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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 559 records · Page 31
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Investigating the quaternary structure of a homomultimeric catechol 1,2-dioxygenase: An integrative structural biology study

The structural analysis of catechol 1,2 dioxygenase from Stutzerimonas frequens GOM2, SfC12DO, was conducted using various structural techniques. SEC-SAXS experiments revealed that SfC12DO, after lyophilization and reconstitution processes, can form multiple enzymatically active oligomers, including dimers, tetramers, and octamers. These findings differ from previous studies, which reported active dimers in homologous counterparts with available crystallographic structures, or trimers observed exclusively in solution for SfC12DO and its homologous isoA C12DO from Acinetobacter radioresistens under low ionic strength conditions. In some cases, tetramers were also reported, such as for the Rodococcus erythropolis C12DO. The combined results of Small-Angle X-ray Scattering, Dynamic Light Scattering, and Transmission Electron Microscopy experiments provided additional insights into these active oligomers’ shape and molecular organization in an aqueous solution. These results highlight the oligomeric structural plasticity of SfC12DO, proving that it can exist in different oligomeric forms depending on the physicochemical characteristics of the solutions in which the experiments were performed. Remarkably, regardless of its oligomeric state, SfC12DO maintains its enzymatic activity even after prior lyophilization. All these characteristics make SfC12DO a putative candidate for bioremediation applications in polluted soils or waters.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Mean-Field Ring Polymer Rates Using a Population Dividing Surface

Mean-field Ring Polymer Molecular Dynamics (MF-RPMD) offers a computationally efficient method for the simulation of reaction rates in multi-level systems. Previous work has established that, to model a nonadiabatic state-to-state reaction accurately, the dividing surface must be chosen to explicitly sample kinked ring polymer configurations where at least one bead is in a different electronic state than the others. Building on this, we introduce a population difference coordinate and a kink-constrained dividing surface, and we test the accuracy of the resulting mean-field rate theory on a series of bilinear coupling model systems. Here, we demonstrate that this new MF-RPMD rate approach is efficient to implement and quantitatively accurate for models over a wide range of driving forces, coupling strengths, and temperatures.

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

Constrained model calibration of grain structure dependent spall dynamics in shock-loaded tantalum

Here, we perform a gas gun experiment by shock loading tantalum samples of varying grain structures to assess the suitability of a numerical model for simulating spall behavior. The observed differences in spall strength, as well spallation and re-compression history, are not captured in uncalibrated hydrodynamic simulations. An optimization is performed on the Johnson spall model to determine the best parameters that fit the observed trends. Linear stability analysis is employed to motivate bounds on those parameters. Herein, optimized simulations agree well with the experimental results, reproducing pullback depth and recompression timescales across the different samples tested. Further, the observed pullback time of the single crystal sample was found to imply, via the stability analysis, a percolation threshold in good agreement with the theoretical value for a body centered cubic lattice. Therefore, the combined linear stability and percolation analysis shows promise and may be applied to other materials with diverse microstructures. Collectively, the findings demonstrate that the model is suitable for reproducing spall-induced free surface behavior across various microstructures, but also points to caution in using model coefficients for uncalibrated microstructures.

58 GEOSCIENCES↗
DOE OSTI2020

Block orbital-selective Mott insulators: A spin excitation analysis

We present a comprehensive study of the spin excitations—as measured by the dynamical spin structure factor S(q,ω)—of the so-called block-magnetic state of low-dimensional orbital-selective Mott insulators. We realize this state via both a multi-orbital Hubbard model and a generalized Kondo-Heisenberg Hamiltonian. Due to various competing energy scales present in the models, the system develops periodic ferromagnetic islands of various shapes and sizes, which are antiferromagnetically coupled. The 2×2 particular case was already found experimentally in the ladder material BaFe2Se3 that becomes superconducting under pressure. Here we discuss the electronic density as well as Hubbard and Hund coupling dependence of S(q,ω) using density matrix renormalization group method. Several interesting features were identified: (1) An acoustic (dispersive spin-wave) mode develops. (2) The spin-wave bandwidth establishes a new energy scale that is strongly dependent on the size of the magnetic island and becomes abnormally small for large clusters. (3) Optical (dispersionless spin excitation) modes are present for all block states studied here. In addition, a variety of phenomenological spin Hamiltonians have been investigated but none matches entirely our results that were obtained primarily at intermediate Hubbard U strengths. Our comprehensive analysis provides theoretical guidance and motivation to crystal growers to search for appropriate candidate materials to realize the block states, and to neutron scattering experimentalists to confirm the exotic dynamical magnetic properties unveiled here, with a rich mixture of acoustic and optical features.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Strong‐Yet‐Ductile Eutectic Alloys Employing Cocoon‐Like Nanometer‐Sized Dislocation Cells

Abstract Eutectic alloys (EAs) with superior fluidity are known to be the easiest to cast into high‐quality ingots, making them the alloys of choice for making large‐sized structural parts. However, conventional EAs (CEAs) have never reached strength–ductility combinations on par with the best in other alloy categories. Via thermomechanical processing of cast Ni‐32.88wt%Fe‐9.53wt%Al CEAs, a cocoon‐like nano‐meshed (as fine as 26 nm) network of dislocations (CNN‐D) is produced via recovery annealing, through the rearrangement of cold‐work‐accumulated dislocations anchored by dense pre‐existing nanoprecipitates. In lieu of traditional plasticity mechanisms, such as TWIP and TRIP, the CNN‐D is particularly effective in eutectic lamellae with alternating phases, as it instigates nanometer‐spaced planar slip bands that not only dynamically refine the microstructure but also transmit from the FCC (face‐centered‐cubic) layers into the otherwise brittle B2 layers. These additional mechanisms for strengthening and strain hardening sustain stable tensile flow, resulting in a striking elevation of both strength and ductility to outrank not only all previous CEAs, but also the state of the art—additively manufactured eutectic high‐entropy alloys. The CNN‐D thus adds a novel microstructural strategy for performance enhancement, especially for compositionally complex alloys that increasingly make use of nanoprecipitates or local chemical order.

Chemistry↗
DOE OSTI2023

Phonon Hall Viscosity of Ionic Crystals

When time-reversal symmetry is broken, the low-energy description of acoustic lattice dynamics allows for a dissipationless component of the viscosity tensor, the phonon Hall viscosity, which captures how phonon chirality grows with the wave vector. In this work, we show that, in ionic crystals, a phonon Hall viscosity contribution is produced by the Lorentz forces on moving ions. We calculate typical values of the Lorentz force contribution to the Hall viscosity using a simple square lattice toy model, and we compare it with literature estimates of the strengths of other Hall-viscosity mechanisms.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Strong, ductile, and hierarchical hetero-lamellar-structured alloys through microstructural inheritance and refinement

The strength−ductility trade-off exists ubiquitously, especially in brittle intermetallic-containing multiple principal element alloys (MPEAs), where the intermetallic phases often induce premature failure leading to severe ductility reduction. Hierarchical heterogeneities represent a promising microstructural solution to achieve simultaneous strength−ductility enhancement. However, it remains fundamentally challenging to tailor hierarchical heterostructures using conventional methods, which often rely on costly and time-consuming processing. Here, we report a multiscale microstructural inheritance and refinement strategy to process “structural hierarchy precursors” in as-cast heterogeneous Al 0.7 CoCrFeNi MPEAs, which lead directly to a hierarchical hetero-lamellar structure (HLS) after simple rolling and annealing. Interestingly, it takes only 10 min of annealing time, two orders of magnitude less than that required to render the state-of-the-art properties during conventional processing of Al 0.7 CoCrFeNi, for us to achieve record-high strength−ductility combinations via the hierarchical HLS design that sequentially stimulates multiple unusual deformation and reinforcement mechanisms. In particular, the HLS-enabled high hetero-deformation-induced (HDI) internal stress triggers profuse <111>-type dislocations on over five independent slip systems in the supposedly brittle intermetallic phase and activates extensive stacking faults (SFs) and nanotwinning in the adjoining soft phase with a rather high SF energy. These unexpected, dynamically reinforcing hetero-deformation mechanisms across multiple length scales facilitate high sustained HDI strain hardening, along with a salient microcrack-mediated extrinsic ductilization effect, suggesting that the proposed microstructural inheritance and refinement strategy provides an efficient, fast, and low-cost approach to overcome the strength−ductility trade-off in a broad range of structural materials.

Science & Technology - Other Topics↗
DOE OSTI2026

Phase Transitions of Eutectic High Entropy Alloy AlCoCrFeNi 2.1 Under Shock Compression

High entropy alloys (HEAs) are a new class of metals that exhibit unique mechanical performance. Among HEAs, additively manufactured eutectic high entropy alloys (AM EHEAs) have recently emerged as candidate materials for use in extreme conditions due to their simultaneous high strength and ductility. However, the deformation and structural evolution of AM EHEAs under conditions of high pressure have not been well characterized, limiting their use in extreme applications. Dynamic compression experiments and molecular dynamics simulations are presented to study the structural evolution of AM EHEA AlCoCrFeNi 2.1 when compressed to pressures up to 400 GPa. In situ X-ray diffraction measurements capture the appearance of face-centered cubic and body-centered cubic phases at different pressure conditions, with pure- and mixed-phase regions. Furthermore, understanding the phase stability and structural evolution of the AM EHEA offers new insights to guide the development of high-performance complex materials for extreme conditions.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Thermoplasticity of metallic glasses: Processing and applications

Owing to their extremely low shear viscosity and fragility, bulk metallic glasses (BMGs) are envisioned as new net-shaping material replacing conventionally used crystalline metals for various applications. The first part of this review describes the general technique and kinetics of thermoplastic forming. The second part elaborates on the thermal processing capability of metallic glasses from atomic- to meter-scale. The micro-/nano-structure obtained after various quenching rates followed by temperature, time and heating rate dependent thermoplastic forming is described in the third section. The deformation behavior and flow kinetics of BMGs in terms of composition, mold features, and applied conditions are elaborated in the fourth section. The variation of volume and enthalpy at the supercooled liquid region, strength retention of metallic glasses compared to other conventional metals and alloys, and kinetics of liquid fragility are given in the fifth section. Finite element modeling and molecular dynamics simulations of high-temperature deformation in BMGs are presented in the sixth part. Finally, thermally-formed BMGs used for different applications, including energy, biomedical and micro-optics, are presented in the final part. Altogether, this review provides an overview of shaping capabilities and modifications in the macro-scale properties and short-to-medium range order of BMGs upon thermoplastic forming.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Estimating the strength of selection for new SARS-CoV-2 variants

Abstract Controlling the SARS-CoV-2 pandemic becomes increasingly challenging as the virus adapts to human hosts through the continual emergence of more transmissible variants. Simply observing that a variant is increasing in frequency is relatively straightforward, but more sophisticated methodology is needed to determine whether a new variant is a global threat and the magnitude of its selective advantage. We present two models for quantifying the strength of selection for new and emerging variants of SARS-CoV-2 relative to the background of contemporaneous variants. These methods range from a detailed model of dynamics within one country to a broad analysis across all countries, and they include alternative explanations such as migration and drift. We find evidence for strong selection favoring the D614G spike mutation and B.1.1.7 (Alpha), weaker selection favoring B.1.351 (Beta), and no advantage of R.1 after it spreads beyond Japan. Cutting back data to earlier time horizons reveals that uncertainty is large very soon after emergence, but that estimates of selection stabilize after several weeks. Our results also show substantial heterogeneity among countries, demonstrating the need for a truly global perspective on the molecular epidemiology of SARS-CoV-2.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2021

mystic : software for autonomous discovery and design under uncertainty

Throughout the diverse range of science and engineering applications, there is a growing desire to develop computational methods that can reliably predict the behavior of complex systems. Specifically, there is a strategic need for tools that can robustly forecast the behavior of complex physical systems, where data may be high-dimensional, noisy, or sparse, and models of the system may be time-dependent or include uncertainty. We use mystic to build tools that leverage statistical learning, physics-informed learning, and active learning in the efficient generation of reliably predictive surrogates for complex physical systems. mystic is a robust, proven, open-source optimization and uncertainty quantification toolkit with over a decade of use in the design and optimization of neutron instrumentation, solar-powered drones, and gasguns, and in iterative tuning of models for Raman spectroscopy and elastoplastic materials strength. Recent developments have focused on automated learning of statistically robust surrogates under uncertainty, with applications in materials in extreme environments, nanostructures, materials simulations and strength models, and the failure of shielding under particle radiation. In 2020, McKerns demonstrated active learning of optimally robust surrogates with respect to new simulated data for molecular dynamics simulations of materials mixing in warm dense matter, and is currently applying active learning to the automated steering of particle accelerator beams and the optimal design and control of quantum optical sensor instrumentation.

42 ENGINEERING↗
DOE OSTI2024

Expanded Understanding of the Western Antarctic Peninsula Sea‐Ice Environment Through Local and Regional Observations at Palmer Station

Abstract The Western Antarctic Peninsula (WAP) has been experiencing rapid regional warming since at least the 1950s, however, the impacts of this warming at the local scale are variable and nuanced. Previous studies that have linked sea‐ice variability to biogeochemical cycles and food web dynamics often combine local‐scale biogeochemical data with coarse‐resolution regional satellite sea‐ice data, which may not adequately capture local sea‐ice conditions. In this study, we analyzed local‐scale in situ sea‐ice observations collected as part of a 28‐year record (1992–2020) from the Palmer Long‐Term Ecological Research site at Anvers Island, mid‐WAP, in conjunction with isotopically‐derived sea‐ice meltwater (SIM) fractions and satellite‐derived sea‐ice motion and concentration, to quantify the variability and long‐term trends in local sea‐ice behavior. In situ sea ice observations at Palmer Station displayed higher variability than satellite observations and showed no significant declines over this time, despite region‐wide declines identified in prior studies. Higher spring SIM fractions were attributed to strong northward sea‐ice motion throughout the winter. Applying these local‐scale sea‐ice insights to similarly scaled stratification and chlorophyll‐ a measurements, we found that a longer‐lasting, more consistent sea‐ice pack led to greater water column stratification following the spring sea‐ice retreat. Greater sea‐ice persistence and stronger stratification led to larger peaks in chlorophyll‐ a , though sea‐ice metrics did not explain the positive temporal trends in either stratification strength or chlorophyll‐ a . Through this study, we identify how local sea‐ice observations and meltwater data can enhance satellite data to build an understanding of the intricate connections between ice, water column dynamics, and phytoplankton.

Goodell, E.↗
DOE OSTI2024

Ligand Controls Excited Charge Carrier Dynamics in Metal-Rich CdSe Quantum Dots: Computational Insights

Small metal-rich semiconducting quantum dots (QDs) are promising for solid-state lighting and single-photon emission due to their highly tunable yet narrow emission line widths. Nonetheless, the anionic ligands commonly employed to passivate these QDs exert a substantial influence on the optoelectronic characteristics, primarily owing to strong electron–phonon interactions. In this work, we combine time-domain density functional theory and nonadiabatic molecular dynamics to investigate the excited charge carrier dynamics of Cd 28 Se 17 X 22 QDs (X = HCOO – , OH – , Cl – , and SH – ) at ambient conditions. These chemically distinct but regularly used molecular groups influence the dynamic surface-ligand interfacial interactions in Cd-rich QDs, drastically modifying their vibrational characteristics. The strong electron–phonon coupling leads to substantial transient variations at the band edge states. The strength of these interactions closely depends on the physicochemical characteristics of passivating ligands. Consequently, the ligands largely control the nonradiative recombination rates and emission characteristics in these QDs. Our simulations indicate that Cd 28 Se 17 (OH) 22 has the fastest nonradiative recombination rate due to the strongest electron–phonon interactions. Conversely, QDs passivated with thiolate or chloride exhibit considerably longer carrier lifetimes and suppressed nonradiative processes. The ligand-controlled electron–phonon interactions further give rise to the broadest and narrowest intrinsic optical line widths for OH and Cl-passivated single QDs, respectively. Finally, obtained computational insights lay the groundwork for designing appropriate passivating ligands on metal-rich QDs, making them suitable for a wide range of applications, from blue LEDs to quantum emitters.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Hemp fiber reinforced dual dynamic network vitrimer biocomposites with direct incorporation of amino silane

Natural fiber composites are inexpensive and renewable alternatives to traditional fiber reinforced polymers (FRPs). However, existing natural fiber composites primarily rely on petrochemical based thermosetting matrices, which are difficult to recycle due to their stable crosslinked network structures. To address this challenge, it is desirable to develop natural fiber composites with inherently recyclable biobased matrices. In this study, we developed a dual dynamic network vitrimer matrix from hempseed oil and limonene derivatives and demonstrated its application in hemp fiber reinforced composites. To improve the weak interface between hemp fiber and the polymer matrix, a common challenge in the realm of natural fiber composites, we directly incorporated amino silane into the vitrimer matrix. The amino silane participated in the polymer network, increasing the crosslink density and toughening the matrix, as evidenced by a significantly improved impact strength from 3.5 kJ/m 2 to 10.3 kJ/m 2 . Moreover, the incorporation of amino silane resulted in a lower water absorption by 11% in 7-day soaking for the composites, demonstrating improved fiber/matrix interfacial interaction. Furthermore, our biobased vitrimer matrix exhibits both imine and hydroxy-ester dynamic bonds, which enable the recycling of the biocomposite through a mild and cost-effective aminolysis process (100°C, 3h, ambient pressure). The decomposed polymer matrix was successfully reused as a polyol for polyurethane adhesives, and the surface morphology of recovered hemp fibers was analyzed and compared with that of the original fibers. Furthermore, these findings will help broaden the use of vitrimers for practical natural fiber composite applications, raise awareness of the problem of recycling natural fiber composite waste, and shed light on the interfacial challenge of natural fiber reinforced vitrimer composites.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Fluctuation–dissipation relation for a quantum Brownian oscillator in a parametrically squeezed thermal field

In this paper we study the nonequilibrium evolution of a quantum Brownian oscillator, modeling the internal degree of freedom of a harmonic atom or an Unruh–DeWitt detector, coupled to a nonequilibrium and nonstationary quantum field bath and inquire whether a fluctuation–dissipation relation (FDR) can exist after/if it approaches equilibration. This is a nontrivial issue because a squeezed field bath cannot reach equilibration and yet, as this work shows, the system oscillator indeed can, which is a necessary condition for FDRs. We discuss three different settings: (A) The bath field essentially remains in a squeezed thermal state throughout, whose squeeze parameter is a mode- and time-independent constant. This situation is often encountered in quantum optics and quantum thermodynamics. (B) The bath field is initially in a thermal state, but is subjected to a parametric process leading to mode- and time-dependent squeezing. This scenario is encountered in cosmology and dynamical Casimir effects. The squeezing in the bath in both types of processes will affect the oscillator’s nonequilibrium evolution. We show that at late times it approaches equilibration and this stationarity condition warrants the existence of a FDR. The trait of squeezing is marked by the oscillator’s effective equilibrium temperature, and the proportionality factor in the FDR is only related to the stationary component of the noise kernel of the bath field. Setting (C) is more subtle: A finite system–bath coupling strength can set the oscillator in a squeezed state even though the bath field is stationary and does not engage in any parametric process. The squeezing of the system in this case is in general time-dependent but becomes constant when the internal dynamics is fully relaxed. We begin with comments on the broad range of physical processes involving squeezed thermal baths and end with some remarks on the significance of FDRs in capturing the essence of quantum backreaction in nonequilibrium and stochastic systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Polyhydroxybutyrate laminated trilayer films with enhanced barrier and mechanical properties for active food packaging

Polysaccharides such as starch and chitosan have been explored for sustainable food packaging films. However, their inherent hydrophilicity and brittleness cause poor water vapor barrier performance and limited mechanical properties. To address these issues, starch was first functionalized with acetoacetate groups and subsequently blended with chitosan. Dynamic cross-linking occurred between the acetoacetate groups and the primary amine groups of chitosan, forming vinylogous urethane linkages that reduced the water solubility of the films while preserving high mechanical strength. With 30 wt% of glycerol as a plasticizer, the resulting films showed a tensile strength of up to 24.68 MPa and an elongation at break of up to 83.96%. To improve the barrier properties, poly(3-hydroxybutyrate) (PHB), plasticized with 5-15 wt% epoxidized vegetable oil, was laminated on top of the chitosan/modified starch films, resulting in a significantly reduced water vapor transmission rate (WVTR) of 66%. Additional components, such as food colors like β-carotene were incorporated into this layer to make UV-protective films. A third layer of PHB without active additives was then coated to further reduce WVTR by 99%. Therefore, this multilayer lamination strategy effectively enhanced the barrier and mechanical properties of the polysaccharide-based packaging films.

Active packaging↗
DOE OSTI2023

Exploring the Dirac nature of RbBi 2

Characteristics of topological semimetals such as a nonsaturating magnetoresistance (MR), a field-induced metal to semiconducting crossover and a robust resistivity plateau are observed under a magnetic field in type-I RbBi 2 bulk superconductor with $\mathrm{T}$ c = 4.15 K. The MR exhibits a notable 3500% increase at 2 K and 9 T and the resistivity follows a power law temperature dependence, while the MR ∝ $\mathrm{H}$ 1.26 , indicating weak carrier compensation. Further, first principles calculations provided insights into the dynamical stability of the cubic structure at 0 K. Both hole and electron pockets are observed at the Fermi surface. The electron-phonon interaction constant indicates weak coupling strength (<1) that leads to a maximum predicted $\mathrm{T}$ c of 2.852 K. Just below the Fermi level, E F , the electronic band structure consists of linear band crossings at the $\mathrm{X}$ points in the Brillouin zone (BZ) corresponding to massless, symmetry-protected Dirac fermions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Schematic model for induced fission in a configuration-interaction approach

We model fission at barrier-top energies in a simplified model space that permits comparison of different components of the residual nucleon-nucleon interaction. The model space is built on particle-hole excitations of reference configurations. These are Slater determinants of uniformly spaced orbitals characterized only by their quantum numbers and orbital energies. The residual interaction in the Hamiltonian includes the diabatic interaction connecting similar orbitals at different deformations, the pairing interaction between like nucleons, and a schematic off-diagonal neutron-proton interaction. We find that the fission reaction probability is sensitive to the off-diagonal neutron-proton interaction much more than to the pairing and the diabatic interactions. In particular, the transmission coefficients become insensitive to the strength of the pairing interaction when the neutron-proton interaction is large. Here, we also find that the branching ratio is insensitive to the final-state scission dynamics, as is assumed in the well-known Bohr-Wheeler theory.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗