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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 OSTI2020

The electronic structure of the actinide oxides and their singly and doubly charged cations: A ligand field approach

Abstract Ligand field theory (LFT) calculations of energy levels were performed for the neutral actinide monooxides ( An O) and their singly and doubly ionized cations ( An O + and An O 2+ ) by treating the molecular electronic states as An m+ free‐ion energy levels (where An ∈ Th through Lr and m = 1, 2, 3, or 4) perturbed by the electric field of O 2− or O − . LFT parameters obtained from fits to the energy levels of ThO, ThO + , UO, and UO + were used to compute molecular energy levels for the lowest energy (maximum S c , maximum L c ) 5 f ‐core states of An 4+ , An 3+ , An 2+ , and An + for the majority of the An 4+ O 2− , An 3+ O − , An 3+ O 2− , An 2+ O − , An 2+ O 2− , and An + O − electronic configurations. Simple linear relationships enabled predictions of the dissociation energies for An O, An O + and An O 2+ (where An ∈ Bk through Lr) and ionization energies for An O and An O + (where An ∈ Bk through Lr), mainly based on recent accurate experimental data for the ionization energies of An atoms (where An ∈ Fm, Md, No, and Lr) and correlations with the energetics of the atoms and ions.

Kaledin, Leonid A.↗
DOE OSTI2026

Controllable Formation of Threefold-Coordinated Oxygen in Graphene by Low-Energy Ion Implantation

The atomically precise engineering of impurities in graphene and the understanding of their structural and carrier-dependent electronic properties at the nanoscale are crucial for advancing graphene-based nanoelectronics, catalysis, and energy technologies. Here, we demonstrate controllable incorporation of the elusive 3-fold-coordinated O substitutions into graphene using low-energy O + ion implantation under ultrahigh-vacuum conditions. By combining high-resolution scanning tunneling microscopy and spectroscopy (STM/S), bond-resolved noncontact atomic force microscopy techniques, and density functional theory (DFT) calculations, we resolve both the structural and electronic properties of the O-related defects. The STM/S measurements, corroborated by DFT calculations, uncover a characteristic impurity state that is energetically pinned to the Dirac point across different charge-carrier doping regimes. Molecular dynamics simulations further reveal the distribution of implantation-induced configurations and identify the formation of 3-fold-coordinated O dopants. Furthermore, this work provides a viable route to incorporate 3-fold-coordinated O dopants and opens new opportunities for controlled defect engineering in graphene.

3-fold-coordinated oxygen↗
DOE OSTI2020

Laser-free trapped-ion entangling gates with simultaneous insensitivity to qubit and motional decoherence

The dominant error sources for state-of-the-art laser-free trapped-ion entangling gates are decoherence of the qubit state and the ion motion. The effect of these decoherence mechanisms can be suppressed with additional control fields or with techniques that have the disadvantage of reducing gate speed. In this study, we propose using a near-motional-frequency magnetic field gradient to implement a laser-free gate that is simultaneously resilient to both types of decoherence, does not require additional control fields, and has a relatively small cost in gate speed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Compensation of residual amplitude modulation fluctuations in an optoelectronic system for laser radiation frequency stabilisation

Fluctuations of residual amplitude modulation in a scheme of laser frequency stabilisation by a Fabry – Perot cavity reduce the frequency stability of the laser systems intended for interrogating clock transitions of atoms and ions. The dependences of the residual amplitude modulation on a temperature of the waveguide-based electro-optical modulator used for modulating the radiation phase and on polarisation of the radiation are measured. The parameters are found, at which the influence of the residual amplitude modulation on the frequency stability is minimal. A system for active compensation is created, which reduces the contribution of fluctuations of residual amplitude modulation to the instability down to 2.1 × 10{sup −16}, which makes it possible to reach the thermal noise limit of a silicon cryogenic cavity. (paper)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Oxygenated Molecules measured with a Nitrate Chemical Ionization Mass Spectrometer

These files contain selected oxygenated compounds detected by chemical ionization mass spectrometry with nitrate reagent ion. Detected compounds were grouped by volatility and the time series of the most intense ions in each volatility class are provided here. Volatility (C*) in units of μg m^-3 was calculated using log_10(C*)=(n_ref -n_C)*b_C - (n_O - 3*n_N)*b_O - 2*(((n_O - 3n_N)*n_C) / (n_C + n_O - 3*n_N))*b_CO - n_N* b_N where n_ref = 25, b_c = 0.475m b_O = 0.2, b_N = -0.5, b_CO = 0.9, n_C is the number of carbon atoms in the ion formula, n_O is the number of oxygen atoms in the ion formula, and n_N is the number of nitrogen atoms in the ion formula. Volatility was calculated for each formula (with the nitrate anion excluded) and compounds were assigned into extremely low volatility (ELVOCs, C* < 10^−4.5 μg m^-3), low volatility (LVOCs, 10^−4.5 μg m^-3 ≤ C* < 10^−0.5 μg m^-3), or semi-volatile (SVOCs, 10^−0.5 μg m^-3 ≤ C* < 10^2.5 μg m^-3) bins. All ions were assumed to be detected with a collision-limited sensitivity and thus represent lower bound values. Values are reported as parts per trillion by volume mixing ratio.

Extremely low-volatility organic compounds↗
DOE OSTI2020

$β$-delayed neutron emission studies of 137,138 I and 144,145 Cs performed with trapped ions

A detailed study of the β-delayed neutron emission properties of 137,138 I and 144,145 Cs has been performed by confining ions in the Beta-decay Paul Trap. The daughter ions following β decay emerge from the trapped-ion cloud with negligible scattering allowing reconstruction of the recoil-ion energy from the time of flight. From this information, the neutron-emission branching ratios and neutron-energy spectra were deduced. The results for the 137 I and 144,145 Cs decays are in agreement with previous results performed using direct neutron-detection techniques. In the case of 138 I, a branching ratio of 6.18(50)% is obtained, yielding a value consistent with the more recent results, which are a factor of two larger than measurements made prior to 1978.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Ion-Assisted Nanoscale Material Engineering in Atomic Layers

Achieving deterministic control over the properties of low-dimensional materials with nanoscale precision is a long-sought goal. Mastering this capability has a transformative effect on the design of multifunctional electrical and optical devices. Here, we present an ion-assisted synthetic technique that enables precise control over the material composition and energy landscape of two-dimensional (2D) atomic crystals. Our method transforms binary transition-metal dichalcogenides, like MoSe2, into ternary MoS2αSe2(1-α) alloys with systematically adjustable compositions, α. By piecewise assembly of the lateral, compositionally modulated MoS2αSe2(1-α) segments within 2D atomic layers, we present a synthetic pathway toward the realization of multicompositional designer materials. Our technique enables the fabrication of advanced 2D structures with arbitrary boundaries, dimensions as small as 30 nm, and fully customizable energy landscapes. Our optical characterizations further showcase the potential for implementing tailored optoelectronics in these engineered 2D crystals.

2D materials↗
DOE OSTI2021

Trapped Electrons and Ions as Particle Detectors

Electrons and ions trapped with electromagnetic fields have long served as important high-precision metrological instruments, and more recently have also been proposed as a platform for quantum information processing. Here we point out that these systems can also be used as highly sensitive detectors of passing charged particles, due to the combination of their extreme charge-to-mass ratio and low-noise quantum readout and control. In particular, these systems can be used to detect energy depositions many orders of magnitude below typical ionization scales. As illustrations, we suggest some applications in particle physics. We outline a nondestructive time-of-flight measurement capable of sub-eV energy resolution for slowly moving, collimated particles. We also show that current devices can be used to provide competitive sensitivity to models where ambient dark matter particles carry small electric millicharges $\ll$e. Furthermore, our calculations may also be useful in the characterization of noise in quantum computers coming from backgrounds of charged particles.

47 OTHER INSTRUMENTATION↗
DOE OSTI2025

Optimizing qubit control pulses for state preparation

In the burgeoning field of quantum computing, the precise design and optimization of quantum pulses are essential for enhancing qubit operation fidelity. This study focuses on refining the pulse engineering techniques for superconducting qubits, employing a detailed analysis of square and Gaussian pulse envelopes under various approximation schemes. We evaluated the effects of coherent errors induced by naive pulse designs. Furthermore, we identified the sources of these errors in the Hamiltonian model’s approximation level. We mitigated these errors through adjustments to the external driving frequency and pulse durations, thus implementing a pulse scheme with stroboscopic error reduction. Our results demonstrate that these refined pulse strategies improve performance and reduce coherent errors. Moreover, the techniques developed herein are applicable across different quantum architectures, such as ion-trap, atomic, and photonic systems.

Chirp modulation↗
DOE OSTI2020

Magic-angle semimetals

Abstract Breakthroughs in two-dimensional van der Waals heterostructures have revealed that twisting creates a moiré pattern that quenches the kinetic energy of electrons, allowing for exotic many-body states. We show that cold atomic, trapped ion, and metamaterial systems can emulate the effects of a twist in many models from one to three dimensions. Further, we demonstrate at larger angles (and argue at smaller angles) that by considering incommensurate effects, the magic-angle effect becomes a single-particle quantum phase transition (including in a model for twisted bilayer graphene in the chiral limit). We call these models “magic-angle semimetals”. Each contains nodes in the band structure and an incommensurate modulation. At magic-angle criticality, we report a nonanalytic density of states, flat bands, multifractal wave functions that Anderson delocalize in momentum space, and an essentially divergent effective interaction scale. As a particular example, we discuss how to observe this effect in an ultracold Fermi gas.

Materials Science↗
DOE OSTI2020

Spectroscopic and theoretical studies of UN and UN +

The low-energy electronic states of UN and UN+ have been examined using high-level electronic structure calculations and two-color photoionization techniques. The experimental measurements provided an accurate ionization energy for UN (IE = 50 802 +/- 5 cm -1 ). Spectra for UN+ yielded ro-vibrational constants and established that the ground state has the electronic angular momentum projection omega = 4. Ab initio calculations were carried out using the spin-orbit state interacting approach with the complete active space second-order perturbation theory method. A series of correlation consistent basis sets were used in conjunction with small-core relativistic pseudopotentials on U to extrapolate to the complete basis set limits. The results for UN correctly obtained an omega = 3.5 ground state and demonstrated a high density of configurationally related excited states with closely similar ro-vibrational constants. Similar results were obtained for UN + , with reduced complexity owing to the smaller number of outer-shell electrons. The calculated IE for UN was in excellent agreement with the measured value. Improved values for the dissociation energies of UN and UN + , as well as their heats of formation, were obtained using the Feller-Peterson-Dixon composite thermochemistry method, including corrections up through coupled cluster singles, doubles, triples and quadruples. An analysis of the ab initio results from the perspective of the ligand field theory shows that the patterns of electronic states for both UN and UN + can be understood in terms of the underlying energy level structure of the atomic metal ion.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Three-dimensional modelling of a self-sustained atmospheric pressure glow discharge

The atmospheric pressure glow discharge (APGD) is a relatively simple and versatile plasma source used in diverse applications. Stable APGD operation at high currents, generally a challenge due to instabilities leading to glow-to-arc transition, has been demonstrated using actively-controlled cathodic cooling. This article presents the computational modelling and simulation of a self-sustained direct-current APGD in helium within a 10 mm pin-to-plate inter-electrode gap for currents ranging from 4 to 40 mA. The APGD model is comprised of the conservation equations for total mass, chemical species, momentum, thermal energy of heavy-species and of free electrons, and electric charge. The model equations are discretized using a nonlinear variational multi-scale finite element method that has demonstrated superior accuracy in other plasma flow problems, on a temporal and three-dimensional computational domain suitable to unveil the potential occurrence of instabilities. Modelling results show good agreement with experimental measurements of voltage drop and the same trend but higher values of temperature. The higher temperatures obtained by the simulations appear to be due to the absence of a near-cathode heat dissipation model. Here, the results also reveal that the distribution of electron density and of the ratio of atomic helium ions to total ions transitions from monotonically increasing away from the cathode to presenting a minimum near the centre of the gap with increasing current.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Simulation of plasma transport in MPS-LD linear plasma device by using BOUT++

Here a linear plasma device (LPD) module based on the 2D transport module under the BOUT++ framework is developed in this paper to simulate plasma transport in the LPD. The LPD module includes three parts, i.e. magnetic field calculation, simulation mesh generation and plasma transport setup. The magnetic field is calculated with the circular current loop using the location and current information of each coil. The mesh generation code can produce a simulation mesh for LPD by employing the magnetic field. The plasma transport model is based on the reduced Braginskii equations, which consist of the continuity equation, momentum equation, and energy equation. The fluid neutral model is applied for neutral particle simulation. Deuterium (D) and helium (He) ions and atoms can be simulated by the model. The first attempt to simulate plasma transport in the new LPD, called multiple plasma simulation linear plasma device (MPS-LD), is presented using the developed model. The D plasma transport in the MPS-LD is simulated and benchmarked against the two-point model, showing the validation of the BOUT++ simulation. The effects of radial transport on the heat load to the target are studied, which illustrates the significant impact of the radial diffusivities $D_⟂$ and $\mathcal{X}_{⟂i,e}$ on the plasma. Moreover, the He impurity injection process during the discharge is studied with emphasis on plasma–impurity interactions. The simulation results show that He injection can reduce the plasma energy load to the target significantly, and the efficiency depends on the He source density and injection velocity. The present work provides an alternative and flexible simulation tool for plasma transport in LPDs.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Rephasing spectral diffusion in time-bin spin-spin entanglement protocols

Generating high-fidelity spin-spin entanglement is an essential task of quantum repeater networks for the distribution of quantum information across long distances. Solid-state-based spin-photon interfaces are promising candidates to realize nodes of a quantum network, but are often limited by spectral diffusion of the optical transition, which results in phase errors on the entangled states. Here, we introduce a method to correct phase errors from quasi-static frequency fluctuations after the entangled state is generated, by shelving the emitters in the excited state to refocus the unknown phase. For quasi-static frequency fluctuations, the fidelity is determined only by the lifetime of the excited state used for shelving, making it particularly suitable for systems with a long-lived shelving state with correlated spectral diffusion. Such a shelving state may be found in Kramers doublet systems such as rare-earth emitters and color centers in Si or SiC interfaced with nanophotonic cavities with a strongly frequency-dependent Purcell enhancement. Furthermore, the protocol can be used to generate high-fidelity entangled spin pairs without reducing the rate of entanglement generation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Localization dynamics in a centrally coupled system

In systems in which interactions couple a central degree of freedom and a bath, one would expect signatures of the bath's phase to be reflected in the dynamics of the central degree of freedom. This has been recently explored in connection with many-body localized baths coupled with a central qubit or a single-cavity mode - systems with growing experimental relevance in various platforms. Such models also have an interesting connection with Floquet many-body localization via quantizing the external drive, although this has been relatively unexplored. Here we adapt the multilayer multiconfigurational time-dependent Hartree (ML-MCTDH) method, a well-known tree tensor network algorithm, to numerically simulate the dynamics of a central degree of freedom, represented by a d-level system (qudit), coupled to a disordered interacting one-dimensional spin bath. ML-MCTDH allows us to reach ≈10 2 lattice sites, a far larger system size than what is feasible with exact diagonalization or kernel polynomial methods. From the intermediate time dynamics, we find a well-defined thermodynamic limit for the qudit dynamics upon appropriate rescaling of the system-bath coupling. The spin system shows similar scaling collapse in the Edward-Anderson spin-glass order parameter or entanglement entropy at relatively short times. At longer timescales, we see slow growth of the entanglement, which may arise from dephasing mechanisms in the localized system or long-range interactions mediated by the central degree of freedom. Similar signs of localization are shown to appear as well with unscaled system-bath coupling.

1-dimensional spin chains↗
DOE OSTI2020

Colloidal Dynamics on a Choreographic Time Crystal

A choreographic time crystal is a dynamic lattice structure in which the points comprising the lattice move in a coordinated fashion. These structures were initially proposed for understanding the motion of synchronized satellite swarms. Using simulations, we examine colloids interacting with a choreographic crystal consisting of traps that could be created optically. As a function of the trap strength, speed, and colloidal filling fraction, we identify a series of phases including states where the colloids organize into a dynamic chiral loop lattice as well as a frustrated induced liquid state and a choreographic lattice state. We show that transitions between these states can be understood in terms of vertex frustration effects that occur during a certain portion of the choreographic cycle. Overall, our results can be generalized to a broader class of systems of particles coupled to choreographic structures, such as vortices, ions, cold atoms, and soft matter systems.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Multidimensional Coherent Spectroscopy of Molecular Polaritons: Langevin Approach

We present a microscopic theory for nonlinear optical spectroscopy of N molecules in an optical cavity. Using the Heisenberg-Langevin equation, an analytical expression is derived for the time- and frequency-resolved signals accounting for arbitrary numbers of vibrational excitations. We identify clear signatures of the polariton-polaron interaction from multidimensional projections of the signal, e.g., pathways and timescales. Cooperative dynamics of cavity polaritons against intramolecular vibrations is revealed, along with a crosstalk between long-range coherence and vibronic coupling that may lead to localization effects. Our results further characterize the polaritonic coherence and the population transfer that is slower.

74 ATOMIC AND MOLECULAR PHYSICS↗