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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 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Two-step nucleation of the Earth’s inner core

Significance Understanding the formation of the Earth’s inner core is essential to understanding the geodynamo and Earth's history. However, recent attempts to explain the initial solidification of the inner core have been unsuccessful. The supercooling necessary to form hcp iron is unrealistically large and creates the “inner core nucleation paradox.” Our work demonstrates that molten iron can crystallize via a two-step nucleation process involving the intermediate bcc phase under core conditions. This mechanism significantly reduces the required undercooling necessary to nucleate solid iron. This work also suggests that bcc and hcp iron have similar free energies at pressures near the inner core center.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Exceptional enhancement of mechanical properties in high-entropy alloys via thermodynamically guided local chemical ordering

Understanding the local chemical ordering propensity in random solid solutions, and tailoring its strength, can guide the design and discovery of complex, paradigm-shifting multicomponent alloys. First, we present a simple thermodynamic framework, based solely on binary enthalpies of mixing, to select optimal alloying elements to control the nature and extent of chemical ordering in high-entropy alloys (HEAs). Next, we couple high-resolution electron microscopy, atom probe tomography, hybrid Monte-Carlo, special quasirandom structures, and density functional theory calculations to demonstrate how controlled additions of Al and Ti and subsequent annealing drive chemical ordering in nearly random equiatomic face-centered cubic CoFeNi solid solution. We establish that short-range ordered domains, the precursors of long-range ordered precipitates, inform mechanical properties. Specifically, a progressively increasing local order boosts the tensile yield strengths of the parent CoFeNi alloy by a factor of four while also substantially improving ductility, which breaks the so-called strength–ductility paradox. Finally, we validate the generality of our approach by predicting and demonstrating that controlled additions of Al, which has large negative enthalpies of mixing with the constituent elements of another nearly random body-centered cubic refractory NbTaTi HEA, also introduces chemical ordering and enhances mechanical properties.

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

KPC-2 β-lactamase enables carbapenem antibiotic resistance through fast deacylation of the covalent intermediate

Serine active-site β-lactamases hydrolyze β-lactam antibiotics through the formation of a covalent acyl-enzyme intermediate followed by deacylation via an activated water molecule. Carbapenem antibiotics are poorly hydrolyzed by most β-lactamases owing to slow hydrolysis of the acyl-enzyme intermediate. However, the emergence of the KPC-2 carbapenemase has resulted in widespread resistance to these drugs, suggesting it operates more efficiently. Here, we investigated the unusual features of KPC-2 that enable this resistance. We show that KPC-2 has a 20,000-fold increased deacylation rate compared with the common TEM-1 β-lactamase. Furthermore, kinetic analysis of active site alanine mutants indicates that carbapenem hydrolysis is a concerted effort involving multiple residues. Substitution of Asn170 greatly decreases the deacylation rate, but this residue is conserved in both KPC-2 and non-carbapenemase β-lactamases, suggesting it promotes carbapenem hydrolysis only in the context of KPC-2. X-ray structure determination of the N170A enzyme in complex with hydrolyzed imipenem suggests Asn170 may prevent the inactivation of the deacylating water by the 6α-hydroxyethyl substituent of carbapenems. In addition, the Thr235 residue, which interacts with the C3 carboxylate of carbapenems, also contributes strongly to the deacylation reaction. In contrast, mutation of the Arg220 and Thr237 residues decreases the acylation rate and, paradoxically, improves binding affinity for carbapenems. Thus, the role of these residues may be ground state destabilization of the enzyme-substrate complex or, alternatively, to ensure proper alignment of the substrate with key catalytic residues to facilitate acylation. These findings suggest modifications of the carbapenem scaffold to avoid hydrolysis by KPC-2 β-lactamase.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Metalloproteins in an Era of Modern Crystallography and Why the Beamline Matters

The Structural Molecular Biology (SMB) macromolecular crystallography (MC) group at the Stanford Synchrotron Radiation Lightsource (SSRL) have developed state-of-the-art capabilities tailored for metalloenzyme structural analysis. Metalloproteins sit at the center of biology’s most audacious chemistry. From multi-electron redox catalysis to radical rearrangements and light-driven transformations, metal sites give proteins access to reaction landscapes that would otherwise be inaccessible under ambient conditions. Yet their study presents a fundamental paradox for MC studies: the very X-rays we use to reveal atomic structure can alter the electronic states we seek to understand. As the field moves beyond static snapshots toward mechanistic insight, success increasingly depends on our ability to maintain metal centers in their native state throughout the experiment. The SSRL SMB-MC beamlines integrate a suite of capabilities specifically designed to address these challenges. By combining in situ spectroscopic verification, intelligent dose management, controlled reaction initiation, optimized anomalous diffraction, and real-time crystallographic diffraction analysis, these tools enable researchers to interrogate metalloproteins with unprecedented rigor. This article explores how these complementary approaches are reshaping our ability to capture metalloprotein chemistry, and what this means for mechanistic studies at synchrotron beamlines.

Maggiolo, Ailiena O. [SLAC National Accelerator La↗
DOE OSTI2021

The tortoise and the hare: a causality puzzle in AdS/CFT

Here, we pose and resolve a holographic puzzle regarding an apparent violation of causality in anti-de Sitter (AdS)/conformal field theory. If a point in the bulk of AdS moves at the speed of light, the boundary subregion that encodes it may need to move superluminally to keep up. With AdS 3 as our main example, we prove that the finite extent of the encoding regions prevents a paradox. We show that the length of the minimal-size encoding interval gives rise to a tortoise coordinate on AdS that measures the nonlocality of the encoding. We use this coordinate to explore circular and radial motion in the bulk before passing to the analysis of bulk null geodesics. For these null geodesics, there is always a critical encoding where the possible violation of causality is barely avoided. We show that in any other encoding, the possible violation is subcritical.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Transport in magnetically doped one-dimensional wires: can the helical protection emerge without the global helicity?

We study the phase diagram and transport properties of arbitrarily doped quantum wires functionalized by magnetic adatoms. The appropriate theoretical model for these systems is a dense one-dimensional Kondo lattice (KL) which consists of itinerant electrons interacting with localized quantum magnetic moments. We discover the novel phase of the locally helical metal where transport is protected from a destructive influence of material imperfections. Paradoxically, such a protection emerges without a need of the global helicity, which is inherent in all previously studied helical systems and requires breaking the spin-rotation symmetry. We explain the physics of this protection of the new type, find conditions, under which it emerges, and discuss possible experimental tests. Our results pave the way to the straightforward realization of the protected ballistic transport in quantum wires made of various materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Annihilation-to-nothing: a quantum gravitational boundary condition for the Schwarzschild black hole

The interior of a static Schwarzschild metric can be written in terms of two functions, similar to some models of anisotropic cosmology. With a suitable choice of canonical variables, we solve the Wheeler-DeWitt equation (WDW) inside the horizon of a Schwarzschild black hole. By imposing classicality near the horizon, and requiring boundedness of the wave function, we get a rather generic solution of the WDW equation, whose steepest-descent solution, i.e., the ridge of the wave function, coincides nicely with the classical trajectory. However, there is an ambiguity in defining the arrow of time which leads to two possible interpretations—(i) if there is only one arrow of time, one can infer that the steepest-descent of the wave function follows the classical trajectory throughout: coming from the event horizon and going all the way down to the singularity, while (ii) if there are two different arrows of time in two separate regimes, it can be inferred that the steepest-descent of the wave function comes inwards from the event horizon in one region while it moves outwards from the singularity in the other region, and there exists an annihilation process of these two parts of the wave function inside the horizon. Additionally, adopting the second interpretation could shed light on the information loss paradox: as time goes on, probabilities for histories that include black holes and singularities decay to zero and eventually only trivial geometries dominate.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Multidimensional images and aberrations in STEM

Recent advances in scanning transmission electron microscopy (STEM) have led to increased development of multi-dimensional STEM imaging modalities and novel image reconstruction methods. This interest arises because the main electron lens in a modern transmission electron microscope usually has a diffraction-space information limit that is significantly better than the real-space resolution of the same lens. This state-of-affairs is sometimes shared by other scattering methods in modern physics and contributes to a broader excitement surrounding multidimensional techniques that scan a probe while recording diffraction-space images, such as ptychography and scanning nano-beam diffraction. However, the contrasting resolution in the two spaces raises the question as to what is limiting their effective performance. Here, we examine this paradox by considering the effects of aberrations in both image and diffraction planes, and likewise separate the contributions of pre- and post-sample aberrations. In conclusion, this consideration provides insight into aberration-measurement techniques and might also indicate improvements for super-resolution techniques.

Hoglund, Eric R.↗
DOE OSTI2026

Tokamak Energy’s pre-concept design for a fusion power plant: an overview of ST-E1

Climate change and rapidly rising energy demand, driven in part by artificial intelligence and data-centre growth, create an urgent need for stable, low-carbon, and abundant power. Fusion is a promising long-term solution, yet its commercialisation faces a fundamental paradox in today’s investment environment: pilot plants are essential to de-risk physics, engineering, and operations, but their limited lifetime energy output and high upfront costs make them difficult to finance. This paper presents Tokamak Energy’s response: ST-E1, a pre-concept design for a low-aspect-ratio tokamak power plant engineered specifically to overcome this challenge. ST-E1 is designed from the outset for phased operation—pilot and commercial phases, with an upgrade phase in between—with emphasis on commercial viability, maintainability, nuclear engineering, modularity, and upgradability. A key design principle is the deliberate separation of long-lived assets, such as the magnet cage and vacuum vessel, from replaceable in-vessel systems. This provides an attractive and credible investment approach to generate operational data and de-risk key technologies while preserving most capital-intensive assets for later commercial phases. The architecture supports continuous optimisation toward high net electric power (targeting 800–1000 MW net electric), a normalised capital expenditure of $\$$ 12–14k/kW of net electric power, and high availability (targeting > 80%). A tokamak core with a 5 m major radius, aspect ratio of 2.3, and on-plasma axis toroidal field of 5.25 T was selected to meet these objectives. This paper summarises the ST-E1 design philosophy, principal features, and development methodology. It introduces a Focus Collection of 11 papers detailing the pre-concept design of the entire tokamak and corresponding plant.

ST-E1↗
DOE OSTI2023

Nonperturbative gravity corrections to bulk reconstruction

Abstract We introduce a new algebraic framework for understanding nonperturbative gravitational aspects of bulk reconstruction with a finite or infinite-dimensional boundary Hilbert space. We use relative entropy equivalence between bulk and boundary with an inclusion of nonperturbative gravitational errors, which give rise to approximate recovery. We utilize the privacy/correctability correspondence to prove that the reconstruction wedge, the intersection of all entanglement wedges in pure and mixed states, manifestly satisfies bulk reconstruction. We explicitly demonstrate that local operators in the reconstruction wedge of a given boundary region can be recovered in a state-independent way for arbitrarily large code subspaces, up to nonperturbative errors in G N . We further discuss state-dependent recovery beyond the reconstruction wedge and the use of the twirled Petz map as a universal recovery channel. We discuss our setup in the context of quantum islands and the information paradox.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Semiclassical theory and the Koopman-van Hove equation *

Abstract The phase space Koopman-van Hove (KvH) equation can be derived from the asymptotic semiclassical analysis of partial differential equations. Semiclassical theory yields the Hamilton–Jacobi equation for the complex phase factor and the transport equation for the amplitude. These two equations can be combined to form a nonlinear semiclassical version of the KvH equation in configuration space. There is a natural injection of configuration space solutions into phase space and a natural projection of phase space solutions onto configuration space. Hence, every solution of the configuration space KvH equation satisfies both the semiclassical phase space KvH equation and the Hamilton–Jacobi constraint. For configuration space solutions, this constraint resolves the paradox that there are two different conserved densities in phase space. For integrable systems, the KvH spectrum is the Cartesian product of a classical and a semiclassical spectrum. If the classical spectrum is eliminated, then, with the correct choice of Jeffreys–Wentzel–Kramers–Brillouin (JWKB) matching conditions, the semiclassical spectrum satisfies the Einstein–Brillouin–Keller quantization conditions which include the correction due to the Maslov index. However, semiclassical analysis uses different choices for boundary conditions, continuity requirements, and the domain of definition. For example, use of the complex JWKB method allows for the treatment of tunneling through the complexification of phase space. Finally, although KvH wavefunctions include the possibility of interference effects, interference is not observable when all observables are approximated as local operators on phase space. Observing interference effects requires consideration of nonlocal operations, e.g. through higher orders in the asymptotic theory.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Zap1 is required for Candida glabrata response to fluconazole

ABSTRACT The increasing prevalence of fluconazole-resistant clinical isolates of Candida spp. strongly hinders the widespread use of the drug. To tackle this problem, great efforts have been made to fully understand the fungal response to fluconazole. In this work, we show that the role of Zap1 in Candida glabrata goes beyond regulating yeast adaptation to zinc deficiency. In line with our previous observation that deletion of ZAP1 makes yeast cells more sensitive to fluconazole, we found that the mutant CgΔzap1 accumulates higher levels of the drug, which correlates well with its lower levels of ergosterol. Surprisingly, Zap1 is a negative regulator of the drug efflux transporter gene CDR1 and of its regulator, PDR1. The apparent paradox of drug accumulation in cells where genes encoding transporters relevant for drug extrusion are being overexpressed led us to postulate that their activity could be impaired. In agreement, Zap1-depleted cells present, in addition to decreased ergosterol levels, an altered composition of membrane phospholipids, which together should impact membrane function and impair the detoxification of fluconazole. Overall, our study brings to light Zap1 as an important hub in Candida glabrata response to fluconazole.

Gaspar-Cordeiro, A. (ORCID:0000000202488965)↗
DOE OSTI2021

Impact of PrsA on membrane lipid composition during daptomycin-resistance-mediated β-lactam sensitization in clinical MRSA strains

Abstract Background The cyclic anionic lipopeptide daptomycin is used in the treatment of severe infections caused by Gram-positive pathogens, including MRSA. Daptomycin resistance, although rare, often results in treatment failure. Paradoxically, in MRSA, daptomycin resistance is usually accompanied by a concomitant decrease in β-lactam resistance in what is known as the ‘see-saw effect’. This resensitization is extensively used for the treatment of MRSA infections, by combining daptomycin and a β-lactam antibiotic, such as oxacillin. Objectives We aimed: (i) to investigate the combined effects of daptomycin and oxacillin on the lipid composition of the cellular membrane of both daptomycin-resistant and -susceptible MRSA strains; and (ii) to assess the involvement of the post-translocational protein PrsA, which plays an important role in oxacillin resistance in MRSA, in membrane lipid composition and remodelling during daptomycin resistance/β-lactam sensitization. Results The combination of microbiological and biochemical studies, with fluorescence microscopy using lipid probes, showed that the lipid composition and surface charge of the daptomycin-resistant cells exposed to daptomycin/oxacillin were dependent on antibiotic concentration and directly associated with PrsA, which influenced cardiolipin remodelling/relocation. Conclusions Our findings show that PrsA, in addition to its post-transcriptional role in the maturation of PBP 2a, is a key mediator of cell membrane remodelling connected to the see-saw effect and may have a key role in the resensitization of daptomycin-resistant strains to β-lactams, such as oxacillin.

de Carvalho, Carla C. C. R.↗
DOE OSTI2026

Compartmental Control of UDP-Araf Supply: Golgi Lumen UDP-Arabinopyranose Mutase Depletes Plant Cell Wall Araf Linkages

L-Arabinofuranose (Araf) is a major constituent of plant cell wall polysaccharides. UDP-Araf is generated from UDP-L-arabinopyranose (UDP-Arap) by a UDP-Arap mutase (UAM) on the cytosolic face of the Golgi and then imported into the Golgi lumen for utilization by arabinosyltransferases (AraTs). Yet, a substantial fraction of UDP-Arap is synthesized in the Golgi lumen by the UDP-xylose 4-epimerase (UXE), creating a topological paradox where luminal UDP-Arap must be exported to the cytosol for conversion to UDP-Araf by UAM and then re-imported into the Golgi lumen. To test the functional significance of this compartmentation, we mislocalized Arabidopsis (Arabidopsis thaliana) UAM1 to the Golgi lumen by fusing it to the UXE1 transmembrane domain. The fusion protein was present in the Golgi, and protease-protection assays on microsomes supported its luminal orientation. In wild-type and uam1 plants, Golgi-targeted UAM1 reduced total cell wall Arabinose without consistent changes in other monosaccharides. Linkage analyses showed that this decrease reflects selective loss of Araf residues, whereas Arap remain largely unchanged, consistent with reduced UDP-Araf availability for luminal AraTs. Under salt stress, expression of Golgi-targeted UAM1 in uam1 caused root-growth inhibition and maturation-zone swelling that exogenous L-Ara failed to rescue. These results support a hypothesis that the strong thermodynamic bias of the UAM reaction toward UDP-Arap requires spatial separation of UDP-Arap production from UDP-Araf formation to sustain UDP-Araf flux into Golgi arabinosylation and avoid futile intraluminal back-conversion.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Fluctuations of subsystem entropies at late times

We study the fluctuations of subsystem entropies in closed quantum many-body systems after thermalization. Using a combination of analytics and numerics for both random quantum circuits and Hamiltonian dynamics, we find that the statistics of such entropy fluctuations is drastically different than in the classical setting. For instance, shortly after a system thermalizes, the probability of entropy fluctuations for a subregion is suppressed in the dimension of the Hilbert space of the complementary subregion. This suppression becomes increasingly stringent as a function of time, ultimately depending on the exponential of the Hilbert space dimension, until extremely late times when the amount of suppression saturates. We also use our results to estimate the total number of rare fluctuations at large timescales. We find that the “Boltzmann brain” paradox is largely ameliorated in quantum many-body systems, in contrast with the classical setting.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Accurate machine-learning predictions of coercivity in high-performance permanent magnets

Increased demand for high-performance permanent magnets in the electric vehicle and wind-turbine industries has prompted the search for cost-effective alternatives. Discovering magnetic materials with the desired intrinsic and extrinsic permanent magnet properties presents a significant challenge to researchers because of issues with the global supply of rare-earth elements, material stability, and a low maximum magnetic energy product BH max . While first-principles density functional theory (DFT) predicts materials’ magnetic moments, magnetocrystalline anisotropy constants, and exchange interactions, it cannot compute extrinsic properties such as coercivity (H c ). Although it is possible to calculate H c theoretically with micromagnetic simulations, the predicted value is larger than the experiment by almost an order of magnitude due to the Brown paradox. To circumvent these issues, we employ machine-learning (ML) methods on an extensive database obtained from experiments, DFT calculations, and micromagnetic modeling. The use of a large experimental dataset enables realistic H c predictions for materials such as Ce-doped Nd 2 ⁢Fe 14 ⁢B, comparing favorably against micromagnetically simulated coercivities. Remarkably, our ML model accurately identifies uniaxial magneto-crystalline anisotropy as the primary contributor to H c . With DFT calculations, we predict the Nd-site-dependent magnetic anisotropy behavior in Nd 2 ⁢Fe 14 ⁢B, confirming that Nd 4⁢g sites mainly contribute to uniaxial magnetocrystalline anisotropy, and also calculate the Curie temperature (T c ). Finally, both calculated results are in good agreement with the experiments. The coupled experimental dataset and ML modeling with DFT input predict H c with far greater accuracy and speed than was previously possible using micromagnetic modeling. Further, we reverse engineer the grain-boundary and intergrain exchange coupling with micromagnetic simulations by employing the ML predictions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Interplay between fractional quantum Hall liquid and crystal phases at low filling

The nature of the state at low Landau-level filling factors has been a long-standing puzzle in the field of the fractional quantum Hall effect (FQHE). While theoretical calculations suggest that a crystal is favored at filling factors $\nu$≲1/6, experiments show, at somewhat elevated temperatures, minima in the longitudinal resistance that are associated with fractional quantum Hall effect at $\nu$ 1/7, 2/11, 2/13, 3/19, 1/9, 2/15, and 2/17, which belong to the standard sequences $\nu$ =n/(6n ± 1) and $\nu$=n/(8n ± 1). To address this paradox, we investigate the nature of some of the low-$\nu$ states, specifically $\nu$= 1/7, 2/13, and 1/9, by variational Monte Carlo, density matrix renormalization group, and exact diagonalization methods. We conclude that in the thermodynamic limit, these are likely to be incompressible fractional quantum Hall liquids, albeit with strong short-range crystalline correlations. Finally, this suggests a natural explanation for the experimentally observed behavior and a rich phase diagram that admits, in the low-disorder limit, a multitude of crystal-FQHE liquid transitions as the filling factor is reduced.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Dimensional Crossover of the Integer Quantum Hall Plateau Transition and Disordered Topological Pumping

We study the quantum Hall plateau transition on rectangular tori. As the aspect ratio of the torus is increased, the two-dimensional critical behavior, characterized by a subthermodynamic number of topological states in a vanishing energy window around a critical energy, changes drastically. In the thin-torus limit, the entire spectrum is Anderson localized; however, an extensive number of states retain a Chern number C ≠ 0. In this work, we resolve this apparent paradox by mapping the thin-torus quantum Hall system onto a disordered Thouless pump, where the Chern number corresponds to the winding number of an electron’s path in real space during a pump cycle. We then characterize quantitatively the crossover between the one- and two-dimensional regimes for finite torus thickness, where the average Thouless conductance also shows anomalous scaling.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗