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At least 1,423 records · Page 79
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Molecular basis of force-pCa relation in MYL2 cardiomyopathy mice: Role of the super-relaxed state of myosin

Here, in this study, we investigated the role of the super-relaxed (SRX) state of myosin in the structure–function relationship of sarcomeres in the hearts of mouse models of cardiomyopathy-bearing mutations in the human ventricular regulatory light chain (RLC, MYL2 gene). Skinned papillary muscles from hypertrophic (HCM–D166V) and dilated (DCM–D94A) cardiomyopathy models were subjected to small-angle X-ray diffraction simultaneously with isometric force measurements to obtain the interfilament lattice spacing and equatorial intensity ratios (I 11 /I 10 ) together with the force-pCa relationship over a full range of [Ca 2+ ] and at a sarcomere length of 2.1 μm. In parallel, we studied the effect of mutations on the ATP-dependent myosin energetic states. Compared with wild-type (WT) and DCM–D94A mice, HCM–D166V significantly increased the Ca 2+ sensitivity of force and left shifted the I 11 /I 10 -pCa relationship, indicating an apparent movement of HCM–D166V cross-bridges closer to actin-containing thin filaments, thereby allowing for their premature Ca 2+ activation. The HCM–D166V model also disrupted the SRX state and promoted an SRX-to-DRX (super-relaxed to disordered relaxed) transition that correlated with an HCM-linked phenotype of hypercontractility. While this dysregulation of SRX ↔ DRX equilibrium was consistent with repositioning of myosin motors closer to the thin filaments and with increased force-pCa dependence for HCM–D166V, the DCM–D94A model favored the energy-conserving SRX state, but the structure/function–pCa data were similar to WT. Our results suggest that the mutation-induced redistribution of myosin energetic states is one of the key mechanisms contributing to the development of complex clinical phenotypes associated with human HCM–D166V and DCM–D94A mutations.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

LCLS-II helium cryoplant and cryo distribution system installation

The helium cryoplant and cryo distribution system (CDS) are key elements of the new superconducting Linac Coherent Light Source (LCLS-II) and will provide superfluid helium to the accelerator. The cryoplant consists of two helium refrigerators with an equivalent 4.5 K refrigeration capacity of 18 kW each. The 37 cryomodules of the LINAC will be operated at a temperature of 2.0 K to accelerate a 4 GeV electron beam that will generate extremely bright X-ray laser light. Two five-stage cold compressor cold boxes will be utilized to provide superfluid helium II for the superconducting cavity structures with a total cooling capacity of 8 kW at 2.0 K. This paper describes the installation of the LCLS-II cryoplant and CDS. The LCLS-II cryoplant was designed and contributed by Jefferson Lab. To expedite the project completion the reuse of proven design and technology from the Jefferson Lab CHL-2 cryoplant was the preferred strategy. The CDS consists of ~260 m thermally shielded and vacuum super insulated transfer lines, two distribution boxes and eight feed and end caps, and was designed and contributed by Fermilab. SLAC installed the cryoplant components into a newly erected building and the CDS components into the existing accelerator tunnel and klystron gallery with strong engineering support from both partner labs.

43 PARTICLE ACCELERATORS↗
DOE OSTI2020

Regulating off-centering distortion maximizes photoluminescence in halide perovskites

Abstract Metal halide perovskites possess unique atomic and electronic configurations that endow them with high defect tolerance and enable high-performance photovoltaics and optoelectronics. Perovskite light-emitting diodes have achieved an external quantum efficiency of over 20%. Despite tremendous progress, fundamental questions remain, such as how structural distortion affects the optical properties. Addressing their relationships is considerably challenging due to the scarcity of effective diagnostic tools during structural and property tuning as well as the limited tunability achievable by conventional methods. Here, using pressure and chemical methods to regulate the metal off-centering distortion, we demonstrate the giant tunability of photoluminescence (PL) in both the intensity (>20 times) and wavelength (>180 nm/GPa) in the highly distorted halide perovskites [CH3NH3GeI3, HC(NH2)2GeI3, and CsGeI3]. Using advanced in situ high-pressure probes and first-principles calculations, we quantitatively reveal a universal relationship whereby regulating the level of off-centering distortion towards 0.2 leads to the best PL performance in the halide perovskites. By applying this principle, intense PL can still be induced by substituting CH3NH3+ with Cs+ to control the distortion in (CH3NH3)1-xCsxGeI3, where the chemical substitution plays a similar role as external pressure. The compression of a fully substituted sample of CsGeI3 further tunes the distortion to the optimal value at 0.7 GPa, which maximizes the emission with a 10-fold enhancement. This work not only demonstrates a quantitative relationship between structural distortion and PL property of the halide perovskites but also illustrates the use of knowledge gained from high-pressure research to achieve the desired properties by ambient methods.

halide perovskites↗
DOE OSTI2024

Ab initio investigation of the Li 7 ( p , e + e - ) Be 8 process and the X17 boson

Observations of anomalies in the electron-positron angular correlations in high-energy decays in 4 He, 8 Be, and 12 C have been reported recently by the ATOMKI collaboration. These could be explained by the creation and subsequent decay of a new boson with a mass of ≈ 17MeV. Theoretical understanding of pair creation in the proton capture reactions used in these experiments is important for the interpretation of the anomalies. We apply the ab initio no-core shell model with continuum (NCSMC) to the proton capture on 7 Li. The NCSMC describes both bound and unbound states in light nuclei in a unified way with chiral two- and three-nucleon interactions as the only input. We investigate the structure of 8 Be, the p+ 7 Li elastic scattering, the 7 Li(p,y)⁢ 8 Be cross section, and the internal pair creation 7 Li ⁢(p,e + ⁢e - ) 8 Be. Here we discuss the impact of a proper treatment of the initial scattering state on the electron-positron angular correlation spectrum and compare our results to available ATOMKI data sets. Finally, we calculate 7 Li ⁢(p,X)⁢ 8 Be cross sections for several proposed models of the hypothetical X17 particle.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Exchange-Driven Intermixing of Bulk and Topological Surface States by Chiral Excitons in Bi 2 Se 3

Topological surface states (TSS) in the prototypical topological insulator (TI) Bi 2 Se 3 are frequently characterized using optical probes, but electron-hole interactions and their effect on surface localization and optical response of the TSS remain unexplored. Here, we use ab initio calculations to understand excitonic effects in the bulk and surface of Bi 2 Se 3 . We identify multiple series of chiral excitons that exhibit both bulk and TSS character, due to exchange-driven mixing. Further, our results address fundamental questions about the degree to which electron-hole interactions can relax the topological protection of surface states and dipole selection rules for circularly polarized light in TIs by elucidating the complex intermixture of bulk and surface states excited in optical measurements and their coupling to light.

42 ENGINEERING↗
DOE OSTI2025

Lattice QCD Benchmark of Proton Helicity and Flavor-Dependent Unpolarized Transverse Momentum-Dependent Parton Distribution Functions at Physical Quark Masses

We present the first lattice QCD calculations of the isovector helicity transverse momentum-dependent parton distribution function (TMDPDF) and the flavor-dependent unpolarized TMDPDFs for up and down quarks in the proton. Our computations utilize domain-wall fermion discretization with physical quark masses. Employing Coulomb-gauge-fixed quark correlation functions within the large-momentum effective theory framework, we access nonperturbative transverse quark separations 𝑏 𝑇 up to approximately 1 fm, corresponding to transverse momenta as low as 200 MeV. Based on the quasi-TMD factorization theorem, we construct renormalization-group–invariant ratios that are equal to the corresponding light-cone TMDPDF ratios. At moderate 𝑥, our results reveal that the isovector helicity and unpolarized TMDPDFs exhibit nearly identical transverse structure up to a normalization factor, and the unpolarized distributions display only mild flavor dependence. These findings not only support key trends observed in recent global analyses but also provide robust, nonperturbative constraints that can distinguish between different parameterizations. This Letter establishes a first-principles benchmark for TMDPDFs, offering valuable input for ongoing and future experimental efforts to map the proton’s three-dimensional structure.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Understanding sextupole

In this study, we reassess the dynamics within a simple accelerator lattice featuring a single degree of freedom and incorporating a sextupole magnet. In the initial segment, we revisit the H\'enon quadratic map, a representation of a general transformation with quadratic nonlinearity. In the subsequent section, we unveil that a conventional sextupole is essentially a composite structure, comprising an integrable McMillan sextupole and octupole, along with non-integrable corrections of higher orders. This fresh perspective sheds light on the fundamental nature of the sextupole magnet, providing a more nuanced understanding of its far-from-trivial chaotic dynamics. Importantly, it enables the description of driving terms of the second and third orders and introduces associated nonlinear Courant-Snyder invariant.

43 PARTICLE ACCELERATORS↗
DOE OSTI2023

The iron spin transition of deep nitrogen-bearing mineral Fe3N1.2 at high pressure

Abstract Nitrogen is an essential element for life, one of the most abundant volatiles in the atmosphere, and an important component in the Earth’s interior, where iron nitride is an essential host of deep nitrogen. Here, we investigate the pressure-induced electronic spin-pairing transition of iron in siderazot (Fe3N1.2) at pressures up to 45.8 GPa at room temperature, using diamond-anvil cell techniques coupled with synchrotron X-ray emission spectroscopy. The integrated intensity of the satellite emission peak (K′β) decreases upon compression but remains unchanged at pressures greater than 30.5 GPa. In other words, the high-spin to low-spin transition of iron in Fe3N1.2 starts immediately at very low pressures and completes at ~30.5 GPa. The iron spin transition completion pressures increase with the nitrogen concentration of hexagonal close-packed iron nitrides (i.e., Fe3N1.2, Fe7N3, and Fe2N). Moreover, the identity and concentration of light elements in binary iron-rich compounds such as Fe3N, Fe3C, Fe3P, Fe3S, Fe7C3, and Fe7N3, together with their crystal structure, could affect the iron spin transition pressures. The spin transition of iron-rich alloys could alter the bonding nature and the physical properties, including the thermal and electrical conductivity, thereby influencing the thermal state and evolution of planetary interiors.

Geochemistry & Geophysics↗
DOE OSTI2022

Understanding the Origin of the Hadron Mass within the Standard Model

Understanding the origin of the hadron mass, which constitutes 99% of our visible universe, is one of the central goals of nuclear physics. Although the Higgs mechanism provides mass for the fundamental building blocks of matter, it can only contribute less than 2% of the proton mass. The vast majority of the proton mass is believed to come from the strong force that tightly binds quarks and gluons (collectively called partons) together as described by Quantum Chromodynamics (QCD). The mass that emerges as a consequence of the strong interactions within QCD is commonly denoted as Emergent Hadronic Mass (EHM). Understanding how the nucleon mass emerges in QCD is a prerequisite to an explanation of how the Universe came into being, therefore it is of utmost importance and one of the key questions to be addressed by the future Electron-Ion Collider (EIC). When it comes to light mesons, particularly pions, the mass decomposition is drastically different. Since the pion is naturally massless in the chiral limit, the majority of its observed mass needs to come from other mechanisms within QCD. Any successful explanation for the EHM needs to be able to reconcile both the heavy proton mass and the very light pion mass (~15% of proton mass) simultaneously. The EHM theories have direct measurable implications on the description of the internal structure of the hadron, i.e., how the partons distribute inside the hadron. Precise measurement of the parton distribution functions (PDFs) will provide necessary experimental verifications and constraints of potential EHM mechanisms. We propose to carry out a comprehensive study of the poorly known pion PDFs at the AMBER experiment at CERN. The measurement will provide vital input to constrain the global analysis of the pion PDFs, which are still based on limited data obtained more than 30 years ago. The proposed pion measurement is the only direct measurement achievable within this decade, which could lead to a future major meson structure program parallel to the EIC’s proton structure measurement.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Effects of plasma on physical properties of water: nanocrystalline-to-amorphous phase transition and improving produce washing

Recently is was discovered in various applications that many physical and chemical properties of water change their temperature dependence between about 35 and 60 degrees Celsius. In particular, heat conductance, light absorption, and surface tension all change their temperature dependence. These drastic changes were associated with water gradually changing its mesoscopic structure: while at the higher temperatures water is a uniform media (amorphous state), at the temperatures below transition it consists of many nano-to-micro-scale clusters (crystalline state). This transition is similar to the second order phase transition. In the present paper we show that treating water with non-thermal plasma (adding plasma-created active compounds) can lower the temperature of the transition and thus cause a significant change in such physical quantities as surface tension, viscosity, freezing rate, and wettability and washability. We present analytical estimates of the transition temperature shift based on the Debye-Hückel theory. We discuss the produce-washing experiments that illustrate the predicted effects.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Development of an Enhanced Radiation Physics Toolset for Modeling Spectral and Imaging Signatures in the Warm Dense Matter Experiments

Radiative and atomic processes in plasmas play a critical role in a wide variety of high energy density laboratory plasma (HEDLP) experiments. The emission, absorption, and transport of radiation can strongly affect the overall energetics and evolution of such plasmas. In addition, radiation-based diagnostics – including imaging, spectroscopy, and absolute flux measurements – are widely used to determine key features of HEDLPs. To advance our understanding of HEDLP science, it is vital to have high-fidelity computational physics tools that have well-tested radiation physics modeling, and that are readily accessible to researchers in the HEDLP community. Simulations play an extremely important role for planning and designing the experiments, as well as for post-experiment data analysis. Prism Computational Sciences develops software that is used by National Laboratories and universities (including five members of LaserNetUS network). Prominent examples of such research efforts include z-pinch and short-pulse laser experiments designed to study the basic physics of photoionized plasmas and photoionization fronts, as well as their application to astrophysical plasmas. The main effort was dedicated to the development of non-equilibrium equation-of-state (EOS) models within the HELIOS-CR code, a hydrodynamics code with inline collisional-radiative atomic kinetics. Gas cell experiments on Z and Omega demonstrated the importance of non-equilibrium effects on atomic kinetics in photoionized plasmas. Recent proof-of-principle experiments on Omega EP confirmed the advantages of using a short-pulse laser to create an intense radiation drive, leading to additional experiments being proposed. Photoionization front experiments at LLE also emphasizes the importance of radiation and atomic physics. In both studies, HELIOS-CR simulations played a crucial role in computing non-equilibrium opacities and ionization distributions. A newly developed non-LTE EOS model will help addressing possible non-equilibrium effects, on for example specific heat, and their influence in plasma evolution. Prism also implemented support for open-source atomic data generated by the Flexible Atomic Code. This allows researchers to generate custom atomic tables and use them within the complex framework of simulation tools developed by Prism. The ability to use open-source atomic data would be extremely valuable for hydrodynamics and spectroscopic simulations that include high-Z materials, e.g., picosecond x-ray pulse generation experiments. Support for new atomic structures was fully implemented, and the data can be used by all simulation tools developed at Prism: radiation-hydrodynamics, imaging and spectroscopy, EOS and opacity. The development resulted in a significant fidelity enhancement to the simulations tools developed by Prism that are currently used in other cutting-edge experiments including: opacity measurement experiments performed to both understand the basic radiative and atomic properties of plasmas as well as provide data for more accurately modeling the internal structure of the Sun and other stars, high-intensity short-pulse laser experiments performed to develop short-wavelength light sources for use as backlighters and to investigate fast ignition concepts for inertial fusion energy; capsule implosion experiments designed to develop inertial fusion as an energy source, etc.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Understanding Sextupole

In this study, we reassess the dynamics within a simple accelerator lattice featuring a single degree of freedom and incorporating a sextupole magnet. In the initial segment, we revisit the H\'enon quadratic map, a representation of a general transformation with quadratic nonlinearity. In the subsequent section, we unveil that a conventional sextupole is essentially a composite structure, comprising an integrable McMillan sextupole and octupole, along with non-integrable corrections of higher orders. This fresh perspective sheds light on the fundamental nature of the sextupole magnet, providing a more nuanced understanding of its far-from-trivial chaotic dynamics. Importantly, it enables the description of driving terms of the second and third orders and introduces associated nonlinear Courant-Snyder invariant.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

High-fidelity multiscale model development for accelerated fuel qualification for high discharge burnup [Poster]

Reactor vendors seek economic benefits associated with increasing nuclear fuel service lifetime in the existing light-water reactors fleet. FFRD phenomena represent a major safety concern which still needs to be addressed. Formation of high burnup structure (HBS) in conjunction with LOCA can lead to relocating fuel to escape the fuel pin and get dispersed into the primary coolant system.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2024

Anti-idiotype isolation of a broad and potent influenza A virus-neutralizing human antibody

The VH6-1 class of antibodies includes some of the broadest and most potent antibodies that neutralize influenza A virus. Here, we elicit and isolate anti-idiotype antibodies against germline versions of VH6-1 antibodies, use these to sort human leukocytes, and isolate a new VH6-1-class member, antibody L5A7, which potently neutralized diverse group 1 and group 2 influenza A strains. While its heavy chain derived from the canonical IGHV6-1 heavy chain gene used by the class, L5A7 utilized a light chain gene, IGKV1-9, which had not been previously observed in other VH6-1-class antibodies. The cryo-EM structure of L5A7 in complex with Indonesia 2005 hemagglutinin revealed a nearly identical binding mode to other VH6-1-class members. The structure of L5A7 bound to the isolating anti-idiotype antibody, 28H6E11, revealed a shared surface for binding anti-idiotype and hemagglutinin that included two critical L5A7 regions: an FG motif in the third heavy chain-complementary determining region (CDR H3) and the CDR L1 loop. Surprisingly, the chemistries of L5A7 interactions with hemagglutinin and with anti-idiotype were substantially different. Overall, we demonstrate anti-idiotype-based isolation of a broad and potent influenza A virus-neutralizing antibody, revealing that anti-idiotypic selection of antibodies can involve features other than chemical mimicry of the target antigen.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Modeling bacterial microcompartment architectures for enhanced cyanobacterial carbon fixation

The carboxysome is a bacterial microcompartment (BMC) which plays a central role in the cyanobacterial CO 2 -concentrating mechanism. These proteinaceous structures consist of an outer protein shell that partitions Rubisco and carbonic anhydrase from the rest of the cytosol, thereby providing a favorable microenvironment that enhances carbon fixation. The modular nature of carboxysomal architectures makes them attractive for a variety of biotechnological applications such as carbon capture and utilization. In silico approaches, such as molecular dynamics (MD) simulations, can support future carboxysome redesign efforts by providing new spatio-temporal insights on their structure and function beyond in vivo experimental limitations. However, specific computational studies on carboxysomes are limited. Fortunately, all BMC (including the carboxysome) are highly structurally conserved which allows for practical inferences to be made between classes. Here, we review simulations on BMC architectures which shed light on (1) permeation events through the shell and (2) assembly pathways. These models predict the biophysical properties surrounding the central pore in BMC-H shell subunits, which in turn dictate the efficiency of substrate diffusion. Meanwhile, simulations on BMC assembly demonstrate that assembly pathway is largely dictated kinetically by cargo interactions while final morphology is dependent on shell factors. Overall, these findings are contextualized within the wider experimental BMC literature and framed within the opportunities for carboxysome redesign for biomanufacturing and enhanced carbon fixation.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Effects of Plasma on Physical Properties of Water: Nanocrystalline-to-Amorphous Phase Transition and Improving Produce Washing

Washing fresh produce using Plasma-activated water recently became a promising eco-friendly alternative to using chemical additives such as Chlorine. We discuss the produce-washing experiments that illustrate that addition of plasma to washing water is a multi-faced phenomena. Not only it increases the sterilization ability of water by killing pathogens, but it also has improved washibility: the ability to remove pathogens from the cleaning surface. We propose an explanation of these features based on the recently discoveries that many physical and chemical properties of water change their temperature dependence between about 35 and 60 degrees Celsius. In particular, heat conductance, light absorption, and surface tension all change their temperature dependence. These drastic changes were associated with water gradually changing its mesoscopic structure: while at the higher temperatures water is a uniform media (amorphous state), at the temperatures below transition it consists of many nano-to-micro-scale clusters (crystalline state). This transition is similar to the second order phase transition. In the present paper we propose that treating water with non-thermal plasma (adding plasma-created active compounds) can lower the temperature of the transition and thus cause a significant change in such physical quantities as surface tension, viscosity, freezing rate, and wettability and washability.

He, Jinjie↗
DOE OSTI2024

Effect of Heat Treatment on Microstructure and Mechanical Property of 316L Stainless Steel Produced by Laser Powder Bed Fusion

The advanced non-light water reactor designs (Gen IV reactors), including molten salt/ very high temperature/ sodium-cooled and lead-cooled fast reactors, typically operate at higher temperatures and more extreme radiation conditions than light water reactors. An intrinsic part of the deployment and progress of Gen IV reactor designs is selecting the most suitable structural material for a specific application. Additive manufacturing (AM), a fairly new process of making physical, three-dimensional objects from a computer design file, is going to completely change the way of design, build and certify nuclear systems. It offers a range of opportunities to produce complex geometries from existing materials, offers new routes for processing of previously difficult to process materials, allows for design of new high-performance materials, and finally facilitates hybridization of dissimilar materials. This emerging technology has successfully produced cars, wind turbine blade molds and even live cells. It could also open up big opportunities for the nuclear industry to quickly deploy technologies at a fraction of the cost. So far, AM techniques have been preliminarily applied in the field of nuclear reactors, including the classical parts such as the pressure vessel of a small reactor with 508-III steel, the bottom nozzle of a fuel assembly with 304L steel, the fuel cladding with zirconium alloy and the integrated impeller of a pump and the multi-channel valve body with 316L steel [6,7]. The AM applications for operating nuclear reactors started in auxiliary plant components and have slowly migrated to metallic reactors and core components, but many of these are not safety critical components. Although many parts used for nuclear reactors have been fabricated by AM techniques, practical applications in engineering are still a long way off due to the uncertainty factors focused on the processing, material properties, analysis methods and application standards, which feeds the safety and life-cycle of the nuclear reactor. Due to rapid, repeated heating and cooling during production, a high dislocation density was present in the AM material. This microstructure feature is unstable at elevated temperature while high temperature is one of the typical operation environments for nuclear reactors. Thus, it is important to understand the thermal effect on the microstructure of AM material. The objectives of this study are to investigate the effect of heat treatment on the microstructure and mechanical properties of 316L stainless steel produced by laser powder bed fusion additive manufacturing, and to determine an appropriate heat treatment practice that will be applied to the lightweight AM lattice-structured material with the same chemistry. The heat treatment study consisted of annealing the samples at a temperature range of 800 to 1200 oC with a 50 oC increment for different times (1-24 hours), followed by vacuum or air cooling. Microstructural characterization was carried out by Scanning Electron Microscope (SEM). Grain size and crystallographic orientation were investigated by Electron Backscatter Diffraction (EBSD). Vickers hardness tests with a 0.5 kg load were employed to determine the hardness of samples after different heat treatments. After heat treatment, the random crystallographic orientation was preserved, and the volume fraction of high-angle grain boundaries (grain boundary misorientation =15 oC) remained the same. The dislocation density decreased with annealing temperature due to recovery. The fine subgrain structures in the as-printed specimen were quite stable up to 1200 oC. Minimal recrystallization was observed up to 1200 oC. Recrystallization initiated only after 8.5 hours at 1200 oC. The SEM images did not show obvious dependence of microstructure on cooling rate. The hardness of the specimens decreased with increasing annealing temperature as a result of the decrease in dislocation density. It is interesting to note that the AM material showed very similar hardness to the wrought material when annealing at similar temperature, although the microstructures are very different. Annealing at 1050 oC for 1 hour followed by air cooling was selected as the heat treatment procedure for the lattice designed lightweight AM 316L material.

36 MATERIALS SCIENCE↗