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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 973 records · Page 54
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Low and moderate x gluon contribution to exclusive Compton scattering processes

We revisit the high energy semi-classical description of the exclusive processes DVCS, TCS, and Double DVCS by explicitly keeping track of the Feynman x dependence in both the hard and the hadronic matrix elements. This is achieved by a modification of the standard shock wave approximation to derive the effective Feynman rules, which leads to a generic expression on which we then perform a partial twist expansion to get rid of quantities suppressed by the proper physical scales. We obtain a compact factorized master formula that can be used to investigate the Bjorken limit at leading twist. In particular, we recover the full one-loop result in the collinear limit for pure gluon exchange with the target. Finally, we discuss the subtleties in taking the simultaneous collinear and small x limit.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

All order factorization for virtual Compton scattering at next-to-leading power

We discuss all-order factorization for the virtual Compton process at next-to leading power (NLP) in the Λ QCD /Q and $\sqrt{-t}$/Q expansion (twist-3), both in the double deeply-virtual case and the single-deeply-virtual case. We use the soft-collinear efective theory (SCET) as the main theoretical tool. We conclude that collinear factorization holds in the double-deeply virtual case, where both photons are far of-shell. The agreement is found with the known results for the hard matching coefcients at leading order $α^0_s$, and we can therefore connect the traditional approach with SCET. In the single-deeply-virtual case, commonly called deeply virtual Compton scattering (DVCS), the contribution of non-target collinear regions complicates the factorization. These include momentum modes collinear to the real photon and (ultra)soft interactions between the photon-collinear and target-collinear modes. However, such contributions appear only for the transversely polarized virtual photon at the NLP accuracy and in fact it is the only NLP ~ (Λ QCD /Q) 1 ~ ( $\sqrt{-t}$/Q) 1 contribution in that case. We therefore conclude that the DVCS amplitude for a longitudinally polarized virtual photon, where the leading power ~ (Λ QCD /Q) 0 ~ ($\sqrt{-t}$/Q) 0 contribution vanishes, is free of non-target collinear contributions and the collinear factorization in terms of twist-3 GPDs holds in that case as well.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Mocking the u-plane integral

Abstract The u -plane integral is the contribution of the Coulomb branch to correlation functions of $${\mathcal {N}}=2$$ N = 2 gauge theory on a compact four-manifold. We consider the u -plane integral for correlators of point and surface observables of topologically twisted theories with gauge group $$\mathrm{SU}(2)$$ SU ( 2 ) , for an arbitrary four-manifold with $$(b_1,b_2^+)=(0,1)$$ ( b 1 , b 2 + ) = ( 0 , 1 ) . The u -plane contribution equals the full correlator in the absence of Seiberg–Witten contributions at strong coupling, and coincides with the mathematically defined Donaldson invariants in such cases. We demonstrate that the u -plane correlators are efficiently determined using mock modular forms for point observables, and Appell–Lerch sums for surface observables. We use these results to discuss the asymptotic behavior of correlators as function of the number of observables. Our findings suggest that the vev of exponentiated point and surface observables is an entire function of the fugacities.

Mathematics↗
DOE OSTI2021

Low-frequency and Moiré–Floquet engineering: A review

Highlights: • Review of theoretical and experimental advances in Floquet engineering. • Review of theories to derive effective Floquet Hamiltonians, with a focus on the low-frequency regime. • Review of the theoretical effects of light in Moiré materials. We review recent work on low-frequency Floquet engineering and its application to quantum materials driven by light, focusing on van der Waals systems hosting Moiré superlattices. These non-equilibrium systems combine the twist-angle sensitivity of the band structure with the flexibility of light drives. The frequency, amplitude, and polarization of light can be tuned in experimental setups, leading to platforms with on-demand properties. First, we review recent theoretical developments to derive effective Floquet Hamiltonians, emphasizing the low-frequency regime. We then review applications of some of these theories to study twisted graphene and transition metal dichalcogenide systems irradiated by light in free space and inside a waveguide. We study the changes induced in the quasienergies and steady-states, which can lead to topological transitions. Next, we consider van der Waals magnetic materials driven by low-frequency light pulses in resonance with the phonons. We discuss the phonon dynamics induced by the light and the resulting magnetic transitions from a Floquet perspective. We finish by outlining new directions for Moiré–Floquet engineering in the low-frequency regime and their relevance for technological applications.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

A critical verification of beam and shell models of wind turbine blades

Ever-increasing wind turbine size has challenged predictive capabilities on several fronts. Here, to address part of the blade structural modeling uncertainty, a systematic model fidelity comparison study was conducted on commonly used finite elements. pyNuMAD was utilized to create beam, shell, and solid models of a 100 m long blade undergoing large static deflections. The solid model avoided the use of layered-solid elements by resolving core and facesheet layers. An unprecedented model with 73.7 million elements revealed insights that have never been possible from prior experimental and numerical studies. As compared to the solid element model, the tip deflection from the shell and beam model was found to be about 2% and 4.3% too low, respectively. The twist from the beam model was found to be about 5.6% too high, while the twist from shell model was 24% too low, though improvement was demonstrated with mesh refinement. The beam model adhesive stresses were more accurate than the shell model. Out-of-plane stresses were of great significance near geometric and material discontinuities, and neither the shell nor beam model captured these effects well. Failure predictions from beam, shell, or layered-solid models are unlikely to be reliable at trailing edges, adhesives, ply-drops, spar-cap boundaries.

17 WIND ENERGY↗
DOE OSTI2020

Intrinsic size dependent plasticity in BCC micro-pillars under uniaxial tension and pure torsion

The mechanical behavior of submicron body-centered cubic (BCC) micro-pillars is investigated by three-dimensional dislocation dynamics (DD) simulations to better understand the governing mechanisms for size dependent plasticity under uniaxial tension and pure torsion. A formula is developed to compute the incremental plastic twist due to dislocation motion in DD simulations. The DD simulations show that different dislocation microstructures are created depending on the loading conditions, which leads to different size dependent mechanical behavior. While in tension plasticity is mainly governed by the kinetics of dislocation motion controlled partly by the surface dislocation sources, plastic flow in torsion is controlled by dislocation pile-ups associated with strain gradients. The simulation results also reveal a Bauschinger effect and plastic recovery under cyclic twist, which have been observed in recent experiments.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Structure and Mechanical Adaptability of a Modern Elasmoid Fish Scale from the Common Carp

The carp (Cyprinus carpio) has typical elasmoid scales commonly found on teleosts. They provide protection while retaining flexibility and maneuverability of the fish. The exterior surface of the scale consists of an ultrathin discontinuous mineral layer on top of mineralized woven collagen fibrils. The underlying foundation is composed of two collagenous components. The major one consists of a single-twisted ‘‘Bouligand’’ structure with a twisting angle of 36°. A secondary ‘‘sheet-like’’ structure, formed by thinner collagen fibrils oriented along the thickness direction, acts to increase the integrity of the scale. In this work, we identify the deformation and failure mechanisms of the carp scale, revealing slight tensile anisotropy. Using in situ small-angle X-ray scattering during tensile testing, the toughening mechanisms of the scale, including the adaptive structural reorientation of lamellae as well as fibrillar sliding and elastic deformation, are quantified and compared with those of other fish scales.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Device for steam cladding oxidation testing at TREAT

To compare the chemical degradation of conventional zirconium alloy (Zry) cladding to advance silicon carbide (SiC) cladding in a post loss of coolant accident (LOCA) environment, new nuclear testing capabilities are necessary. The Transient Reactor Test (TREAT) Facility at Idaho National Laboratory (INL) has matured its transient fuel testing capabilities since its 2017 restart. The most recent experiment architecture is the Transient Water Irradiation System in TREAT (TWIST), which is designed to support qualification of accident tolerant fuels in light water reactors. INL has designed and analyzed a natural circulation steam flow modification for TWIST to produce prototypic conditions of cladding oxidation. The in-situ device will be electrically heated to drive natural circulation. Moreover, the SiC cladding requires heating above 1700 °C to observe failure, thus internal prototypic nuclear heating with radiation effects will be used. Thermal hydraulic analysis with RELAP5-3D (Reactor Excursion and Leak Analysis Program) estimated steam fluxes greater than 50 mg cm −2 s −1 can be achieved. These fluxes are adequate to test Zry cladding according to draft regulatory guides and to test SiC cladding according to past experiments.

Oxidation↗
DOE OSTI2022

Transverse momentum structure of proton within the basis light-front quantization framework

We obtain the leading-twist valence quark transverse-momentum-dependent parton distribution functions (TMD PDFs) for the proton within the basis light-front quantization (BLFQ) framework. Our results are consistent with lattice QCD calculations and our previous results for the collinear limit. We also obtain consistency with the Soffer-type bounds. Within our approach, we find that six T-even TMDs in the leading twist are all independent of each other, and previously found model-dependent relations do not hold. This is a promising sign that our results are representative of future, more extensive treatments of QCD. Furthermore, we obtain a non-trivial x-dependence of the <(p ⊥ ) 2 > and some consistency with the Gaussian ansatz but only in the small <(p ⊥ ) 2 > region. Those features suggest our results may be a useful alternative in future experimental extractions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2026

Transverse orbital angular momentum in the proton

Using the equations of motion of QCD and Lorentz invariance relations, we show a new, more direct way of obtaining the decomposition of the proton's quark transverse angular momentum into its spin and orbital components. The new decomposition can be understood as a twist-three relation, with the quark transverse spin described by the parton distribution g T . We find that the orbital component can be expressed in terms of a moment in the quark transverse momentum, k T , of the generalized transverse momentum-dependent distribution F 12 , or alternatively in terms of the twist-three generalized parton distributions H 2T and $\tilde{E}$ 2T .

Lorentz invariance relations↗
DOE OSTI2022

Automated Crystal Orientation Mapping in py4DSTEM using Sparse Correlation Matching

Crystalline materials used in technological applications are often complex assemblies composed of multiple phases and differently oriented grains. Robust identification of the phases and orientation relationships from these samples is crucial, but the information extracted from the diffraction condition probed by an electron beam is often incomplete. We have developed an automated crystal orientation mapping (ACOM) procedure which uses a converged electron probe to collect diffraction patterns from multiple locations across a complex sample. We provide an algorithm to determine the orientation of each diffraction pattern based on a fast sparse correlation method. We demonstrate the speed and accuracy of our method by indexing diffraction patterns generated using both kinematical and dynamical simulations. We have also measured orientation maps from an experimental dataset consisting of a complex polycrystalline twisted helical AuAgPd nanowire. From these maps we identify twin planes between adjacent grains, which may be responsible for the twisted helical structure. All of our methods are made freely available as open source code, including tutorials which can be easily adapted to perform ACOM measurements on diffraction pattern datasets.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Nanoscale Structure and Interfacial Electrochemical Reactivity of Moiré-Engineered Atomic Layers

Here, the electronic properties of atomically thin van der Waals (vdW) materials can be precisely manipulated by vertically stacking them with a controlled offset (for example, a rotational offset─i.e., twist─between the layers, or a small difference in lattice constant) to generate moiré superlattices. In recent years, the application of this “twistronics” concept to interfacial electrochemistry has unveiled unique pathways for tailoring the electrochemical reactivity. Furthermore, this Account provides an overview of our work that leveraged a suite of structural characterization methods, such as interferometric four-dimensional scanning transmission electron microscopy, dark-field transmission electron microscopy, and scanning tunneling microscopy, along with nanoscale electrochemical measurement techniques, namely, scanning electrochemical cell microscopy (SECCM), to uncover and dissect the profound impact of electrode electronic structure, controlled by interlayer twist, on interfacial electron transfer kinetics.

Charge transfer↗
DOE OSTI2025

Photoactivation Transition State and Dynamical Response of the Orange Carotenoid Protein

The orange carotenoid protein (OCP) regulates light harvesting in cyanobacteria by acting as a photoreceptor in its resting form, OCP O , and by effecting the quenching of bilin excitons upon binding to the core of the phycobilisome in its photoactivated red form, OCP R . We show herein using fluorescence anisotropy measurements and the action spectra for the rate constants of the two light-driven steps in the mechanism that the photoactivation of the OCP from Synechocystis sp. PCC 6803 is triggered by excited-state motions of the canthaxanthin chromophore that yield a twisted and bent conformation. Well-tempered metadynamics simulations reveal that a bicycle-pedal configuration, due to twisting of the two adjacent C=C bonds at the C13−C14 and C15−C15′ positions in the center of canthaxanthin’s π-conjugated isoprenoid backbone, can be accommodated by the binding site in the OCP, with the energy of a captured photon required to cross the local activation energy barriers from the dark equilibrium structure. The bicycle-pedal configuration breaks the conserved hydrogen-bonding interactions between the carbonyl substituent of the β-ionone end ring of canthaxanthin and the adjacent W288 and Y201 residues in the C-terminal domain. The action spectra are modulated by the vibronic excitation prepared by absorption transitions to the S 2 state, indicating that the photoactivation reactions are triggered by the canthaxanthin chromophore well prior to vibrational equilibration. These findings show that an ultrafast structural response of the OCP protein to the excited-state motions of the canthaxanthin chromophore controls the photoactivation yield and the sensing of blue light.

Fluorescence↗
DOE OSTI2023

Effects of Size and Shape on the Tolerances for Misalignment and Probabilities for Successful Oriented Attachment of Nanoparticles

Oriented attachment (OA) of nanoparticles is an important pathway of crystal growth, but tools for quantitatively modeling OA are lacking. Here we present several simple models that relate the probability of achieving OA to basic geometric parameters such as particle size, shape, and lattice periodicity. A Moiré-domain model is applied to understand twist-misorientations between parallel surfaces, and it predicts that the range of twist angles yielding perfect OA is inversely related to the width of the contact area. This is confirmed and further developed using a surface functional model, which predicts how crystallographic registration forces drive the emergence of complex orientational energy landscapes. The energy landscapes are predicted to possess local minima that can trap particles in imperfect alignments, and these local minima become deeper and more numerous as the contact area increases, making OA more challenging for large particles. Further, a second set of models is presented to understand the sequence of events by which two crystallographic faces become co-planer after collision. We use a ‘central force approximation’ to quantitatively predict the odds of attaining coalignment between various faces when particles collide with random misalignments, and we show that in the absence of biasing forces, the probability of attaining alignment on a given face is roughly proportional to its solid angle as viewed from the center of the particle. The model predicts that OA is most favorable between well-faceted particles and becomes exceedingly unlikely for large spherical particles that express many microfacets.

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

Moiré-Assisted Strain Transfer in Vertical van der Waals Heterostructures

Strain provides a powerful method to study 2D monolayers and to tune their properties. The same approach also has great potential for van-der-Waals (vdW) heterostructures. However, we need to understand how strain can be applied to vertically stacked vdW structures, for which strain transfer from one layer to the next remains little explored. In our experiment, we fabricated vertical heterostructures consisting of transition metal dichalcogenides (TMDCs) monolayers that were deposited on a flexible substrate. These TMDC heterostructures allowed us to read out separately the strain in each monolayer by photoluminescence measurements. We find that, in TMDC heterostructures with large twist angles (>5°), strain transfer is limited. However, for aligned heterostructures with small twist angles (≤5°), near unity strain transfer efficiency is observed. Here, we correlate this finding with the moiré domains formed in the aligned heterostructures by reconstruction.

2D materials↗
DOE OSTI2026

Raman and Terahertz Spectroscopy of Low-Frequency Chiral Phonons in Amino Acids

Chiral phonons are mirror-symmetric vibrations with nonzero angular momenta that correspond to twisting and rotational motions of multiple atoms. In chiral crystals, these include low-energy terahertz (THz)-range vibrations of the molecular segments involving dozens of atoms with energies sensitive to molecular chirality. Here, we present spectral signatures of chiral phonons in circularly polarized Raman optical activity (ROA) spectra from enantiomers of amino acid crystals. Along with complementary THz circular dichroism (TCD) measurements, our ROA data reveal several vibrational bands in enantiomers of valine, alanine, tyrosine, and proline between 30 and 150 cm –1 (∼1–4.5 THz) that exhibit opposite intensities. Density functional theory calculations confirm their assignment to twisting and shearing molecular motions. The simultaneous registration of chiral phonon modes by ROA and TCD demonstrates the necessity of these complementary techniques to identify complex mirror-asymmetric vibrational modes and offers new insights into their interactions with circularly polarized light.

36 MATERIALS SCIENCE↗