the low-density limit. For the inverse power-law potential, the rate of thermalization is proportional to ρ 2 ⁢T$\frac{1}{2}$ – $\frac{1}{n}$, where ρ is the number density. Furthermore, the corresponding proportionality constant decreases with increasing n.

1-dimensional systems↗
DOE OSTI2020

Convenient Location of a Near-Threshold Proton-Emitting Resonance in B 11

The presence of cluster-like narrow resonances in the vicinity of reaction/decay thresholds is a ubiquitous phenomenon with profound consequences. Here, we argue that the continuum coupling, present in the open quantum system description of the atomic nucleus, can profoundly impact the nature of near-threshold states. In this Letter, we discuss the structure of the recently observed near-threshold resonance in 11 B, whose very existence explains the puzzling beta-delayed proton emission of the neutron-rich 11 Be.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Current-Driven Magnetization Reversal in Orbital Chern Insulators

Graphene multilayers with flat moiré minibands can exhibit the quantized anomalous Hall effect due to the combined influence of spontaneous valley polarization and topologically nontrivial valley-projected bands. The sign of the Hall effect in these Chern insulators can be reversed either by applying an external magnetic field, or by driving a transport current through the system. Here we propose a current-driven mechanism whereby reversal occurs along lines in the (current I , magnetic-field B ) control parameter space with slope d I / d B = ( e / h ) M A M ( 1 – γ 2 ) / γ , where M is the magnetization, A M is the moiré unit cell area, and γ < 1 is the ratio of the chemical potential difference between valleys along a domain wall to the electrical bias e V .

2-dimensional systems↗
DOE OSTI2024

Characterizing non-Markovian and coherent errors in quantum simulation

Quantum simulation of many-body systems, particularly using ultracold atoms and trapped ions, presents a unique form of quantum control—it is a direct implementation of a multi-qubit gate generated by the Hamiltonian. As a consequence, it also faces a unique challenge in terms of benchmarking, because the well-established gate benchmarking techniques are unsuitable for this form of quantum control. Here we show that the symmetries of the target many-body Hamiltonian can be used not only to benchmark but to characterize experimental errors in the quantum simulation. We use our results to develop protocols to characterize these errors, which can be implemented using state-of-the-art technology. We consider two forms of errors: (i) unitary errors arising out of systematic errors in the applied Hamiltonian and (ii) canonical non-Markovian errors arising out of random shot-to-shot fluctuations in the applied Hamiltonian. We show that the dynamics of the expectation value of the target Hamiltonian itself, which is ideally constant in time, can be used to characterize these errors. In the presence of errors, the expectation value of the target Hamiltonian shows a characteristic thermalization dynamics, when it satisfies the operator thermalization hypothesis (OTH). That is, an oscillation in the short time followed by relaxation to a steady-state value in the long time limit. We show that while the steady-state value can be used to characterize the coherent errors, the amplitude of the oscillations can be used to estimate the non-Markovian errors. We prove a sandwich theorem to establish a linear relation between the amplitude of the oscillations and the magnitude of the non-Markovian errors. Moreover, by varying the initial state, we show that the steady state values can be used to completely construct the generator of the coherent errors. Using these results, we develop two experimental protocols to characterize the unitary errors based on these results, one of which requires single-qubit addressing and the other one doesn't. We also develop a protocol to characterize non-Markovian errors. Published by the American Physical Society 2024

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Quantum Dynamics of Attractive and Repulsive Polarons in a Doped MoSe 2 Monolayer

When mobile impurities are introduced and coupled to a Fermi sea, new quasiparticles known as Fermi polarons are formed. There are two interesting, yet drastically different regimes of the Fermi polaron problem: (i) the attractive polaron (AP) branch connected to pairing phenomena spanning the crossover from BCS superfluidity to the Bose-Einstein condensation of molecules and (ii) the repulsive branch (RP), which underlies the physics responsible for Stoner’s itinerant ferromagnetism. Here, we study Fermi polarons in two-dimensional systems, where many questions and debates regarding their nature persist. The model system we investigate is a doped MoSe2 monolayer. We find the observed AP-RP energy splitting and the quantum dynamics of attractive polarons agree with the predictions of polaron theory. As the doping density increases, the quantum dephasing of the attractive polarons remains constant, indicative of stable quasiparticles, while the repulsive polaron dephasing rate increases nearly quadratically. The dynamics of Fermi polarons are of critical importance for understanding the pairing and magnetic instabilities that lead to the formation of rich quantum phases found in a wide range of physical systems including nuclei, cold atomic gases, and solids.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Direct geometric probe of singularities in band structure

A quantum system’s energy landscape may have points where multiple energy surfaces are degenerate and that exhibit singular geometry of the wave function manifold, with major consequences for the system’s properties. Ultracold atoms in optical lattices have been used to indirectly characterize such points in the band structure. Here we measured the non-Abelian transformation produced by transport directly through the singularities. We accelerated atoms along a quasi-momentum trajectory that enters, turns, and then exits the singularities at linear and quadratic band-touching points of a honeycomb lattice. Measurements after transport identified the topological winding numbers of these singularities to be 1 and 2, respectively. Our work introduces a distinct method for probing singularities that enables the study of non-Dirac singularities in ultracold-atom quantum simulators.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Structure and identification of the native PLP synthase complex from Methanosarcina acetivorans lysate

Many protein-protein interactions behave differently in biochemically purified forms as compared to their in vivo states. As such, determining native protein structures may elucidate structural states previously unknown for even well-characterized proteins. Here, we apply the bottom-up structural proteomics method, cryoID , toward a model methanogenic archaeon. While they are keystone organisms in the global carbon cycle and active members of the human microbiome, there is a general lack of characterization of methanogen enzyme structure and function. Through the cryoID approach, we successfully reconstructed and identified the native Methanosarcina acetivorans pyridoxal 5′-phosphate (PLP) synthase (PdxS) complex directly from cryogenic electron microscopy (cryo-EM) images of fractionated cellular lysate. We found that the native PdxS complex exists as a homo-dodecamer of PdxS subunits, and the previously proposed supracomplex containing both the synthase (PdxS) and glutaminase (PdxT) was not observed in cellular lysate. Our structure shows that the native PdxS monomer fashions a single 8α/8β TIM-barrel domain, surrounded by seven additional helices to mediate solvent and interface contacts. A density is present at the active site in the cryo-EM map and is interpreted as ribose 5-phosphate. In addition to being the first reconstruction of the PdxS enzyme from a heterogeneous cellular sample, our results reveal a departure from previously published archaeal PdxS crystal structures, lacking the 37-amino-acid insertion present in these prior cases. This study demonstrates the potential of applying the cryoID workflow to capture native structural states at atomic resolution for archaeal systems, for which traditional biochemical sample preparation is nontrivial.

Methanosarcina acetivorans↗
DOE OSTI2025

Substituent effect on napthodithiophene-fused porphyrins: Understanding the unusual trend of fluorescence quantum yield quenching

A series of π-extended porphyrins containing thiophene units was prepared to investigate an unusual trend observed in the fluorescence quantum yield of naphtho[2,1-b:3,4-b']dithiophene-fused porphyrins. Monobenzoporphyrins carrying 2-thiophenyl (vinyl thiophene porphyrin) groups (2VTP, 2VTBr and Br2VTP) (numbering 2 and 3 refers to the position of sulfur on the thiophene ring) were synthesized through a Heck-based cascade reaction followed by a newly developed bromination method. These were converted to naphtho[2,1-b:3,4-b']dithiophene-fused porphyrin derivatives (FBr2VTP and F2VTBr) via ring closure with an intramolecular Scholl reaction. Increasingly larger Stokes shifts with a higher number of bromo groups were observed in the unfused π-extended molecular systems, reflecting the heavy atom effect. Fluorescence spectroscopy further confirmed the unusual trend seen in the previous work: structural rigidification in naphtho[2,1-b:3,4-b']dithiophene-fused porphyrins leads to longer fluorescence lifetimes but unexpectedly lowers the quantum yield. Adding one bromo group to the naphtho[2,1-b:3,4-b']dithiophene unit does not change this trend. Furthermore, the presence of two bromo groups prevents the quantum yield from dropping. DFT, TDDFT, and NICS analyses suggest a drastic change in aromaticity in the pyrrole ring where the naphtho[2,1-b:3,4-b']dithiophene is fused in FBr2VTP, which might contribute to the quantum yield reductions.

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

Develop On-Demand nanoplasmonic Device Concepts in a Semiconductor Compatible Hybrid System. Final Report

This report summarizes the research activities supported by the U.S. Department of Energy grant DE-SC-0010399. The goal of this project is to is to develop an on-demand nanoplasmonic platform that combines emerging oxide nanoelectronics with a low-loss semiconductor-friendly plasmonic materials. Toward this goal, several unique heterostructures formed between complex oxides and 2D layered materials have been developed. Based on these material systems, a set of atomic force microscope (AFM) based techniques have been developed that can allow long-living and reversible material phase transitions to be manipulated in nanoscale at room temperature. Using such technique and through interface coupling, we can effectively tune the plasmon propagations in unconventional plasmonic materials such as graphene and VO 2 . In addition, we also discovered a plethora of novel interface enabled electro-optic effects, including the spatial modulation of light using 2DEG, a giant programmable photothermoelectric effects at room temperature, a light induced superconducting transition, and a tunable giant third order optical nonlinearities. These major results are outlined in this report, along with lists of project participants and products.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Physi-sorption of H 2 on pure and boron-doped graphene monolayers: A dispersion-corrected DFT study

Carbon based materials are of interest as potential candidates for H 2 storage. Earlier work has been inconclusive on the effect of boron doping on the energy of H 2 binding. However, earlier work has been inconclusive on the definitive effect of boron doping on the energy of H 2 binding, i.e. isosteric heats of adsorption (Qst). In this work, we completed a systematic DFT study to evaluate this effect, and found that doping graphene with boron provides only minor enhancement in H 2 binding. More importantly, the presence of the electron deficient boron into a graphene ring introduces a defect, such as terminal hydrogen or distortion from planarity, which creates hydrogen adsorption sites with slightly increased Qst. The increase is from ~ 5 kJ/mol H 2 for the pure carbon matrix to ~6 - 7 kJ/mol for the boron doped system. The more strongly bond H 2 is located near the defect and shows little direct interaction with the boron. Most significant enhancement is found in systems where H 2 is confined between layers at a distance of about 7Å. In this case, the H 2 binding nearly doubles, to ~10 kJ/mol for both pure, undistorted graphene, and the 2% boron doped system, containing tetrahedral C atom distortion. Interestingly, at higher doping levels of boron, we found that the Qst decreases compared to the all carbon materials. These finding suggest that interplanar nanoconfinement may be more effective way to enhance H 2 binding than boron doping.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1972

Broadening of the D lines and the relaxation of the resonance levels of sodium due to collisions with helium.

Calculated potentials for the NaHe molecule are used to obtain collision-induced widths and shifts for the sodium D lines together with cross sections for fine-structure transitions and the relaxation of the multipole polarizations of the resonance levels. The atomic collision is treated in an adiabatic approximation in which the colliding atoms form a molecular system which rotates during the collision. We find the resonance lines to be broadened equally and to be approximately 70% wider, and with associated shifts of an order of magnitude smaller, than expected on the basis of van der Waals forces. The dependence of the cross sections for relaxation of the multipole polarizations of the resonance levels on the molecular-coupling conditions and the rotation of the system during collision is discussed and indicates a limitation of the sum rule for these cross sections.

Lewis, E. L.↗
NASA NTRS1973

Spectroscopy of Project Fire 1, April 14, 1964

The Fire 1 test was designed to study the heating of an Apollo-type reentry vehicle. The total reentry complex weighed approximately 230 kg and entered the upper atmosphere at a velocity of 11.5 km/s. The spectrum of the reentry complex has been studied in the wavelength range 3700 to 8800 A, where 102 multiplets of 21 atoms and the band systems of 5 diatomic molecules have been identified. Comparisons with meteor spectra are made.

Millman, P. M.↗
NASA NTRS1974

Short-range interaction between hydrogen molecules

Recent calculations of the ground state energy of a system of four hydrogen atoms are reviewed with the aim of discerning the short-range repulsive part of the interaction potential between two hydrogen molecules. Extended-basis CI calculations which include a diffuse 2p orbital appear to be capable of determining the total interaction energy between to hydrogen molecules for any separation. Consistent results of such calculations suggest that the potential for intermolecular separations in the region from 1 to 2.5 A can now be specified to better than 10% with considerable confidence. Analytic fits to spherical averages of these results are presented.

Mcmahan, A. K.↗
NASA NTRS1974

Electron-impact excitation of the 3S0 and 5S0 states of atomic oxygen

The conditions of electron-impact excitation in flowing oxygen downstream from a discharge are reinterpreted. It is shown that total oxygen mass flow is not conserved as the discharge is turned on and off, even though the inlet flow rate remains constant. The total amount of gas is diminished when the discharge is turned on, apparently due to collection of atomic oxygen by the system walls. A revised total cross section is reported for the excitation of 1304-A radiation.

Stone, E. J.↗
NASA NTRS1984

Outer satellite atmospheres: Their nature and planetary interactions

Significant insights regarding the nature and interactions of Io and the planetary magnetosphere were gained through modeling studies of the spatial morphology and brightness of the Io sodium cloud. East-west intensity asymmetries in Region A are consistent with an east-west electric field and the offset of the magnetic and planetary-spin axes. East-west orbital asymmetries and the absolute brightness of Region B suggest a low-velocity (3 km/sec) satellite source of 1 to 2 x 10(26) sodium atoms/sec. The time-varying spatial structure of the sodium directional features in near Region C provides direct evidence for a magnetospheric-wind-driven escape mechanism with a high-velocity (20 km/sec) source of 1 x 10(26) atoms/sec and a flux distribution enhanced at the equator relative to the poles. A model for the Io potassium cloud is presented and analysis of data suggests a low velocity source rate of 5 x 10(24) atoms/sec. To understand the role of Titan and non-Titan sources for H atoms in the Saturn system, the lifetime of hydrogen in the planetary magnetosphere was incorporated into the earlier Titan torus model of Smyth (1981) and its expected impact discussed. A particle trajectory model for cometary hydrogen is presented and applied to the Lyman-alpha distribution of Comet Kohoutek (1973XII).

Smyth, W. H.↗