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At least 127 records · Page 7

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DOE OSTI2021

Decoupling between Shockley partials and stacking faults strengthens multiprincipal element alloys

We report that mechanical properties are fundamental to structural materials, where dislocations play a decisive role in describing their mechanical behavior. Although the high-yield stresses of multiprincipal element alloys (MPEAs) have received extensive attention in the last decade, the relation between their mechanistic origins remains elusive. Our multiscale study of density functional theory, atomistic simulations, and high-resolution microscopy shows that the excellent mechanical properties of MPEAs have diverse origins. The strengthening effects through Shockley partials and stacking faults can be decoupled in MPEAs, breaking the conventional wisdom that low stacking fault energies are coupled with wide partial dislocations. This study clarifies the mechanistic origins for the strengthening effects, laying the foundation for physics-informed predictive models for materials design.

36 MATERIALS SCIENCE↗

DOE OSTI2024

HDX–MS finds that partial unfolding with sequential domain activation controls condensation of a cellular stress marker

Eukaryotic cells form condensates to sense and adapt to their environment [S. F. Banani, H. O. Lee, A. A. Hyman, M. K. Rosen,Nat. Rev. Mol. Cell Biol.18, 285–298 (2017), H. Yoo, C. Triandafillou, D. A. Drummond,J. Biol. Chem.294, 7151–7159 (2019)]. Poly(A)-binding protein (Pab1), a canonical stress granule marker, condenses upon heat shock or starvation, promoting adaptation [J. A. Ribacket al.,Cell168, 1028–1040.e19 (2017)]. The molecular basis of condensation has remained elusive due to a dearth of techniques to probe structure directly in condensates. We apply hydrogen–deuterium exchange/mass spectrometry to investigate the mechanism of Pab1’s condensation. Pab1’s four RNA recognition motifs (RRMs) undergo different levels of partial unfolding upon condensation, and the changes are similar for thermal and pH stresses. Although structural heterogeneity is observed, the ability of MS to describe populations allows us to identify which regions contribute to the condensate’s interaction network. Our data yield a picture of Pab1’s stress-triggered condensation, which we term sequential activation (Fig. 1A), wherein each RRM becomes activated at a temperature where it partially unfolds and associates with other likewise activated RRMs to form the condensate. Subsequent association is dictated more by the underlying free energy surface than specific interactions, an effect we refer to as thermodynamic specificity. Our study represents an advance for elucidating the interactions that drive condensation. Furthermore, our findings demonstrate how condensation can use thermodynamic specificity to perform an acute response to multiple stresses, a potentially general mechanism for stress-responsive proteins.

Science & Technology - Other Topics↗

DOE OSTI2026

A wide-range thermodynamically consistent constitutive model for dynamic loading of partially saturated porous media

SUMMARY This paper presents a novel thermodynamically consistent constitutive model for partially saturated porous rocks across a wide range of conditions. The material states generated behind the shock wave from an explosive source can vary significantly, ranging from crushed and melted rock near the source to a poroelastic medium in the far field. In the model, rock strength is determined by the effective pressure, which is calculated using two independent equations of state: one for the solid rock and another for the pore fluid. The model accounts for shock-induced liquefaction resulting from fluid pressure buildup in the pore spaces near the explosive source. Simultaneously, it describes the increase in wave propagation speed due to elastic pore contraction in both dry and partially saturated rocks. This model is applied to investigate how fluid saturation affects the amplitude and shape of the generated waves, as well as the residual stress surrounding the cavity formed by spherical explosions.

Vorobiev, Oleg [Lawrence Livermore National Labora↗

DOE OSTI2024

Partial wrapping of single-stranded DNA by replication protein A and modulation through phosphorylation

Abstract Single-stranded DNA (ssDNA) intermediates which emerge during DNA metabolic processes are shielded by replication protein A (RPA). RPA binds to ssDNA and acts as a gatekeeper to direct the ssDNA towards downstream DNA metabolic pathways with exceptional specificity. Understanding the mechanistic basis for such RPA-dependent functional specificity requires knowledge of the structural conformation of ssDNA when RPA-bound. Previous studies suggested a stretching of ssDNA by RPA. However, structural investigations uncovered a partial wrapping of ssDNA around RPA. Therefore, to reconcile the models, in this study, we measured the end-to-end distances of free ssDNA and RPA–ssDNA complexes using single-molecule FRET and double electron–electron resonance (DEER) spectroscopy and found only a small systematic increase in the end-to-end distance of ssDNA upon RPA binding. This change does not align with a linear stretching model but rather supports partial wrapping of ssDNA around the contour of DNA binding domains of RPA. Furthermore, we reveal how phosphorylation at the key Ser-384 site in the RPA70 subunit provides access to the wrapped ssDNA by remodeling the DNA-binding domains. These findings establish a precise structural model for RPA-bound ssDNA, providing valuable insights into how RPA facilitates the remodeling of ssDNA for subsequent downstream processes.

Biochemistry & Molecular Biology↗

DOE OSTI2025

Ambiguities in the partial-wave analysis of the photoproduction of pairs of pseudoscalar mesons

Applying the technique of partial-wave analysis, there are cases where more than one set of underlying complex-valued amplitudes can describe the measured observables. These ambiguities can sometimes be resolved using additional information, but assumptions are often required. It is known that the partial-wave analysis of two-pseudoscalar meson systems produced in photoproduction with a linearly polarized photon beam is free from discrete ambiguities stemming from the Barrelet zeros when the nucleon spin is ignored. In this article, we show that continuous ambiguities are possible for certain wave sets, even though the discrete ambiguities do not appear. We also explore ways to resolve these ambiguities and determine the maximal amount of information that can be obtained from analyses that suffer from these continuous ambiguities.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2020

Secondary γ-ray decays from the partial-wave $\textit{T}$ matrix with an $\textit{R}$-matrix application to 15 N($p, α_1γ$) 12 C

The secondary γ rays emitted following a nuclear reaction are frequently relatively straightforward to detect experimentally. Despite the large volume of such data, a practical formalism for describing these γ rays in terms of partial-wave $\textit{T}$-matrix elements has never been given. The partial-wave formalism is applicable when $\textit{R}$-matrix methods are used to describe the reaction in question. This paper supplies the needed framework, and it is demonstrated by the application to the 15 N($p, α_1γ$) 12 C reaction.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2024

Single-channel and single-energy partial-wave analysis with continuity improved through minimal phase constraints

Single-energy partial-wave analysis has often been applied as a way to fit data with minimal model dependence. However, remaining unconstrained, partial waves at neighboring energies will vary discontinuously because the overall amplitude phase cannot be determined through single-channel measurements. This problem can be mitigated through the use of a constraining penalty function based on an associated energy-dependent fit. However, the weight given to this constraint results in a biased fit to the data. In this paper, for the first time, we explore a constraining function which does not influence the fit to data. The constraint comes from the overall phase found in multichannel fits which, in the present study, are the Bonn-Gatchina and Jülich-Bonn multichannel analyses. The data are well reproduced and weighting of the penalty function does not influence the result. The method is applied to K⁢Λ photoproduction data and all observables can be maximally well reproduced. While the employed multichannel analyses display very different multipole amplitudes, we show that the major difference between two sets of multipoles can be related to the different overall phases.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2025

Partial-wave projection of relativistic three-body amplitudes

We derive the integral equations for partial-wave projected three-body scattering amplitudes, starting from the integral equations for three-body amplitudes developed for lattice QCD analyses. The results, which hold for generic three-body systems of spinless particles, build upon the recently derived partial-wave projected one-particle exchange, a primary component of the relativistic framework proven to satisfy 𝑆 matrix unitarity. We derive simplified expressions for factorizable short-distance interactions, 𝒦 3 , in two equivalent formalisms—one symmetric under particle interchange and one asymmetric. For the asymmetric case, we offer parametrizations useful for amplitude analysis. Finally, we examine toy models for 3⁢𝜋 systems at unphysically heavy pion masses with total isospins 0, 1, and 2.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2021

Uncovering turbulent plasma dynamics via deep learning from partial observations

One of the most intensely studied aspects of magnetic confinement fusion is edge plasma turbulence which is critical to reactor performance and operation. Drift-reduced Braginskii two-fluid theory has for decades been widely applied to model boundary plasmas with varying success. Towards better understanding edge turbulence in both theory and experiment, we demonstrate that a novel multi-network physics-informed deep learning framework constrained by partial differential equations can accurately learn turbulent fields consistent with the two-fluid theory from partial observations of electron pressure which is not otherwise possible using conventional equilibrium models. Furthermore, this technique presents a novel paradigm for the advanced design of plasma diagnostics and validation of magnetized plasma turbulence theories in challenging thermonuclear environments.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2026

Symmetrizing relativistic three-body partial wave amplitudes

S matrix principles and symmetries impose constraints on three-particle scattering amplitudes, which can be formulated as a class of integral equations for their partial wave projections. However, these amplitudes are typically expressed in an asymmetric basis, where one of the initial and final state particles is singled out, and all quantum numbers are defined relative to this spectator. In this work, we show how to construct symmetric partial wave amplitudes, which have been symmetrized over all possible spectator combinations, using their asymmetric counterparts and sets of recoupling coefficients. We derive these recoupling coefficients for arbitrary angular momentum and isospin for arbitrary systems of spinless particles with SU(2) flavor symmetry. We propose a simple intensity observable suitable for visualizing the structure of three-body dynamics in Dalitz distributions. Finally, we provide some numerical examples of Dalitz distributions relevant for future lattice QCD calculations of 3⁢𝜋 systems and provide numerical evidence that the symmetrization procedure is consistent with expected symmetries of Dalitz plots.

Lattice QCD↗

DOE OSTI2021

Simulation of Premixed and Partially Premixed Jet-in-Crossflow Flames at High Pressure

In this paper, we explore the operational map of a lean axial-staged combustor of premixed and partially premixed reacting jet-in-crossflow flames at high -pressure (5 atm). This study attempts to expand the data to relatively high pressure and could significantly aid scaling to real gas turbine engine conditions at 20–30 atm. High-speed camera, particle image velocimetry (PIV), CH* chemiluminescence, temperature, and pressure measurements were taken and processed to allow accurate reconstruction of six operating points relative to computational fluid dynamics (CFD) simulations under minimal adjustments. Variation of lean main stage (φ = 0.575 and 0.73) and rich jet (φ = 1.1, 4, and 8) equivalence ratio has been investigated for a four mm axial jet. The fully premixed flames were found to be controlled by the crossflow temperature before ignition and the crossflow oxygen content during combustion. Analysis of flame shape and position for the partially premixed operating points describes a lee stabilized as well as a more unsteady windward flame branch. Adjustment of added jet fuel and crossflow temperature along with its corresponding oxygen level is required to attain a compact flame body. Here, the risk of delaying combustion progress is significantly increased at a richer jet φ = 8 and an overshooting, spatially divided flame was attained with a main stage φ = 0.73. Control toward a compact flame body is critical to allow combustion at reasonable reaction rate.

03 NATURAL GAS↗

DOE OSTI2024

Partially cracked ammonia mixture combustion in gas turbine combustors

Ammonia is gaining popularity for single fuel use in existing gas turbines, as it is carbonless, has higher hydrogen content per unit volume than liquid hydrogen, and facilitates easy storage and handling. However, the low flame speed of ammonia makes it prone to flame blow off and remains the chief concern for its use in power generation. Following previous studies that have shown improved combustion performance by partially cracking the fuel, in this computational study, efficacy of partially cracked ammonia as a replacement fuel for natural gas is evaluated. A high-pressure optically accessible combustor operated at ~10 bar pressure with non-vitiated heated air was used as the test platform. This combustor was equipped with a novel multifuel multi-tube micromixing injector (M3 injector). High resolution simulations of the flow fields both in the injector as well as the combustor were performed to understand the fuel mixing in the injector and in the inlet region of the combustor. These modeling results showed that the injector was highly effective for achieving mixture homogeneity at the entrance of the combustor for ammonia and natural gas injection, whereas, for hydrogen an earlier injection facilitating longer residence time would be beneficial. Also, these simulations show that while harnessing waste heat the ideal fuel dissociation fraction is between 0.4 and 0.55 for optimal operation.

Ammonia↗

DOE OSTI2022

Partial densities of states from x-ray absorption and Auger electron spectroscopy: Use of core-hole memory

Ag L 3 edge x-ray absorption and L 3 −M 4,5 M 4,5 Auger electron spectra have been measured and simulated for a variety of x-ray electric-field polarization and Auger electron emission directions. The theory relies on density-functional theory, use of the Bethe–Salpeter equation, atomic multiplet theory, and a simplified model for the Auger line shape and its dependence on photon energy. We also demonstrate that partial densities of states for dT 2g , dE g , and sA g symmetry partial-wave channels at the Ag site in the solid can be deduced from the experimental measurements with only atomic theoretical input, i.e., with no solid-state theory other than assuming a Fermi edge.

36 MATERIALS SCIENCE↗

DOE OSTI2023

LT-LiNi 1/3 Mn 1/3 Co 1/3 O 2 : A Partially-Disordered, Composite Rock Salt Cathode Prepared by Flame Spray Pyrolysis for Li-Ion Batteries

A unique composite cathode structure for Li-ion batteries, designated LT-LiNi 1/3 Mn 1/3 Co 1/3 O 2 (or LT-NMC111), has been prepared by flame spray pyrolysis and subsequent annealing between 400 and 650 °C. It is composed predominantly of structurally-integrated and partially-disordered lithiated-spinel and layered components, both of which can be broadly described as partially-disordered rock salt constituents. The paper describes the evolution of the LT-NMC111 structure as a function of the synthesis method, annealing temperature, and electrochemical properties in the context of other recently reported “low-temperature” (LT) materials, such as LT-LiCo 1−x Al x O 2 and LT-LiMn 0.5 Ni 0.5 O 2 or, in spinel notation, LT-Li 2 Co 2–2x Al 2x O 4 and LT-Li 2 MnNiO 4 , respectively.

25 ENERGY STORAGE↗

DOE OSTI2024

MIP-4 is Induced by Bleomycin and Stimulates Cell Migration Partially via Nir-1 Receptor

Background. CC-chemokine ligand 18 also known as MIP-4 is a chemokine with roles in inflammation and immune responses. It has been shown that MIP-4 is involved in the development of several diseases including lung fibrosis and cancer. How exactly MIP-4 is regulated and exerts its role in lung fibrosis remains unclear. Therefore, in the present study, we examined how MIP-4 is regulated and whether it acts via its potential receptor Nir-1. Materials and Methods. A549 cells were grown and maintained in DMEM : F12 (1 : 1) and supplemented with 10% FBS and 1000 U of penicillin/streptomycin and maintained as recommended by the manufacturer (ATCC). Cell migration and invasion, immunohistochemistry (IHC), Western blot, qPCR, and siRNA Nir-1 were used to determine MIP-4 regulation and its role in cell migration. Results. Cell migration was increased following stimulation of cells with recombinant (r) MIP-4 and bleomycin (BLM), whereas quenching rMIP-4 with its antibody (Ab) or addition of the Ab to BLM or H 2 O 2 diminished rMIP-4-induced cell migration. Along with cell migration, rMIP-4, BLM, and H 2 O 2 induced the formation of actin filaments dynamic structures whereas costimulation with MIP-4 Ab limited BLM- and H 2 O 2 -induced effects. MIP-4 mRNA and protein were increased by BLM and H 2 O 2 , and the addition of its Ab significantly reduced treatments effect. Experiments with siRNA investigating whether Nir-1 is a potential MIR-4 receptor indicated that the inhibition of Nir-1 decreased cell migration/invasion but did not totally inhibit rMIP-4-induced cell migration. Conclusion. Therefore, our data indicate that MIP-4 is regulated by BLM and H 2 O 2 and costimulation with its Ab limits the effects on MIP-4 and that the Nir-1 receptor partially mediates MIP-4’s effects on increased cell migration. These data also evidenced that MIP-4 is regulated by fibrotic and oxidative stimuli and that quenching MIP-4 with its Ab or therapeutically targeting the Nir-1 receptor may partially limit MIP-4 effects under fibrotic or oxidative stimulation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Memory and CPU efficient coherent mode decomposition of partially coherent synchrotron radiation with subtraction of common quadratic phase terms

Application examples of a memory and CPU efficient coherent mode decomposition (CMD) method for wave-optics based simulation of the partially coherent undulator radiation propagation through a hard X-ray beamline in a 3rd generation synchrotron radiation source are presented. The high efficiency of the method is achieved thanks to the analytical treatment of the common quadratic phase terms that are developed in the phase of cross-spectral density (CSD) of partially coherent radiation at a distance from source. This treatment allows for a considerable, several orders of magnitude, reduction of the 4D CSD mesh density (and the memory occupied by the CSD) required for ensuring sufficient accuracies of wavefront propagation simulations with the modes produced by the CMD at a beamline entrance. This method, implemented in the “Synchrotron Radiation Workshop” open-source software, dramatically increases the feasibility of the CMD of 4D CSD for producing 2D coherent modes for a large variety of applications at storage rings and other types of radiation sources.

36 MATERIALS SCIENCE↗

DOE OSTI2023

The forward-backward asymmetry and differences of partial moments in inclusive semileptonic $B$ decays

Global fits to moments of kinematic distributions measured in inclusive semileptonic B\rightarrow X_c l \nu_l B → X c l ν l enable the determination of the Cabibbo-Kobayashi-Maskawa matrix element \left|V_{cb}\right| | V c b | together with non-perturbative matrix elements of the heavy quark expansion. In current fits, only two distinct kinematic distributions are employed and, as a consequence, higher moments of these distributions need to be taken into account to extract the relevant non-perturbative matrix elements. The moments of a given distribution are highly correlated and experimental uncertainties increase for higher moments. To address these issues, Turczyk suggested the inclusion of the charged lepton forward-backward asymmetry \mathcal{A}_{FB} 𝒜 F B in global fits, since it provides information on non-perturbative parameters beyond the commonly used moments. It is possible to construct differences of partial moments of kinematic distributions, which can provide additional information on the non-perturbative parameters beyond \mathcal{A}_{FB} 𝒜 F B and are studied in this work for the first time. Further, experimental cuts on the four-momentum transfer square are studied and are shown to preserve the shape of the angular distribution, in contrast to commonly used cuts on the lepton energy. Finally, the impact of final-state radiation and experimental lepton identification requirements on measurements of \mathcal{A}_{FB} 𝒜 F B and differences of partial moments are discussed.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2022

Multidimensional partial wave analysis of SIDIS dihadron beam spin asymmetries at CLAS12

Dihadron beam spin asymmetries provide a wide range of insights into nucleon structure and hadronization. Recent measurements at CLAS12 provide the first empirical evidence of nonzero G_1^\perp G 1 ⊥ , the parton helicity-dependent dihadron fragmentation function (DiFF) encoding spin-momentum correlations in hadronization. These measurements also allow for a point-by-point extraction of the subleading-twist PDF e(x) e ( x ) in a collinear framework. We observe different behavior of the asymmetries in different invariant mass regions, motivating a fully multidimensional study. The DiFFs also expand in terms of partial waves, each corresponding to the interference of dihadrons of particular polarizations. Altogether a fully multidimensional partial wave analysis is needed, and this presentation will summarize the efforts and results obtained thus far.

Dilks, Christopher↗