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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 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Collins-type fragmentation energy correlator in semi-inclusive deep inelastic lepton-hadron scattering

We initiate a systematic study of fragmentation energy correlators (FECs), which generalize traditional fragmentation functions and encode non-perturbative information about transverse dynamics in parton fragmentation processes. We define boost-invariant, non-perturbative FECs and derive a corresponding collinear factorization formula. A spin decomposition of the FECs is carried out, analogous to that of transverse-momentum-dependent fragmentation functions. In this work we focus particularly on the Collins-type quark FEC, which is sensitive to chiral symmetry breaking and characterizes the azimuthal asymmetry in the fragmentation of a transversely polarized quark. We perform a next-to-leading-order calculation of the corresponding hard coefficient in semi-inclusive deep-inelastic scattering for the quark non-singlet component, thereby validating the consistency of our theoretical framework.

Deep Inelastic Scattering or Small-x Physics↗
DOE OSTI2020

Asymptotic behavior of meson transition form factors

One of the open issues in evaluations of the contribution from hadronic light-by-light scattering to the anomalous magnetic moment of the muon (g - 2)µ concerns the role of heavier scalar, axial-vector, and tensormeson intermediate states. The coupling of axial vectors to virtual photons is suppressed for small virtualities by the Landau–Yang theorem, but otherwise there are few rigorous constraints on the corresponding form factors. In this paper, we first derive the Lorentz decomposition of the two-photon matrix elements into scalar functions following the general recipe by Bardeen, Tung, and Tarrach. Based on this decomposition, we then calculate the asymptotic behavior of the meson transition form factors from a light-cone expansion in analogy to the asymptotic limits for the pseudoscalar transition form factor derived by Brodsky and Lepage. Finally, we compare our results to existing data as well as previous models employed in the literature.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Effect of bisphosphonate treatment on the oim mouse middle ear ossicles' structure, composition and hearing

Hearing loss is common in people with osteogenesis imperfecta (OI or brittle bone disease). Bisphosphonates are commonly used to treat long bone fragility in children with OI. However, its impact on the bone quality of the middle ear ossicles and hearing remains unknown. This study determines whether bisphosphonates treatment itself may contribute to hearing loss in OI by evaluating its effects in the oim/oim mouse model of severe OI having normal auditory function. Specifically, this study reports the effects of alendronate (ALN), a nitrogen-containing bisphosphonate, on ossicle morphology, porosity, and elemental composition in 14-week-old oim/oim mice treated weekly, starting at 2 weeks of age. The ossicles were examined using synchrotron microtomography and X-ray fluorescence microscopy (XFM). Hearing was assessed longitudinally until 26 weeks of age by determining auditory brainstem response (ABR) thresholds in another group of mice also treated weekly starting at 2 weeks of age. ALN treatment further reduces in size the already small oim/oim ossicles, specifically in female mice. Porosity, bone composition, and hearing function, however, were generally not affected by the ALN treatment. Furthermore, ALN does not prevent joint fusions, excessive bone formations, or enlarged joint spaces in WT or oim/oim experimental groups. One ALN-treated oim/oim mouse with a bone formation in the interior of the footplate, and one ALN-treated WT mouse with a fixed footplate had frequency-specific hearing loss. Since footplate abnormalities are not observed in PBS-treated mice in this study, it remains unclear whether ALN fails to prevent these changes or contributes to their development. Future studies should investigate the mechanisms of ossicular abnormalities and bisphosphonates modulatory role in the ossicles.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2025

High-performance data format for scientific data storage and analysis

Here, in this article, we present the High-Performance Output (HiPO) data format developed at Jefferson Laboratory for storing and analyzing data from Nuclear Physics experiments. The format was designed to efficiently store large amounts of experimental data, utilizing modern fast compression algorithms. The purpose of this development was to provide organized data in the output, facilitating access to relevant information within the large data files. The HiPO data format has features that are suited for storing raw detector data, reconstruction data, and the final physics analysis data efficiently, eliminating the need to do data conversions through the lifecycle of experimental data. The HiPO data format is implemented in C++ and JAVA, and provides bindings to FORTRAN, Python, and Julia, providing users with the choice of data analysis frameworks to use. In this paper, we will present the general design and functionalities of the HiPO library and compare the performance of the library with more established data formats used in data analysis in High Energy and Nuclear Physics (such as ROOT and Parquete). In columnar data analysis, HiPO surpasses established data formats in performance and can be effectively applied to data analysis in other scientific fields.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Equilibrium vapor pressure properties for absorbent and adsorbent materials

Sorption devices are important tools for the efficient utilization of fuels and waste heat. Amid a tremendous diversity of cycles and applications, all sorption systems have an equilibrium vapor pressure that depends on the sorbent temperature and composition. The vapor pressure properties of working fluids are reported in the literature in a variety of ways, which impedes wide-ranging cross comparisons or screening studies for novel applications. This work compiles equilibrium vapor pressure properties for 123 liquid absorbents with 31 absorbates and 139 solid adsorbents with 16 adsorbates. The adsorption pairs are represented with six functional forms. Additionally, most of the absorption pairs are represented with 10 functional forms, plus several that are represented with custom empirical equations. Because the functional forms used in the literature vary widely, in this work each functional form was generalized. This paper is designed to facilitate comparisons of working fluid properties for screening studies, provide a quick reference to existing research, and present a framework for standardizing the reportage of vapor pressure equilibrium data for existing and future working pairs.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Static Subspace Approximation for Random Phase Approximation Correlation Energies: Applications to Materials for Catalysis and Electrochemistry

Modeling complex materials using high-fidelity, ab initio methods at low cost is a fundamental goal for quantum chemical software packages. The GW approximation and random phase approximation (RPA) provide a unified description of both electronic structure and total energies using the same physics in a many-body perturbative approach that can be more accurate than generalized-gradient density functional theory (DFT) methods. However, GW/RPA implementations have historically been limited to either specific materials classes or application toward small chemical systems. Here, the static subspace approximation allows for reduced cost full-frequency GW/RPA calculations and has previously been benchmarked thoroughly for GW calculations. Here, we describe our approach to including partial occupations of electronic orbitals in full-frequency GW and RPA calculations for the study of electrocatalysts. We benchmarked RPA total energy calculations using the subspace approximation across a diverse test suite of materials for a variety of computational parameters. The benchmarking quantifies the impact of different extrapolation procedures for representing the static polarizability at infinite screened cutoff, and shows that using screened cutoffs above 20-25 Ryd result in diminishing accuracy returns for predicting RPA total energies. Additionally, for moderately sized electrocatalytic models, 2-3 times fewer computational resources are used to compute RPA total energies by representing the static polarizability with 20-30% of the static subspace basis, with an error of approximately 0.01 eV or better in RPA adsorption energy calculations. Finally, we show that for these electrochemical models RPA can shift DFT adsorption energy shifts by up to 0.5 eV and that GW can frequently shift DFT eigenvalues of surface and adsorbate states by approximately 0.5-1 eV.

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

Curated Collection of More than 20,000 Experimentally Reported One-Dimensional Metal–Organic Frameworks

Herein, a collection of more than 20,000 experimentally derived crystal structures for metal–organic frameworks (MOFs) that do not have two- or three-dimensional covalently bonded networks has been developed from the materials available at the Cambridge Crystallographic Data Centre. Of these 20,000 1D MOFs, more than 12,000 structures have been verified to be solvent-free and in exact agreement with the stoichiometry of the synthesized materials. More than 10% of the complete data set comprise materials including two or more distinct metals. The band gaps of more than 12,000 1D MOFs have been computed at the density functional theory-generalized gradient approximation level, finding more than 2000 materials that have a zero band gap. Molecular simulations of CH4 adsorption in a small number of 1D MOFs indicated that adsorbate-induced deformation plays a significant role in determining adsorption isotherms in these materials. As a result, methods that have been used previously for high-throughput predictions of molecular adsorption in 3D MOFs are not suitable for 1D MOFs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Programmed cell death regulator BAP2 is required for IRE1-mediated unfolded protein response in Arabidopsis

Environmental and physiological situations can challenge the balance between protein synthesis and folding capacity of the endoplasmic reticulum (ER) and cause ER stress, a potentially lethal condition. The unfolded protein response (UPR) restores ER homeostasis or actuates programmed cell death (PCD) when ER stress is unresolved. The cell fate determination mechanisms of the UPR are not well understood, especially in plants. Here, we integrate genetics and ER stress profiling with natural variation and quantitative trait locus analysis of 350 natural accessions of the model species Arabidopsis thaliana . Our analyses implicate a single nucleotide polymorphism to the loss of function of the general PCD regulator BON-ASSOCIATED PROTEIN2 (BAP2) in UPR outcomes. We establish that ER stress-induced BAP2 expression is antagonistically regulated by the UPR master regulator, inositol-requiring enzyme 1 (IRE1), and that BAP2 controls adaptive UPR amplitude in ER stress and ignites pro-death mechanisms in conditions of UPR insufficiency.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Reduced recombination via tunable surface fields in perovskite thin films

Here, the ability to reduce energy loss at semiconductor surfaces through passivation or surface field engineering is an essential step in the manufacturing of efficient photovoltaic (PV) and optoelectronic devices. Similarly, surface modification of emerging halide perovskites with quasi-two-dimensional (2D) heterostructures is now ubiquitous to achieve PV power conversion efficiencies (PCEs) >25%, yet a fundamental understanding to how these treatments function is still generally lacking. Here we use a unique combination of depth-sensitive nanoscale characterization techniques to uncover a tunable passivation strategy and mechanism found in perovskite PV devices that were the first to reach the >25% PCE milestone. Namely, treatment with hexylammonium bromide leads to the simultaneous formation of an iodide-rich 2D layer along with a Br halide gradient that extends from defective surfaces and grain boundaries into the bulk three-dimensional (3D) layer. This interface can be optimized to extend the charge carrier lifetime to record values >30 μs and to reduce interfacial recombination velocities to values as low as <7 cm s −1 .

Devices for energy harvesting↗
DOE OSTI2022

Role of nanoparticle size and surface chemistry on ion transport and nanostructure of perfluorosulfonic acid ionomer nanocomposites

In this work, we present a systematic investigation of the impact of silica nanoparticle (SiNP) size and surface chemistry on the nanoparticle dispersion state and the resulting morphology and vanadium ion permeability of the composite ionomer membranes. Specifically, Nafion containing a mass fraction of 5% silica particles, ranging in nominal diameters from 10 nm to >1 μm and with both sulfonic acid- and amine-functionalized surfaces, was fabricated. Most notably, an 80% reduction in vanadium ion permeability was observed for ionomer membranes containing amine-functionalized SiNPs at a nominal diameter of 200 nm. Further, these membranes exhibited an almost 400% increase in proton selectivity when compared to pristine Nafion. Trends in vanadium ion permeability within a particular nominal diameter were seen to be a function of the surface chemistry, where, for example, vanadyl ion permeability was observed to increase with increasing particle size for membranes containing unfunctionalized SiNPs, while it was seen to remain relatively constant for membranes containing amine-functionalized SiNPs. In general, the silica particles tended to exhibit a higher extent of aggregation as the size of the particles was increased. From small-angle neutron scattering experiments, an increase in the spacing of the hydrophobic domains was observed for all composite membranes, though particle size and surface chemistry were seen to have varying impacts on the spacing of the ionic domains of the ionomer.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Multitask methods for predicting molecular properties from heterogeneous data

Data generation remains a bottleneck in training surrogate models to predict molecular properties. We demonstrate that multitask Gaussian process regression overcomes this limitation by leveraging both expensive and cheap data sources. In particular, we consider training sets constructed from coupled-cluster (CC) and density functional theory (DFT) data. We report that multitask surrogates can predict at CC-level accuracy with a reduction in data generation cost by over an order of magnitude. Of note, our approach allows the training set to include DFT data generated by a heterogeneous mix of exchange–correlation functionals without imposing any artificial hierarchy on functional accuracy. More generally, the multitask framework can accommodate a wider range of training set structures—including the full disparity between the different levels of fidelity—than existing kernel approaches based on Δ-learning although we show that the accuracy of the two approaches can be similar. Consequently, multitask regression can be a tool for reducing data generation costs even further by opportunistically exploiting existing data sources.

Chemistry↗
DOE OSTI2026

Degenerate coupled-cluster theory

A size-extensive, converging, black-box, ab initio coupled-cluster (ΔCC) ansatz is introduced that computes the energies and wave functions of states from any degenerate or nondegenerate Slater-determinant references with any numbers of α- and β-spin electrons, any patterns of orbital occupancy, any spin multiplicities, and any spatial symmetries. For a nondegenerate reference, it reduces to the single-reference coupled-cluster ansatz. For a degenerate multireference, it is a natural coupled-cluster extension of degenerate Møller–Plesset perturbation (ΔMP) theory. For ionized and electron-attached references, it is a coupled-cluster Green’s function, although the present theory is convergent toward the full-configuration-interaction limits, while the Feynman–Dyson many-body Green’s function (MBGF) theory generally is not. Its single-excitation instance is a projection Hartree–Fock theory as per the Thouless theorem, which may be useful for core ionizations, high-spin states, and possibly electron affinities. Additionally, a new multireference coupled-cluster theory for a general model space is developed. This quasidegenerate coupled-cluster (QCC) theory is exactly converging, but not black-box, and intended for strong correlation. Determinant-based, general-order algorithms of ΔCC and QCC theories are implemented and compared with configuration-interaction (CI) and equation-of-motion coupled-cluster (EOM-CC) theories through octuple excitations and with ΔMP and MBGF theories up to the nineteenth order. An algebraic, optimal-scaling algorithm of the ΔCC theory is computer-synthesized at the levels of single excitations (ΔCCS) and of single and double excitations (ΔCCSD). As a result, the order of performance is QCC ≈ ΔCC > EOM-CC > CI at the same order or QCC ≈ ΔCC > ΔMP > MBGF at the same cost scaling.

Hirata, So [University of Illinois at Urbana-Champ↗
DOE OSTI2022

Fast calculation of the tokamak vertical instability

There has been recent interest in fast calculations of the tokamak axisymmetric vertical instability for real time feedback control purposes. It is shown that the maximum eigenvalue for the basic rigid version of this stability problem can be obtained by finding the positive root to a simple scalar function. This function can be generalized to include plasma mass and has complexity linear in the number of conductive elements. The formulation is based on standard matrix decompositions of the fixed-geometry part of the eigenproblem. The calculation bottleneck is the summary of mutual inductances from the reconstructed equilibrium current density. The with-mass spectrum can be made fully real-valued by the addition of a critical amount of damping with negligible effect on the vertical growth rate. Furthermore, the calculation has been implemented in the plasma control system at the DIII-D tokamak and used in experiments.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Note on the Green’s function formalism and topological invariants

It has been discovered previously that the topological order parameter could be identified from the topological data of the Green's function, namely the (generalized) TKNN invariant in general dimensions, for both non-interacting and interacting systems. In this note, we show that this phenomenon has a clear geometric derivation. In conclusion, this proposal could be regarded as an alternative proof for the identification of the corresponding topological invariant and the topological order parameter.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Exact statistics of helical wormlike chains with twist-bend coupling

Here, we present a solution for the Green's function for the general case of a helical wormlike chain with twist-bend coupling and demonstrate the applicability of our solution for evaluating general structural and mechanical chain properties. We find that twist-bend coupling renormalizes the persistence length and the force-extension curves relative to wormlike chains. Analysis of intrinsically twisted polymers shows that incorporation of twist-bend coupling results in the oscillatory behavior in principal tangent correlations that are observed in some studies of synthetic polymers. The exact nature of our solution provides a framework to evaluate the role of twist-bend coupling on polymer properties, such as DNA bound to histones and motivates the reinterpretation of existing biopolymer experimental data.

Ghosh, Ashesh [University of California, Berkeley,↗
DOE OSTI2020

Spectral-density estimation with the Gaussian integral transform

The spectral-density operator $\hat{ρ}(ω) = δ(ω–\hat{H})$ plays a central role in linear response theory as its expectation value, the dynamical response function, can be used to compute scattering cross sections. In this work, we describe a near optimal quantum algorithm providing an approximation to the spectral density with energy resolution $\Delta$ and error $\epsilon$ using $O(\sqrt{\text{log}_2 (1/ε)[\text{log}_2 (1 / Δ) + \text{log}_2 (1/ε)]/ Δ)}$ operations. This is achieved without using expensive approximations to the time-evolution operator, but instead exploiting qubitization to implement an approximate Gaussian integral transform of the spectral density. Finally, we also describe appropriate error metrics to assess the quality of the spectral function approximations more generally.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Filtering states with total spin on a quantum computer

Starting from a general wave-function described on a set of spins or qubits, we propose several quantum algorithms to extract the components of this state on eigenstates of total spin S 2 and its z component S z . The method plays the role of total spin projection and gives access to the amplitudes of the initial state on a total spin basis. Here, the different algorithms have various degrees of sophistication depending on the requested tasks. They can either solely project onto the subspace with good total spin or completely uplift the degeneracy in this subspace. In the former case, when the projection on the total spin j is made, we show that the number of operations for the projection can be reduced from a quadratic to a linear dependence in j. After each measurement, the state collapses to one of the spin eigenstates that could be used for postprocessing. For this reason, we call the method total quantum spin filtering.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Nonperturbative Zou-Wang-Mandel effect

The Zou-Wang-Mandel (ZWM) effect is a remarkable consequence of photon indistinguishability and continuous-variable entanglement in which an optical phase shift is imprinted on photonic modes associated with optical paths that that do not pass through the phase shift source. By bringing the canonical formalism of continuous-variable Gaussian states to bear on the mode-structure of the ZWM experiment, we show that the physical consequence of implementing optical path identity is a renormalization of quadrature squeezing which governs the entanglement of four effective optical modes. Nonperturbative expressions for the ZWM interference patterns and normalized first-order coherence function are derived. Generalizations to $\mathscr{H}$-graph states with more than four modes directly follow from the general method used to analyze the minimal example. Here, we show that a ZWM interferometer with a laser-seeded signal mode, which estimates an idler phase shift by detecting photons that did not propagate through the phase shift, exhibits an optimal sensitivity comparable to that of a laser-seeded SU(1,1) interferometer if path identity is implemented with high fidelity.

74 ATOMIC AND MOLECULAR PHYSICS↗