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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 955 records · Page 53
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

A j eff = 1/2 Kitaev material on the triangular lattice: the case of NaRuO 2

Motivated by recent reports of a quantum-disordered ground state in the triangular lattice compound NaRuO 2 , we derive a j eff = 1/2 magnetic model for this system by means of first-principles calculations. The pseudospin Hamiltonian is dominated by bond-dependent off-diagonal Γ interactions, complemented by a ferromagnetic Heisenberg exchange and a notably antiferromagnetic Kitaev term. In addition to bilinear interactions, we find a sizable four-spin ring exchange contribution with a strongly anisotropic character, which has been so far overlooked when modeling Kitaev materials. The analysis of the magnetic model, based on the minimization of the classical energy and exact diagonalization of the quantum Hamiltonian, points toward the existence of a rather robust easy-plane ferromagnetic order, which cannot be easily destabilized by physically relevant perturbations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Integrated Effects of Site Hydrology and Vegetation on Exchange Fluxes and Nutrient Cycling at a Coastal Terrestrial‐Aquatic Interface

Abstract The complex interactions among soil, vegetation, and site hydrologic conditions driven by precipitation and tidal cycles control the biogeochemical transformations and bi‐directional exchange of carbon and nutrients across the terrestrial–aquatic interfaces (TAIs) in coastal regions. This study uses a highly mechanistic model, Advanced Terrestrial Simulator (ATS)‐PFLOTRAN, to explore how these interactions affect exchanges of materials and carbon and nitrogen cycling. We used a transect in the Chesapeake Bay region that spans zones of open water, coastal wetland, transition, and upland forest. We designed several simulation scenarios to parse the effects of the individual controlling factors and the sensitivity of carbon cycling to reaction rate parameters derived from laboratory experiments. Our simulations reveal an active zone for carbon cycling under the transition zones between the wetland and the upland. Evapotranspiration is found to enhance the exchange fluxes between the surface and subsurface domains, resulting in a higher dissolved oxygen concentration in the TAIs. The transport of organic carbon derived from plant leaves and roots provide an additional source of organic carbon needed for the aerobic respiration and denitrification processes in the TAIs. The variability in reaction rate parameters associated with microbial activities is also found to play a dominant role in controlling the heterogeneity and dynamics of the simulated redox conditions. This modeling‐focused exploratory study enabled us to better understand the complex interactions among soil, water and microbes that govern the hydro‐biogeochemical processes at the TAIs, which is an important step toward representing coastal ecosystems in larger‐scale Earth system models.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Bridge Connectivity Dictates Spin Interactions and Triplet Pair Dynamics in Intramolecular Singlet Fission

Electron spin plays a critical role in determining the structure, dynamics, and reactivities of molecular excited states, including multiexciton processes such as singlet fission. These systems exhibit triplet pair states whose excited state dynamics can be widely tuned through molecular engineering. For example, the electronic coupling between covalently linked chromophores can be readily modulated using chemical bridges to control proximity, quantum interference, or resonance effects. However, less is known about how spin coupling interactions are impacted by chromophore architecture, and how this influences triplet pair recombination dynamics. Here, in this study, we investigate the role of bridge connectivity and chromophore identity in modulating interchromophore exchange and dipolar coupling interactions for a series of pentacene and tetracene dimers bridged by alternant hydrocarbons (phenylene, naphthalene, anthracene). Using both time-resolved electron paramagnetic resonance and transient absorption spectroscopy, we find that the boundedness and recombination pathways of the triplet pair spins are highly sensitive to molecular architecture and chromophore-specific magnetic dipolar interactions. Notably, nominally ferromagnetic and antiferromagnetic eigenstates result in distinct spin state orderings, consistent with predictions from quantum interference-based graphical models. These findings establish new design principles for tuning spin dynamics in iSF materials, with implications for photonic and quantum information applications.

He, Guiying [City Univ. of New York (CUNY), NY (Un↗
DOE OSTI2018

Experimental Constraint on an Exotic Spin- and Velocity-Dependent Interaction in the Sub-meV Range of Axion Mass with a Spin-Exchange Relaxation-Free Magnetometer

Here, we conducted a search for an exotic spin- and velocity-dependent interaction for polarized electrons with an experimental approach based on a high-sensitivity spin-exchange relaxation-free (SERF) magnetometer, which serves as both a source of polarized electrons and a magnetic-field sensor. The experiment aims to sensitively detect magnetic-fieldlike effects from the exotic interaction between the polarized electrons in a SERF vapor cell and unpolarized nucleons of a closely located solid-state mass. We report experimental results on the interaction with 82 h of data averaging, which sets an experimental limit on the coupling strength around 10 –19 for the axion mass m a ≲ 10 –3 eV, within the important axion window.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2018

Effect of Secondary Circulations on the Surface–Atmosphere Exchange of Energy at an Isolated Semi-arid Forest

Afforestation in semi-arid regions can potentially enhance the global carbon sink by increasing the terrestrial biomass. However, the survival of planted forests under such extreme environmental conditions is not guaranteed a priori, and critically depends on the surface–atmosphere exchange of energy. Here, we investigate the pine forest Yatir in Israel, an example of a man-made semi-arid ecosystem, by means of large-eddy simulations. We focus on the interaction between surface–atmosphere exchange and secondary circulations that couple the isolated forest to the surrounding shrubland. The large-eddy simulations feature a grid resolution that resolves the forest canopy in several layers, and are initialized by satellite data and Doppler lidar, eddy-covariance and radiosonde measurements. We perform three large-eddy simulations with different geostrophic wind speeds to investigate the influence of those wind speeds on the surface–atmosphere exchange. We reproduce the measured mean updrafts above the forest and mean downdrafts above the shrubland, which increase in strength with decreasing geostrophic wind speed. The largest updrafts emerge above the older, denser part of the forest, triggering secondary circulations. The spatial extent of these circulations does not cover the entire forest area, although we observe a reduced aerodynamic resistance in the regions of updraft. Our simulations indicate that the enhanced surface–atmosphere exchange of the Yatir forest is not sufficient to compensate for the increased net radiation, due to the lower albedo of the forest with respect to the surroundings, resulting in higher air temperatures inside the forest. However, the difference between the forest and shrubland temperatures decreases with increasing geostrophic wind speed due to reduction in the aerodynamic resistance.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2017

Approaching quantum anomalous Hall effect in proximity-coupled YIG/graphene/h-BN sandwich structure

Quantum anomalous Hall state is expected to emerge in Dirac electron systems such as graphene under both sufficiently strong exchange and spin-orbit interactions. In pristine graphene, neither interaction exists; however, both interactions can be acquired by coupling graphene to a magnetic insulator as revealed by the anomalous Hall effect. Here, we show enhanced magnetic proximity coupling by sandwiching graphene between a ferrimagnetic insulator yttrium iron garnet (YIG) and hexagonal-boron nitride (h-BN) which also serves as a top gate dielectric. By sweeping the top-gate voltage, we observe Fermi level-dependent anomalous Hall conductance. As the Dirac point is approached from both electron and hole sides, the anomalous Hall conductance reaches ¼ of the quantum anomalous Hall conductance 2e 2 /h. The exchange coupling strength is determined to be as high as 27 meV from the transition temperature of the induced magnetic phase. YIG/graphene/h-BN is an excellent heterostructure for demonstrating proximity-induced interactions in two-dimensional electron systems.

36 MATERIALS SCIENCE↗
DOE OSTI2026

The Impact of Catalyst Layer Properties and Transport Layer Interactions on Rutile Iridium Oxide Anode Durability in Proton Exchange Membrane Electrolysis

The performance and durability of proton exchange membrane electrolyzers are governed by the interplay between catalyst inks and integration, the resulting catalyst layer (CL) structure, and the interface between the CL and porous transport layer (PTL). In this study, we examine the impact of these factors on cell performance and degradation using rutile IrO2 as the anode catalyst. The two commercial rutile IrO2 catalysts differ from each other and from the amorphous benchmark in agglomerate size and ink stability. This has implications for CL morphology and electronic connectivity. In the context of long-term pressurized operation for up to 1000 h, the selection of the PTL has a marginal effect on the durability of CLs with good structural and compositional properties, whereas poorly structured CLs demonstrate evident degradation when used with certain PTLs. Poor CL properties amplify the negative impact of non-ideal CL/PTL interfaces, demonstrating the importance of CL/PTL interface engineering.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Interactions Between Clouds and Wind-Driven Surface Heat Exchanges over Land

Earth system model experiments show that increasing horizontal resolution fundamentally alters the simulated soil-moisture-precipitation feedback. Kilometer-scale simulations often produce weaker or even negative feedback compared to coarse-resolution models. A key difference of kilometer-scale models is that they resolve mesoscale secondary circulations, including boundary layer horizontal rolls and cellular structures, in addition to cold pools and downdrafts associated with convective precipitation. However, because the relevant processes occur on yet-smaller scales, these circulations are often poorly resolved. This project demonstrated that boundary layer secondary circulations significantly affect surface heat exchanges and wind gusts, and that current model parameterizations can misrepresent these processes at kilometer-scale resolution. Using DOE Atmospheric Radiation Measurement (ARM) observations and targeted experiments with the DOE Energy Exascale Earth System Model (E3SM), we identified physically unrealistic wind gust and surface flux responses to secondary circulations, diagnosed a systematic overestimation of wind shear in convective cold pools, and uncovered a multivariate relationship between land surface fluxes and the scales of updrafts that form shallow cumulus clouds. These findings provide observation-based recommendations for improving parameterizations of surface fluxes and wind gusts in high-resolution Earth system models, thereby reducing uncertainty in convective storm prediction and land-atmosphere feedbacks.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2019

Deducing Phonon Scattering from Normal Mode Excitations

While the quantum scattering theory has provided the theoretical underpinning for phonon interactions, the correspondence between the phonon modes and normal modes of vibrations has never been fully established; for example, the nature of energy exchange during elementary normal mode interactions remains largely unknown. In this work, by adopting a set of real asymmetric normal mode amplitudes, we first discriminate the normal and Umklapp processes directly from atomistic dynamics. We then demonstrate that the undulating harmonic and anharmonic potentials, which allow a number of interaction pathways, generate several total-energy-conserving forward and backward scattering events including those which are traditionally considered as quantum-forbidden. Although the normal mode energy is proportional to the square of the eigen-frequency, we deduce that the energy exchanged from one mode to another in each elementary interaction is proportional to the frequency – a quantum-like restriction. We anticipate that the current approach can be utilized profitably to discover unbiased scattering channels, many traditionally quantum forbidden, with complex anharmonicities. Our discovery will aid in the development of next-generation Peierls-Boltzmann transport simulations that access normal mode scattering pathways from finite temperature ab initio simulations.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Adaptive Determination of the Optimal Exchange Location in Wall-Modeled Large-Eddy Simulation

Wall-modeled large-eddy simulation introduces a modeling interface (or exchange location) separating the wall-modeled layer from the rest of the domain. The current state-of-the-art is to rely on user expertise when choosing where to place this modeling interface, whether this choice is tied to the grid or not. This paper presents a postprocessing algorithm that determines the exchange location systematically. The algorithm is based on a model for the error in the predicted wall shear stress and a model for the computational cost, and then finds the exchange location that minimizes a combination of the two. Here, the algorithm is tested both a priori and a posteriori using an equilibrium wall model for the flow over a wall-mounted hump, a boundary layer in an adverse pressure gradient, and a shock/boundary-layer interaction. The algorithm produces exchange locations that mostly agree with what an experienced user would suggest, with thinner wall-modeled layers in nonequilibrium flow regions and thicker wall-modeled layers where the boundary layer is closer to equilibrium. This suggests that the algorithm should be useful in simulations of realistic and highly complex geometries.

42 ENGINEERING↗
DOE OSTI2017

On thermal corrections to near-threshold annihilation

We consider non-relativistic ''dark'' particles interacting through gauge boson exchange. At finite temperature, gauge exchange is modified in many ways: virtual corrections lead to Debye screening; real corrections amount to frequent scatterings of the heavy particles on light plasma constituents; mixing angles change. In a certain temperature and energy range, these effects are of order unity. Taking them into account in a resummed form, we estimate the near-threshold spectrum of kinetically equilibrated annihilating TeV scale particles. Weakly bound states are shown to 'melt' below freeze-out, whereas with attractive strong interactions, relevant e.g. for gluinos, bound states boost the annihilation rate by a factor 4 ... 80 with respect to the Sommerfeld estimate, thereby perhaps helping to avoid overclosure of the universe. Modestly non-degenerate dark sector masses and a way to combine the contributions of channels with different gauge and spin structures are also discussed.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2019

Influence of Interligand Interactions and Core-Charge Distribution on Gold Cluster Stability: Enthalpy vs Entropy

Understanding the formation and stability of ligated gold clusters is necessary to direct the scalable solution-phase synthesis of atomically-precise clusters with predetermined properties. Gas-phase studies provide molecular-level insight into ligandgold cluster interactions that control ligand exchange and growth/etching reactions in solution. Here we report a joint experimental and theoretical study of a series of eight gold atom, mixed phosphine, di-cationic clusters using time- and energy-resolved surface induced dissociation (SID) experiments and high-level calculations. Gold clusters were prepared by reduction of a gold salt precursor containing triphenylphosphine (PPh3). Subsequent ligand exchange reactions with methyldiphenylphosphine (MePPh2) generated a distribution of mixed-phosphine gold clusters. Experimentally-derived ligand binding energies and activation entropies for the mixed-ligand gold clusters were compared with ligand removal energies obtained from theoretical calculations. The results show that the exchange ligand, MePPh2, has a lower binding energy to the gold core than PPh3. In addition, both ligands are more strongly bound to the mixed-ligand clusters than to any of the pure PPh3-ligated gold clusters. Larger ligand binding energies in the mixed-ligand clusters are associated with large activation entropies, which become a competing factor determining cluster stability. This study reveals, for the first time, that ligand-ligand Van der Waals interactions contribute substantially to gold cluster stability and may be partially responsible for the large ligand dissociation entropies observed in SID experiments. We propose that ligand-ligand interactions in conjunction with changes in the charge distribution of the gold cores upon ligand removal bring about kinetically-driven fragmentation pathways, which may be responsible for the fast ligand exchange reactions observed in solution. These findings have broad implications for understanding what factors determine the stability of ligated metal clusters as certain ligands may have similar enthalpic and entropic components contributing to overall cluster stability.

Ligare, Marshall R.↗
DOE OSTI2022

Entangled core/shell magnetic structure driven by surface magnetic symmetry-breaking in Cr 2 O 3 nanoparticles

Bulk Cr 2 O 3 is an antiferromagnetic (AFM) oxide that exhibits the magnetoelectric effect at room temperature, with neither spontaneous magnetization nor net electric polarization. These physical properties stem from a subtle competition between exchange and crystal field interactions. In this article, we exploit the symmetry breaking at the surface of Cr 2 O 3 nanoparticles for unbalancing this delicate physical equilibrium. The emerging weak ferromagnetic signal we observe persists up to near room temperature (≈ 270 K) at which the antiferromagnetic order disappears. In addition, an exchange-bias effect, that rapidly decreases on heating from low temperature up to 30 K, is resistant to thermal disorder above 200 K. In conclusion, our findings point to the possible formation of an entangled core/shell magnetic structure, where pinned uncompensated spins at the shell are randomly distributed in a low-temperature spin-glass ordering, with low net magnetic moment and an ordering temperature governed by the AFM Néel temperature.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

The Evolution of Population III and Extremely Metal-poor Binary Stars

Numerical simulations have now shown that Population III (Pop III) stars can form in binaries and small clusters and that these stars can be in close proximity to each other. If so, they could be subject to binary interactions such as mass exchange that could profoundly alter their evolution, ionizing UV and Lyman–Werner photon emission and explosion yields, with important consequences for early cosmological reionization and chemical enrichment. Here we investigate the evolution of Pop III and extremely metal-poor binary stars with the MESA code. We find that interactions ranging from stable mass transfer to common envelope evolution can occur in these binaries for a wide range of mass ratios and initial separations. Mass transfer can nearly double UV photon yields in some of these binaries with respect to their individual stars by extending the life of the companion star, which in turn can enhance early cosmological reionization but also suppress the formation of later generations of primordial stars. Binary interactions can also have large effects on the nucleosynthetic yields of the stars by promoting or removing them into or out of mass ranges for specific SN types. We provide fits to total photon yields for the binaries in our study for use in cosmological simulations.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Version 2.0.0 - M-SPARC: Matlab-Simulation Package for Ab-initio Real-space Calculations

M-SPARC is a Matlab code for performing ab initio Kohn–Sham Density Functional Theory simulations. Version 2.0.0 of the software further extends its capability to include relativistic effects, dispersion interactions, and advanced semilocal/nonlocal exchange–correlation functionals. These features significantly increase the fidelity of first principles calculations that can be performed using M-SPARC.

97 MATHEMATICS AND COMPUTING↗