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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 793 records · Page 44
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Toward radiative-limited coherence of erbium dopants in a nanophotonic resonator

Atomic-like emitters in the solid state serve as important resources in the advancement of future quantum networks. In particular, intra-4f optical transitions of rare earth ions exhibit excellent coherence properties thanks to the shielding effect of outer electrons. Still, the presence of various dephasing channels in solid state hosts introduces additional decoherence beyond the radiative decay, causing the coherence time of most rare earth doped materials to be over an order of magnitude lower than the radiative limit. Such obstacle prevents the emission of indistinguishable photons from rare earth ions, which is an essential requirement for various quantum applications. In this work, we perform optical coherence study on erbium ions doped in thin-film lithium niobate by patterning photonic crystal resonators with quality factor around 100 k and sub-λ3 mode volume. Leveraging the combination of long coherence and strong Purcell enhancement in the cavity, we show that the coherence time measured with photon echo approaches the radiative limit (80%), representing a 50-fold improvement compared to the waveguide case. Our results present promising prospects toward utilizing rare earth doped materials as quantum repeaters and sources of indistinguishable photons.

Physics↗
DOE OSTI2024

Self-similar Reynolds-averaged mechanical–scalar turbulence models for reshocked Richtmyer–Meshkov instability-induced mixing in the small Atwood number limit

Analytical self-similar solutions to two-, three-, and four-equation Reynolds-averaged mechanical–scalar turbulence models describing incompressible turbulent Richtmyer–Meshkov instability-induced mixing in planar geometry derived in the small Atwood number limit are extended to construct models for reshocked Richtmyer–Meshkov mixing. In this study, the models are based on the turbulent kinetic energy K and its dissipation rate ε, together with the scalar variance S and its dissipation rate χ modeled either differentially or algebraically. The three- and four-equation models allow for a simultaneous description of mechanical and scalar mixing, i.e., mixing layer growth and molecular mixing. Mixing layer growth parameters and other physical observables were obtained explicitly as functions of the model coefficients and were used to calibrate the model coefficients. Here, the solutions for the singly shocked Richtmyer–Meshkov case for the mixing layer width and the turbulent fields are used to construct piecewise-continuous generalizations of these quantities for times after reshock. For generality, the post-reshock mixing layer width is not assumed to grow with the same power-law as the pre-reshock width, and an impulsive approximation applied to Rayleigh–Taylor instability growth is used to establish the expression for the post-reshock width. A four-equation model is then used to illustrate the spatiotemporal behavior of the mean and turbulent fields and late-time turbulent equation budgets across the mixing layer. The reference solutions derived here can provide systematic calibrations and better understanding of mechanical–scalar turbulence models and their predictions for reshocked Richtmyer–Meshkov instability-induced turbulent mixing in the very large Reynolds number limit.

42 ENGINEERING↗
DOE OSTI2023

Beyond the Condon limit: Condensed phase optical spectra from atomistic simulations

While dark transitions made bright by molecular motions determine the optoelectronic properties of many materials, simulating such non-Condon effects in condensed phase spectroscopy remains a fundamental challenge. We derive a Gaussian theory to predict and analyze condensed phase optical spectra beyond the Condon limit. Our theory introduces novel quantities that encode how nuclear motions modulate the energy gap and transition dipole of electronic transitions in the form of spectral densities. By formulating the theory through a statistical framework of thermal averages and fluctuations, we circumvent the limitations of widely used microscopically harmonic theories, allowing us to tackle systems with generally anharmonic atomistic interactions and non-Condon fluctuations of arbitrary strength. We show how to calculate these spectral densities using first-principles simulations, capturing realistic molecular interactions and incorporating finite-temperature, disorder, and dynamical effects. Our theory accurately predicts the spectra of systems known to exhibit strong non-Condon effects (phenolate in various solvents) and reveals distinct mechanisms for electronic peak splitting: timescale separation of modes that tune non-Condon effects and spectral interference from correlated energy gap and transition dipole fluctuations. We further introduce analysis tools to identify how intramolecular vibrations, solute–solvent interactions, and environmental polarization effects impact dark transitions. Moreover, we prove an upper bound on the strength of cross correlated energy gap and transition dipole fluctuations, thereby elucidating a simple condition that a system must follow for our theory to accurately predict its spectrum.

Chemistry↗
DOE OSTI2024

First-principles study of defects and doping limits in CaO

Calcium oxide (CaO) is a promising host for quantum defects because of its ultrawide bandgap and potential for long spin coherence times. Using hybrid functional calculations, we investigate the intrinsic point defects and how they limit Fermi-level positions and doping in CaO. We find calcium and oxygen vacancies to be the most common intrinsic defects, acting as compensating acceptors and donors, respectively. Oxygen interstitials are also prevailing under O-rich conditions and act as compensating donors. Due to compensation by these defects, O-poor conditions are required to dope CaO n-type, while O-rich conditions are required for p-type doping. We find that, at room temperature, intrinsic CaO can only achieve Fermi-level positions between 1.76 eV above the valence-band maximum (VBM) and 1.73 eV below the conduction-band minimum (CBM). If suitable shallow dopants are found, the allowed range of Fermi levels would increase to between VBM + 0.53 eV and CBM − 0.27 eV and is set by the compensating intrinsic defects. Additionally, we study hydrogen impurities, and show that hydrogen will not only limit p-type doping but can also act as shallow donor when substituting oxygen (HO defects).

Physics↗
DOE OSTI2024

Beyond the Debye–Hückel limit: Toward a general theory for concentrated electrolytes

The phenomenon of underscreening in concentrated electrolyte solutions leads to a larger decay length of the charge–charge correlation than the prediction of Debye–Hückel (DH) theory and has found a resurgence of both theoretical and experimental interest in the chemical physics community. To systematically understand and investigate this phenomenon in electrolytes requires a theory of concentrated electrolytes to describe charge–charge correlations beyond the DH theory. We review the theories of electrolytes that can transition from the DH limit to concentrations where charge correlations dominate, giving rise to underscreening and the associated Kirkwood Transitions (KTs). In this perspective, we provide a conceptual approach to a theoretical formulation of electrolyte solutions that exploits the competition between molecular-informed short-range (SR) and long-range interactions. We demonstrate that all deviations from the DH limit for real electrolyte solutions can be expressed through a single function ΣQ that can be determined both theoretically and numerically. Importantly, ΣQ can be directly related to the details of SR interactions and, therefore, can be used as a tool to understand how differences in representations of interaction can influence collective effects. The precise function form of ΣQ can be inferred through a Gaussian field theory of both the number and charge densities. The resulting formulation is validated by experiment and can accurately describe the collective phenomenon of screening in concentrated bulk electrolytes. Importantly, the Gaussian field theory predictions of the screening lengths appear to be less than ∼1 nm at concentrations above KTs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Calculating the space-charge-limited current density for nonplanar geometries by simulating the charge-free electric field

Calculating the space-charge-limited-current density (SCLCD) for a complicated diode geometry often requires computationally expensive particle-in-cell (PIC) codes. Here, this paper addresses this issue by using the charge-free electric field $E_0$ calculated using COMSOL Multiphysics to determine local and global SCLCD. The SCLCD obtained by using the surface average of $|E_0|^2$ on the cathode recovers theoretical results for one-dimensional (1D) planar, cylindrical, and tip-to-tip geometries in appropriate limits. We next compared tip-to-tip calculations with the SCLCD obtained using the PIC code Empire. The SCLCD calculated using COMSOL agreed well with Empire for flatter 1D tip-to-tip geometries and diverged with increasing sharpness. Physically, Empire predicts lower SCLCD than COMSOL because the electrons spread due to concentrated space-charge at the tip, whereas theory assumes that the electrons follow the charge-free electric field lines. We further assess the behavior of the SCLCD for tips protruding from the centers of flat, circular plates of various areas. Larger plate areas with constant tip size recover the 1D planar SCLCD globally and 1D tip-to-tip SCLCD locally, while reducing the difference between Empire and COMSOL calculations since larger plates capture more of the emitted electrons, reducing SCLCD suppression due to beam spreading. These results show that charge-free electric field simulations can be used to determine the SCLCD without needing to simulate particle dynamics in PIC.

Wright, Jack K. [Purdue Univ., West Lafayette, IN ↗
DOE OSTI2020

Possibilities of using practical limitations of an eavesdropper in quantum cryptography

An important advantage of quantum cryptography over classical cryptography consists in the fact that the security of the transmitted keys is not related to the assumptions about the eavesdropper capabilities and is guaranteed by the laws of nature. Nevertheless, in some situations it makes sense to consider some reasonable assumptions about the eavesdropper capabilities, which can increase the secret key distribution rate. Methods are proposed for legitimate users to employ some practical limitations, and attacks are constructed that the eavesdropper can apply under the conditions of these limitations. (paper)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Laser cooling limits in fields with a polarisation gradient of atoms with different recoil energies

Based on the numerical solution of the quantum kinetic equation for the atomic density matrix, which makes it possible to accurately take into account the recoil effects in the interaction of atoms with field photons, we have studied the limits of laser cooling of atoms using closed optical transitions characterised by different recoil parameters (the ratio of the recoil energy to the natural linewidth). It is shown that for optical transitions with an insufficiently small recoil parameter, the polarisation effects, which lead to the possibility of sub-Doppler laser cooling, lose their efficiency and do not ensure an attainment of the temperature below the Doppler limit. The analysis performed allows one to outline the boundaries of the sub-Doppler theory of laser cooling of atoms. (paper)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Intertwined spin, charge, and pair correlations in the two-dimensional Hubbard model in the thermodynamic limit

Significance The high-temperature superconducting cuprates are governed by intertwined striped magnetic and charge orders, in addition to superconductivity. Remarkably similar behavior has also been seen in numerical calculations for the Hubbard model describing the copper–oxygen layers in these materials. Finite-cluster methods typically find that spin- and charge-stripe order dominates, while embedded quantum-cluster methods, which access the thermodynamic limit, often conclude that superconductivity does. Here, we report the observation of fluctuating spin and charge stripes in an embedded cluster calculation for the Hubbard model. This discovery demonstrates that striped states survive in the thermodynamic limit and allows us to study their influence on the model’s superconducting properties, where we find evidence for pair-density-wave correlations intertwined with the stripe correlations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Annihilation-limited long-range exciton transport in high-mobility conjugated copolymer films

A combination of ultrafast, long-range, and low-loss excitation energy transfer from the photoreceptor location to a functionally active site is essential for cost-effective polymeric semiconductors. Delocalized electronic wavefunctions along π-conjugated polymer (CP) backbone can enable efficient intrachain transport, while interchain transport is generally thought slow and lossy due to weak chain–chain interactions. In contrast to the conventional strategy of mitigating structural disorder, amorphous layers of rigid CPs, exemplified by highly planar poly(indacenodithiophene-co-benzothiadiazole) (IDT-BT) donor-accepter copolymer, exhibit trap-free transistor performance and charge-carrier mobilities similar to amorphous silicon. Here, we report long-range exciton transport in HJ -aggregated IDTBT thin-film, in which the competing exciton transport and exciton–exciton annihilation (EEA) dynamics are spectroscopically separated using a phase-cycling-based scheme and shown to depart from the classical diffusion-limited and strong-coupling regime. In the thin film, we find an annihilation-limited mechanism with ≪100% per-encounter annihilation probability, facilitating the minimization of EEA-induced excitation losses. In contrast, excitons on isolated IDTBT chains diffuse over 350 nm with 0.56 cm 2 s −1 diffusivity, before eventually annihilating with unit probability on first contact. We complement the pump–probe studies with temperature-dependent photocurrent and EEA measurements from 295 K to 77 K and find a remarkable correspondence of annihilation rate and photocurrent activation energies in the 140 K to 295 K temperature range.

Shi, Yuping (ORCID:0000000318289415)↗
DOE OSTI2026

Circumventing thermodynamic limitations in converting carbon dioxide into carbon nanotubes via tandem catalysis

Carbon nanotubes (CNTs) are important materials for electronics and structural composites, but their production still relies on hydrocarbon-based chemical vapor deposition, an energy-intensive and fossil-dependent process, limited by rapid catalyst deactivation. Using CO2 as a carbon feedstock offers a sustainable route for CNT synthesis, yet direct CO2 conversion to CNTs is thermodynamically unfavorable and existing CO2-to-carbon pathways mainly yield amorphous or weakly graphitized solids. Here, we demonstrate a tandem electrochemical–thermochemical (EC-TC) strategy that overcomes these limitations. CO2 is first electrochemically reduced to a tunable mixture of C2H4 and CO, which is directly fed into a thermochemical reactor and converted into CNTs with controllable morphology and high CNT-to-metal mass ratios (~200) over NiFe catalysts at 750 °C. In situ synchrotron-based characterization and density functional theory calculations reveal that CO dissociation and C2H4 decomposition on NiFe alloys cooperatively promote CNT nucleation and sustained growth. This EC-TC strategy establishes a modular route for converting CO2 into value-added carbon nanomaterials.

03 NATURAL GAS↗
DOE OSTI2024

A five-year milestone: reflections on advances and limitations in GeoAI research

The Annual Meeting of the American Association of Geographers (AAG) in 2023 marked a five-year milestone since the first Geospatial Artificial Intelligence (GeoAI) Symposium was held at AAG in 2018. In the past five years, progress has been made while open questions remain. In this context, we organized an AAG panel and invited five panellists to discuss the advances and limitations in GeoAI research. The panellists commended the successes, such as the development of spatially explicit models, the production of large-scale geographic datasets, and the use of GeoAI to address real-world problems. The panellists also shared their thoughts on limitations in current GeoAI research, which were considered as opportunities to engage theories in geography, enhance model explainability, quantify uncertainty, and improve model generalizability. This article summarizes the presentations from the panellists and also provides after-panel thoughts from the organizers. We hope that this article can make these thoughts more accessible to interested readers and help stimulate new ideas for future breakthroughs.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

The role of intermediate ΔΔ states in nucleon–nucleon scattering in the large-Nc and unitary limits, and ΔΔ and ΩΩ scattering

We explore potential explanations for why using large-Nc (Nc is the number of colors) scaling to determine the relative size of few-nucleon low-energy operators agrees with experiment even when dynamical Δ’s are not explicitly included. Given that the large-Nc analysis is predicated on the nucleons and Δ’s being degenerate, this is a curious result. We show that for purely S-wave interactions the relationships dictated by large-Nc scaling are unaffected whether the Δ is included or not. In the case of higher partial waves that do not mix with S-waves, the impact of the Δ is perturbative, which makes the agreement with naive (Δ-less) large-Nc ordering unsurprising. For higher partial waves that mix with S-waves, the nucleon and Δ would need to decouple to get agreement with naive large-Nc ordering. We find all NN, ΔN, and ΔΔ low energy coefficients for leading-order baryon–baryon scattering in Δ-full pionless effective field theory in terms of the two independent parameters dictated by the SU(2F) spin-flavor symmetry that arises in the Nc → ∞ limit. Because of recent lattice quantum chromodynamics results and experimental interest, we extend our analysis to the three-flavor case to study ΩΩ scattering. We show that in the unitary limit (where scattering lengths become infinite) one of the two SU(2F) parameters is driven to zero, resulting in enhanced symmetries, which agree with those found in spin-1/2 entanglement studies.

Richardson, Thomas R↗
DOE OSTI2020

A methodology to compute the critical current limit in Nb3Sn magnets

Numerous experiments have shown that the loads applied to Nb3Sn strands and cables can reduce their critical current. Experiments, performed on uniaxially loaded strands, allowed to define clear laws to describe the evolution of the critical surface as a function of the applied current, field, temperature and strain. It is, however, still unclear how these laws can be applied to superconducting magnets. The present paper proposes a methodology to estimate the critical current and temperature margin reduction on superconducting magnets due to stress on the superconducting material. The methodology is tested on the MQXF magnets, a quadrupole developed for the High Luminosity LHC project, and successfully validated by comparing computed strain with data from strain gauge measurements. Overall, results suggested that, because of the stresses arising in winding during assembly, cool-down and powering, the current limit of the magnet is lower than the expected short sample limit, and that the most critical region does not coincide with the peak field location.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Improvement on the plasma performances via application of flowing lithium limiters in EAST tokamak

Three generation of flowing liquid lithium (FLiLi) limiters have been developed and successfully tested in EAST since 2014. It was confirmed that liquid Li could be driven by an innovative in-vessel DC electromagnetic J × B pump to form a recirculating loop. The FLiLi design was continuously upgraded, resulting in improvement of the liquid Li surface coverage (>80%), elimination of surface erosion, and the increase of heat exhaust capability. Promising results are obtained during FLiLi operations, including a reduction of impurities and recycling to improve plasma confinement, and a mitigation of ELM activity in H-mode plasmas. The FLiLi limiter program has shown basic compatibility with H-mode discharges with auxiliary heating power up to 8.3 MW. These efforts will expand to flowing liquid Li PFC in high heat flux zones, e.g. near the divertor strike point in reactors.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

Real-time avoidance of the L-mode and H-mode density limit via machine-learned stability metrics

Reliable operation of burning plasma tokamaks will require robust control strategies to avoid macroscopic instability limits such as the L-mode and H-mode density limits (LDL, HDL). In this work, we explore closed-loop avoidance of these phenomena at DIII-D using machine-learned risk metrics. Feedback control is implemented via the ‘DL Supervisor’ scheme, which regulates the chosen risk metric by reducing the density target or increasing NBI heating in real-time. Using the LDL 25 risk metric, the LDL is reproducibly suppressed. We also introduce an HDL risk metric in this study, HDL 25 , which reduces the False Positive Rate by 2x compared to the Greenwald fraction. Applying this scaling to a plasma current ramp-down, we successfully avoid an HDL-driven H/L back-transition. These experiments constitute the first demonstration of real-time DL avoidance using machine-learned risk metrics. These instability metrics outline a path to safer high-density operation, more reliable ramp-down scenarios, and improved off-normal control for next-step devices such as ITER and SPARC.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Limits to forests-based mitigation in integrated assessment modelling: global potentials and impacts under constraining factors

Forests-based measures such as afforestation/reforestation (A/R) and reducing deforestation (RDF) are considered promising options to mitigate climate change, yet their mitigation potentials are limited by economic and biophysical factors that are largely uncertain. The range of mitigation potential estimates from integrated assessment models raises concerns about the capacity of land systems to provide realistic, cost-effective and permanent land-based mitigation. We use the Global Change Analysis Model to quantify the economic mitigation potential of forests-based measures by simulating a climate policy including a tax on greenhouse gas emissions from agriculture, forestry, and other land uses. In addition, we assess how constraining unused arable land (UAL) availability, forestland expansion rates, and global bioenergy demand may influence the forests-based mitigation potential by simulating scenarios with alternative combinations of constraints. Results show that the average forests-based mitigation potential in 2020–2050 increases from 738 MtCO 2 .yr -1 through a forestland increase of 86 Mha in the fully constrained scenario to 1394 MtCO 2 .yr -1 through a forestland increase of 146 Mha when all constraints are relaxed. Regional potentials in terms of A/R and RDF differ strongly between scenarios: unconstrained forest expansion rates mostly increase A/R potentials in northern regions (e.g., +120 MtCO 2 .yr -1 in North America); while unconstrained UAL conversion and low bioenergy demand mostly increase RDF potentials in tropical regions (e.g., +76 and +68 MtCO 2 .yr -1 in Southeast Asia, respectively). This study shows that forests-based mitigation is limited by many factors that constrain the rates of land use change across regions. These factors, often overlooked in modelling exercises, should be carefully addressed for understanding the role of forests in global climate mitigation and defining pledges towards the Paris Agreement.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Declines in ice cover are accompanied by light limitation responses and community change in freshwater diatoms

The rediscovery of diatom blooms embedded within and beneath the Lake Erie ice cover (2007–2012) ignited interest in psychrophilic adaptations and winter limnology. Subsequent studies determined the vital role ice plays in winter diatom ecophysiology as diatoms partition to the underside of ice, thereby fixing their location within the photic zone. Yet, climate change has led to widespread ice decline across the Great Lakes, with Lake Erie presenting a nearly “ice-free” state in several recent winters. It has been hypothesized that the resultant turbid, isothermal water column induces light limitation amongst winter diatoms and thus serves as a competitive disadvantage. To investigate this hypothesis, we conducted a physiochemical and metatranscriptomic survey that spanned spatial, temporal, and climatic gradients of the winter Lake Erie water column (2019–2020). Our results suggest that ice-free conditions decreased planktonic diatom bloom magnitude and altered diatom community composition. Diatoms increased their expression of various photosynthetic genes and iron transporters, which suggests that the diatoms are attempting to increase their quantity of photosystems and light-harvesting components (a well-defined indicator of light limitation). We identified two gene families which serve to increase diatom fitness in the turbid ice-free water column: proton-pumping rhodopsins (a potential second means of light-driven energy acquisition) and fasciclins (a means to “raft” together to increase buoyancy and co-locate to the surface to optimize light acquisition). With large-scale climatic changes already underway, our observations provide insight into how diatoms respond to the dynamic ice conditions of today and shed light on how they will fare in a climatically altered tomorrow.

54 ENVIRONMENTAL SCIENCES↗