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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 451 records · Page 25
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Light sterile neutrinos, left-right symmetry, and 0νββ decay

We investigate neutrinoless double beta (0νββ) decay rates in minimal left-right symmetric models in presence of relatively light right-handed neutrinos. By use of an effective field theory approach, we systematically include all contributions in the model as well as the dependence of the decay amplitude on the masses of right-handed neutrinos. In type-I and type-II seesaw scenarios, we analyze the impact of right-handed neutrinos heavier than about 10 MeV, showing that this effect can lead to a detection of 0νββ decay in the next-generation experiments even for the normal hierarchy and a relatively large right-handed scale set by the mass of hypothetical right-handed gauge bosons. Finally, we comment on a possible connection between light right-handed neutrinos and the strong CP problem.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Optimizing Nonaqueous Sodium–Polysulfide Redox-Flow Batteries: The Role of Solvation Effects with Glyme Solvents

Nonaqueous redox-flow batteries (NARFBs) that use economical alkali metals and the corresponding metal polysulfides are highly attractive for grid-scale energy storage. Although sodium–sulfur systems have been recognized as promising candidates and have been the focus of many studies due to their high earth abundance and energy density, an understanding of the role of the solvation chemistry of commonly used glyme solvents is missing. Herein, we report a systematic investigation into the solvation effects of glyme-based Na-S electrolytes through comprehensive physiochemical experiments and Density Functional Theory (DFT) simulations. Our findings revealed, on one hand, that an optimal coordination strength between glymes and Na + could maintain a relatively smooth Na + diffusion. On the other hand, glyme solvents with extended chain lengths shift the reduction potential of S 8 2– negatively to elevate the formation barrier of undesirable short-chain polysulfides (S n 2– , n ≤ 4) that have high membrane permeability. This solvation phenomenon not only mitigates capacity fading but also extends the operational longevity of the Na-S NARFBs. In conclusion, the results underscore the critical roles of balanced solvent–cation interactions and controlled redox potentials in improving the stability and efficiency of Na-S NARFB systems, marking a significant advancement in the development of sustainable energy storage solutions.

25 ENERGY STORAGE↗
DOE OSTI2021

Heat capacity and thermodynamic functions of partially dehydrated sodium and zinc zeolite A (LTA)

Zeolite A (LTA) is an industrially important zeolite that exhibits sorption-induced framework flexibility, the thermodynamics of which are poorly understood. In this work, we report heat capacity measurements on zinc and sodium zeolite A from 1.8 to 300 K and compare the heat capacity of water in sodium zeolite A with that of water in other zeolites. The heat capacity of zeolitic water varies significantly depending on the hydration level and identity of the host zeolite, and more tightly bound water exhibits strong inflections in its heat capacity curve. This suggests a combination of effects, including differences in water-framework binding strength and hydration-dependent flexibility transitions. We also report fits of the heat capacity data using theoretical functions, and we report values for $C_{P,m}^°$,$Δ_0^TS_m^°$,$Δ_0^TH_m^°$, and $Φ_m^°$ from 0 to 300 K. These results contribute to a systematic thermodynamic understanding of the effects of cation exchange, guest molecule confinement, and sorbate-dependent flexibility transitions in zeolites.

Geochemistry & Geophysics↗
DOE OSTI2020

Theoretical Treatment of the Coriolis Effect Using Hyperspherical Coordinates, with Application to the Ro-Vibrational Spectrum of Ozone

Here, several alternative methods for the description of the interaction between rotation and vibration are compared and contrasted using hyperspherical coordinates for a triatomic molecule. These methods differ by the choice of the z -axis and by the assumption of a prolate or oblate rotor shape of the molecule. For each case, a block-structure of the rotational–vibrational Hamiltonian matrix is derived and analyzed, and the advantages and disadvantages of each method are made explicit. This theory is then employed to compute ro-vibrational spectra of singly substituted ozone; roughly, 600 vibrational states of 16 O 18 O 16 O and 16 O 16 O 18 O isomers combined, with rotational excitations up to J = 5 and both inversion parities (21600 coupled ro-vibrational states in total). Splittings between the states of different parities, so-called K -doublings, are calculated and analyzed. The roles of the asymmetric-top rotor term and the Coriolis coupling term are determined individually, and it is found that they both affect these splittings, but in the opposite directions. Thus, the two effects partially cancel out, and the residual splittings are relatively small. Energies of the ro-vibrational states reported in this work for 16 O 18 O 16 O and 16 O 16 O 18 O are in excellent agreement with literature (available for low-vibrational excitation). New data obtained here for the highly excited vibrational states enable the first systematic study of the Coriolis effect in symmetric and asymmetric isotopomers of ozone.

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

Employing Long-Range Inductive Effects to Modulate Metal-to-Ligand Charge Transfer Photoluminescence in Homoleptic Cu(I) Complexes

Four Cu(I) bis(phenanthroline) photosensitizers formulated from a new ligand structural motif (Cu1-Cu4) coded according to their 2,9-substituents, were synthesized, structurally characterized, and fully evaluated using steady-state and time-resolved absorption and photoluminescence (PL) measurements as well as electrochemistry. The 2,9-disubstituted-3,4,7,8-tetramethyl-1,10-phenanthroline ligands feature the following six-membered ring systems prepared through photochemical synthesis: 4,4-dimethylcyclohexyl (1), tetrahydro-2H-pyran-4-yl (2), tetrahydro-2H-thiopyran-4-yl (3), and 4,4-difluorocyclohexyl (4). Universally, these Cu(I) metal-to-ligand charge transfer (MLCT) chromophores display excited state lifetimes on the microseconds time scale at room temperature, including the three longest-lived homoleptic cuprous phenanthroline excited states measured to date in deaerated CH 2 Cl 2 , τ = 2.5 to 4.3 μs. This series of molecules also feature high PL quantum efficiencies (ΦPL = 5.3 to 12% in CH 2 Cl 2 ). Temperature-dependent PL lifetime experiments confirmed that all these molecules exhibit reverse intersystem crossing and display thermally activated delayed PL from a 1 MLCT excited state lying slightly above the 3 MLCT state, 1050 – 1490 cm -1 . Ultrafast and conventional transient absorption measurements confirmed that the PL originates from the MLCT excited state, which remains sterically arrested, preventing an excessive flattening distortion even when dissolved in Lewis basic CH 3 CN. Combined PL and electrochemical data provided evidence that Cu1-Cu4 are highly potent photoreductants (E ox * = -1.73 to -1.62 V vs. Fc +/o in CH 3 CN), whose potentials are altered solely based on which heteroatoms or substituents are resident on the 2,9-appended ring derivatives. It is proposed that long-range electronic inductive effects are responsible for the systematic modulation observed in the PL spectra, excited state lifetimes, as well as the ground state absorption spectra and redox potentials. Cu1-Cu4 quantitatively follow the energy gap law, correlating well with structurally related cuprous phenanthrolines and are also shown to triplet photosensitize the excited states of 9,10-diphenylanthracene with bimolecular rate constants ranging from 1.61 to 2.82 × 10 8 M –1 s –1 . Furthermore, the ability to tailor both photophysical and electrochemical properties using long-range inductive effects imposed by the 2,9-ring platforms advocates new directions for future MLCT chromophore discovery.

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

An effective field theory for muon conversion and muon decay-in-orbit

Muon conversion is one of the best probes of charged lepton flavor violation. The experimental limit is soon expected to improve by four orders of magnitude, thus calling for precise predictions of the shape of the signal spectrum. Equally important are precise predictions for muon decay-in-orbit, the main background for muon conversion. While the calculation of electromagnetic corrections to the two processes above the nuclear scale does not involve significant challenges, it becomes substantially more complex below that scale due to multiple scales, bound-state effects and experimental setup. Here, we present a systematic framework that addresses these challenges by resorting to a series of effective field theories. Combining Heavy Quark Effective Theory (HQET), Non-Relativistic QED (NRQED), potential NRQED, Soft-Collinear Effective Theory I and II, and boosted HQET, we derive a factorization theorem and present the renormalization group equations. Our framework allows for the proper calculation of precise predictions for the rates of the two processes, with crucial implications for the upcoming muon conversion searches. We also provide the most accurate prediction of the signal shape for those searches.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Non-perturbative quarkonium dissociation rates in strongly coupled quark-gluon plasma

Heavy quarks and quarkonia are versatile probes of the transport properties of the hot QCD medium produced in ultra-relativistic heavy-ion collisions (URHICs). A robust description of heavy-flavor transport coefficients requires a microscopic approach that treats the open and hidden heavy-flavor sectors on the same footing. Here, we employ the quantum many-body T -matrix formalism to evaluate the dissociation rates of heavy quarkonia in the quark-gluon plasma (QGP). The basic ingredient is the heavy-light T -matrix, which utilizes a nonperturbative driving kernel constrained by lattice-QCD data. Its resummation in a ladder series provides a much enhanced interaction strength compared to a previously used perturbative coupling to the quasiparticle partons in the QGP. The in-medium quarkonium properties, particularly their temperature-dependent binding energies, are obtained from selfconsistent calculations with the same interaction kernel, including interference effects (also referred to as the imaginary part of the heavy-quark potential) as well as off-shell parton spectral functions. We systematically investigate the interplay of these effects and elaborate on the connections to the dipole approximation used in effective field theory.

effective field theories of QCD↗
DOE OSTI2021

Unbalanced Parallel I/O: An Often-Neglected Side Effect of Lossy Scientific Data Compression

Lossy compression techniques have demonstrated promising results in significantly reducing the scientific data size while guaranteeing the compression error bounds. However, one important yet often neglected side effect of lossy scientific data compression is its impact on the performance of parallel I/O. Our key observation is that the compressed data size is often highly skewed across processes in lossy scientific compression. To understand this behavior, we conduct extensive experiments where we apply three lossy compressors MGARD, ZFP, and SZ, which are specifically designed and optimized for scientific data, to three real-world scientific applications Gray-Scott simulation, WarpX, and XGC. Our analysis result demonstrates that the size of the compressed data is always skewed even if the original data is evenly decomposed among processes. Such skewness widely exists in different scientific applications using different compressors as long as the information density of the data varies across processes. We then systematically study how this side effect of lossy scientific data compression impacts the performance of parallel I/O. We observe that the skewness in the sizes of the compressed data often leads to I/O imbalance, which can significantly reduce the efficiency of I/O bandwidth utilization if not properly handled. In addition, writing data concurrently to a single shared file through MPI-IO library is more sensitive to the unbalanced I/O loads. Therefore, we believe our research community should pay more attention to the unbalanced parallel I/O caused by lossy scientific data compression.

Wang, Xinying↗
DOE OSTI2021

Isotope effects on transport in LHD

Abstract Isotope effects are one of the most important issues for predicting future reactor operations. Large helical device (LHD) is the presently working largest stellarator/helical device using super conducting helical coils. In LHD, deuterium experiments started in 2017. Extensive studies regarding isotope effects on transport have been carried out. In this paper, the results of isotope effect studies in LHD are reported. The systematic studies were performed adjusting operational parameters and nondimensional parameters. In L mode like normal confinement plasma, where internal and edge transport barriers are not formed, the scaling of global energy confinement time ( τ E ) with operational parameters shows positive mass dependence ( M 0.27 ; where M is effective ion mass) in electron cyclotron heating plasma and no mass dependence ( M 0.0 ) in neutral beam injection heating plasma. The non-negative ion mass dependence is anti-gyro-Bohm scaling. The role of the turbulence in isotope effects was also found by turbulence measurements and gyrokinetic simulation. Better accessibility to electron and ion internal transport barrier (ITB) plasma is found in deuterium (D) plasma than in hydrogen (H). Gyro kinetic non-linear simulation shows reduced ion heat flux due to the larger generation of zonal flow in deuterium plasma. Peaked carbon density profile plays a prominent role in reducing ion energy transport in ITB plasma. This is evident only in plasma with deuterium ions. New findings on the mixing and non-mixing states of D and H particle transports are reported. In the mixing state, ion particle diffusivities are higher than electron particle diffusivities and D and H ion density profiles are almost identical. In the non-mixing state, ion particle diffusivity is much lower than electron diffusivity. Deuterium and hydrogen ion profiles are clearly different. Different turbulence structures were found in the mixing and non-mixing states suggesting different turbulence modes play a role.

Physics↗
DOE OSTI2025

Implementation of scalable suspended superinductors

Superinductors have become a crucial component in the superconducting circuit toolbox, playing a key role in the development of more robust qubits. Enhancing the performance of these devices can be achieved by suspending the superinductors from the substrate, thereby reducing stray capacitance. Here, we present a fabrication framework for constructing superconducting circuits with suspended superinductors in planar architectures. To validate the effectiveness of this process, we systematically characterize both resonators and qubits with suspended arrays of Josephson junctions, ultimately confirming the high quality of the superinductive elements. In addition, this process is broadly compatible with other types of superinductors and circuit designs. Furthermore, our results not only pave the way for scalable superconducting architectures utilizing superinductors but also provide the primitive for future investigation of loss mechanisms associated with the device substrate.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

The impact of tomographic redshift bin width errors on cosmological probes

ABSTRACT Systematic errors in the galaxy redshift distribution n(z) can propagate to systematic errors in the derived cosmology. We characterize how the degenerate effects in tomographic bin widths and galaxy bias impart systematic errors on cosmology inference using observational data from the Deep Lens Survey. For this we use a combination of galaxy clustering and galaxy–galaxy lensing. We present two end-to-end analyses from the catalogue level to parameter estimation. We produce an initial cosmological inference using fiducial tomographic redshift bins derived from photometric redshifts, then compare this with a result where the redshift bins are empirically corrected using a set of spectroscopic redshifts. We find that the derived parameter S8 ≡ σ8(Ωm/.3)1/2 decreases from $0.841^{+0.062}_{-0.061}$ to $0.781^{0.061}_{0.054}$ upon correcting the n(z) errors in the second method.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

The completed SDSS-IV extended Baryon Oscillation Spectroscopic Survey: BAO and RSD measurements from the anisotropic power spectrum of the quasar sample between redshift 0.8 and 2.2

ABSTRACT We measure the clustering of quasars of the final data release (DR16) of eBOSS. The sample contains $343\, 708$ quasars between redshifts 0.8 ≤ z ≤ 2.2 over $4699\, \mathrm{deg}^2$. We calculate the Legendre multipoles (0,2,4) of the anisotropic power spectrum and perform a BAO and a Full-Shape (FS) analysis at the effective redshift zeff = 1.480. The errors include systematic errors that amount to 1/3 of the statistical error. The systematic errors comprise a modelling part studied using a blind N-body mock challenge and observational effects studied with approximate mocks to account for various types of redshift smearing and fibre collisions. For the BAO analysis, we measure the transverse comoving distance DM(zeff)/rdrag = 30.60 ± 0.90 and the Hubble distance DH(zeff)/rdrag = 13.34 ± 0.60. This agrees with the configuration space analysis, and the consensus yields: DM(zeff)/rdrag = 30.69 ± 0.80 and DH(zeff)/rdrag = 13.26 ± 0.55. In the FS analysis, we fit the power spectrum using a model based on Regularised Perturbation Theory, which includes redshift space distortions and the Alcock–Paczynski effect. The results are DM(zeff)/rdrag = 30.68 ± 0.90 and DH(zeff)/rdrag = 13.52 ± 0.51 and we constrain the linear growth rate of structure f(zeff)σ8(zeff) = 0.476 ± 0.047. Our results agree with the configuration space analysis. The consensus analysis of the eBOSS quasar sample yields: DM(zeff)/rdrag = 30.21 ± 0.79, DH(zeff)/rdrag = 3.23 ± 0.47, and f(zeff)σ8(zeff) = 0.462 ± 0.045 and is consistent with a flat ΛCDM cosmological model using Planck results.

Neveux, Richard↗
DOE OSTI2021

Dark Energy Survey Y3 results: blending shear and redshift biases in image simulations

ABSTRACT As the statistical power of galaxy weak lensing reaches per cent level precision, large, realistic, and robust simulations are required to calibrate observational systematics, especially given the increased importance of object blending as survey depths increase. To capture the coupled effects of blending in both shear and photometric redshift calibration, we define the effective redshift distribution for lensing, nγ(z), and describe how to estimate it using image simulations. We use an extensive suite of tailored image simulations to characterize the performance of the shear estimation pipeline applied to the Dark Energy Survey (DES) Year 3 data set. We describe the multiband, multi-epoch simulations, and demonstrate their high level of realism through comparisons to the real DES data. We isolate the effects that generate shear calibration biases by running variations on our fiducial simulation, and find that blending-related effects are the dominant contribution to the mean multiplicative bias of approximately $-2{{\ \rm per\ cent}}$. By generating simulations with input shear signals that vary with redshift, we calibrate biases in our estimation of the effective redshift distribution, and demonstrate the importance of this approach when blending is present. We provide corrected effective redshift distributions that incorporate statistical and systematic uncertainties, ready for use in DES Year 3 weak lensing analyses.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Multifunctional light beam source for surface slope measuring long trace profilers

To fully exploit the advantages of fourth-generation synchrotron light sources, diffraction-limited-storage-rings (DLSR) and fully coherent free electron lasers (FELs), beamline mirrors and diffraction grating must be of exceptional quality. To achieve the required mirror and grating quality, the metrology instrumentation and methods used to characterize these challenging optics and, even more so, optical assemblies must also offer exceptional functionality and performance. One of the most widely used slope measuring instruments for characterizing x-ray optics is the long trace profiler (LTP). The easily reconfigurable mechanical design of the LTP allows optimization of the profiler arrangement to the specifics of a particular metrology task. Here, we discuss the optical schematic, design, and performance of an original multifunctional light beam source that provides functional flexibility of the LTP optical sensor. With this source, the LTP can be easily reconfigured for measurements of x-ray mirrors or diffraction gratings that have widely different source coherence requirements. Usage of a source with a low degree of coherence for mirror metrology helps to suppress the LTP systematic errors due to spurious interference effects in the LTP optical elements. A high-coherence narrow-band source is used for groove-density-distribution characterization of x-ray diffraction gratings. The systematic error and spatial resolution of the LTP with the different sources is also measured and analyzed.

Yashchuk, Valeriy V.↗
DOE OSTI2021

Computational Approach for Rapidly Predicting Temperature–Dependent Polymer Solubilities Using Molecular–Scale Models

One promising approach to recycle multicomponent plastic waste (e. g., multilayer plastic films) is selective dissolution. Selective dissolution is a solvent-mediated process in which differences in polymer solubility in a carefully chosen solvent system are exploited to recover a target polymer. Here, a computational approach was developed that rapidly predicts temperature-dependent polymer solubilities to guide the design of solvent systems for solvent-mediated polymer recycling. Polymer conformations were obtained from molecular dynamics simulations by modeling the polymer as a short oligomer and then used as input to the conductor-like screening model for real solvents (COSMO-RS) for solubility predictions. Using polyethylene (PE) and ethylene vinyl alcohol (EVOH) as representative polymers, the effect of simulation parameters was systematically studied, and predicted solubilities were found to be in good agreement with experimental measurements. Furthermore, the applicability of the approach was demonstrated by identifying selective solvents for PE and EVOH dissolution from a library of 524 solvents.

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

Can black holes preserve 𝒩 > 4 supersymmetry?

The dynamics of near-BPS black holes are governed by the breaking of the conformal symmetry that emerges near their horizons. Using the classification of superconformal symmetries, we systematically classify and quantize all effective theories that can arise in the near-BPS limit of black holes. Using these results, we argue — under certain physical assumptions — that BPS black holes cannot preserve more than four supercharges. This conclusion is consistent with existing constructions in string theory.

Black Holes in String Theory↗
DOE OSTI2020

Origin of dislocation structures in an additively manufactured austenitic stainless steel 316L

In this experiment, the origin of dislocation structures in AM stainless steels was systematically investigated by controlling the effect of thermal stress through geometric constraints for the first time. Stainless steel 316L parts were produced in the form of “1D” rods, “2D” walls, and "3D" rectangular prisms to evaluate the effect of constraints to thermal expansion/shrinkage on the development of defect microstructures and to elucidate the origin of additively manufactured (AM) dislocation microstructures. Dislocation density, organization, chemical micro-segregation, precipitate structures, and misorientations were analyzed as a function of increasing constraints around solidifying material in 1D, 2D, and 3D components built using both directed energy deposition (DED) and powder-bed selective laser melting (SLM). In DED parts, the dislocation density was not dependent on local misorientations or micro-segregation patterns, but evolved from approximately ρ ⊥ = 10 12 m -2 in 1D parts to ρ ⊥ = 10 14 m -2 in 3D parts, indicating that it is primarily thermal distortions that produce AM dislocation structures. In DED 3D parts and SLM parts, dislocation densities were highest (ρ ⊥ ≈ 10 14 m -2 ) and corresponded to the formation of dislocation cells approximately 300-450 nm in diameter. Dislocation cells overlapped with dendrite micro-segregation in some but not all cases. The results illustrate that dendritic micro-segregation, precipitates, or local misorientations influence how the dislocations organize during processing, but are not responsible for producing the organized cell structures. Furthermore, this work shows that AM dislocation structures originate due to thermal distortions during printing, which are primarily dictated by constraints surrounding the melt pool and thermal cycling.

36 MATERIALS SCIENCE↗