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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 325 records · Page 18
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Stable vacua with realistic phenomenology and cosmology in heterotic M-theory satisfying Swampland conjectures

We recently described a protocol for computing the potential energy in heterotic M-theory for the dilaton, complex structure and Kähler moduli. This included the leading order non-perturbative contributions to the complex structure, gaugino condensation and worldsheet instantons assuming a hidden sector that contains an anomalous U(1) structure group embedded in E8. In this paper, we elucidate, in detail, the mathematical and computational methods required to utilize this protocol. These methods are then applied to a realistic heterotic M-theory model, the B – L MSSM, whose observable sector is consistent with all particle physics requirements. Within this context, it is shown that the dilaton and universal moduli can be completely stabilized at values compatible with every phenomenological and mathematical constraint — as well as with ΛCDM cosmology. We also show that the heterotic M-theory vacua are consistent with all well-supported Swampland conjectures based on considerations of string theory and quantum gravity, and we discuss the implications of dark energy theorems for compactified theories.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2026

3D printed water-stable Cd-doped Cs 4 MnBi 2 Cl 12 /polylactic acid perovskite/polymer composites for high-flux X-ray scintillation

Stable and efficient X-ray scintillators are crucial for medical diagnostics, industrial, and defense applications. However, conventional scintillator technologies face a trade-off between stability, optimal performance, and sustainability. Herein, we introduce 3D-printed Cs 4 MnBi 2 Cl 12 (Pero1) and Cs 4 Cd 0.68 Mn 0.32 Bi 2 Cl 12 (Pero2) perovskite microcrystals embedded within a polylactic acid (PLA) polymer composite as X-ray scintillators, combining efficiency, stability, and sustainability. The orange luminescent perovskite powder phosphors exhibited poor water stability, which was successfully addressed through incorporation into PLA via filament extrusion and fused deposition modeling (FDM) 3D printing. The resulting composite films demonstrated remarkable water stability while maintaining uniform orange emission throughout the polymer matrix, as confirmed by 3D topography scanning and X-ray fluorescence mapping. Structural characterization revealed minimal chemical interaction between the perovskite and PLA matrix, with the composites retaining their crystalline properties. The PLA-Pero2 composite exhibited superior optical properties, with a photoluminescence quantum yield of 47%, nearly 17 times higher than that of PLA-Pero1 (2.8%), attributed to the effective suppression of non-radiative decay pathways through Cd 2+ doping. Under hard X-ray irradiation at synchrotron beamlines, both composites exhibited excellent radioluminescence, with emission peaks at 605 nm, a linear response across a wide X-ray flux range, and remarkable radiation stability, showing less than 3% intensity degradation after 600 seconds of continuous high-dose exposure. The PLA-Pero2 composite achieved a spatial resolution of 5 line pairs per millimeter and a contrast ratio of 0.255. These performance metrics, combined with the polymer's biodegradability and scalability through additive manufacturing, position PLA-based composites as a more sustainable alternative to conventional petroleum-based polymer scintillators for next-generation medical imaging, radiation monitoring, and industrial radiography applications.

3D Printing↗
DOE OSTI2025

Geometric Delocalization in Two Dimensions

We demonstrate the existence of transient two-dimensional surfaces where a random-walking particle escapes to infinity in contrast to localization in standard flat two-dimensional space. We first prove that any rotationally symmetric two-dimensional membrane embedded in flat three-dimensional space cannot be transient. Then we formulate a criterion for the transience of a general asymmetric two-dimensional membrane. We use it to explicitly construct a class of transient two-dimensional manifolds with a nontrivial metric and height function but “zero average curvature,” which we dub “tablecloth manifolds.” The absence of the logarithmic infrared divergence of the Laplace-Beltrami operator in turn implies the absence of weak localization, nonexistence of bound states in shallow potentials, and breakdown of the Mermin-Wagner theorem and Kosterlitz-Thouless transition on the tablecloth manifolds, which may be realizable in both quantum simulators and corrugated two-dimensional materials.

Anderson localization↗
DOE OSTI2021

Intrinsically Honeycomb-Patterned Hydrogenated Graphene

Since the advent of graphene ushered the era of 2D materials, many forms of hydrogenated graphene have been reported, exhibiting diverse properties ranging from a tunable bandgap to ferromagnetic ordering. Patterned hydrogenated graphene with micron-scale patterns has been fabricated by lithographic means. We report successful millimeter-scale synthesis of an intrinsically honeycomb-patterned form of hydrogenated graphene on Ru(0001) by epitaxial growth followed by hydrogenation is reported. Combining scanning tunneling microscopy observations with density-functional-theory (DFT) calculations, it is revealed that an atomic-hydrogen layer intercalates between graphene and Ru(0001). The result is a hydrogen honeycomb structure that serves as a template for the final hydrogenation, which converts the graphene into graphane only over the template, yielding honeycomb-patterned hydrogenated graphene (HPHG). In effect, HPHG is a form of patterned graphane. DFT calculations find that the unhydrogenated graphene regions embedded in the patterned graphane exhibit spin-polarized edge states. This type of growth mechanism provides a new pathway for the fabrication of intrinsically patterned graphene-based materials.

2D material↗
DOE OSTI2023

Magnetic Properties of Tetravalent Pu in the Perovskites BaPuO 3 and SrPuO 3

BaPuO 3 and SrPuO 3 were synthesized, and their structures were refined in the orthorhombic space group Pbnm , a common distortion from the classic $Pm\bar{3}$m over barm cubic perovskite. Magnetic-susceptibility measurements, obtained as a function of temperature over the range of 1.8-320 K, exhibit temperature-dependent behavior, with evidence of long-range magnetic order at temperatures higher than their lanthanide and actinide analogues: BaPuO 3 below 164(1) K and SrPuO 3 below 76(1) K. Effective moments of 1.66(10)μ B for BaPuO 3 and 1.84(8)μ B for SrPuO 3 were obtained by fitting their paramagnetic susceptibilities using the Curie-Weiss law. Further, both are below the free-ion value of 2.68 μ B expected for a Pu 4+ 5 $\mid$ 4 ground level. Ab initio wave function calculations, performed at the relativistic complete active space level including spin-orbit coupling and with an embedded cluster approach that neglects interactions between Pu centers, were used to generate embedded-cluster Pu 4+ magnetic susceptibilities. The calculations agree well with experimental data at higher temperatures, providing evidence that a single-ion representation is sufficient to account for the observed paramagnetic behavior without the need to invoke charge transfer, disproportionation, strong covalent bonding, or other more complex electronic behavior.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

The Penrose limit of the Weyl double copy

We embed the Penrose limit into the Weyl classical double copy. Thereby, we provide a lift of the double copy properties of plane wave spacetimes into black hole geometries and we open a novel avenue towards taking the classical double copy beyond statements about algebraically special backgrounds. In particular, the Penrose limit, viewed as the leading order Fermi coordinate expansion around a null geodesic, complements approaches leveraging asymptotic flatness such as the asymptotic Weyl double copy. Along the way, we show how our embedding of the Penrose limit within the Weyl double copy naturally fixes the functional ambiguity in the double copy for Petrov type N spacetimes. Here, we also highlight the utility of a spinorial approach to the Penrose limit. In particular, we use this spinorial approach to derive a simple analytical expression for arbitrary Penrose limits of four-dimensional, vacuum type D spacetimes.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

On the conformal symmetry of exceptional scalar theories

The DBI and special galileon theories exhibit a conformal symmetry at unphysical values of the spacetime dimension. We find the Lagrangian form of this symmetry. The special conformal transformations are non-linearly realized on the fields, even though conformal symmetry is unbroken. Commuting the conformal transformations with the extended shift symmetries, we find new symmetries, which when taken together with the conformal and shift symmetries close into a larger algebra. For DBI this larger algebra is the conformal algebra of the higher dimensional bulk in the brane embedding view of DBI. For the special galileon it is a real form of the special linear algebra. We also find the Weyl transformations corresponding to the conformal symmetries, as well as the necessary improvement terms to make the theories Weyl invariant, to second order in the coupling in the DBI case and to lowest order in the coupling in the special galileon case.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Perturbative stability of non-Abelian electric field solutions

We consider SU(2) gauge theory with a scalar field in the fundamental representation. The model is known to contain electric field solutions sourced by the scalar field that are distinct from embedded Maxwell electric fields. We examine the perturbative stability of the solution and identify a region of parameter space where the solution is stable. In the regime where the scalar field has a negative mass squared, the solution has two branches, and we identify an instability in one of the branches.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Guided skyrmion motion along pinning array interfaces

We examine ac driven skyrmions interacting with the interface between two different obstacle array structures. We consider drive amplitudes at which skyrmions in a bulk obstacle lattice undergo only localized motion and show that when an obstacle lattice interface is introduced, directed skyrmion transport can occur along the interface. The skyrmions can be guided by a straight interface and can also turn corners to follow the interface. For a square obstacle lattice embedded in a square pinning array with a different obstacle radius, we find that skyrmions can undergo transport in all four primary symmetry directions under the same fixed ac drive. We map where localized or translating motion occurs as a function of the ac driving parameters. Our results suggest a new method for controlling skyrmion motion based on transport along obstacle lattice interfaces.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Polariton Control of Molecular Charge Transfer in Perylene Diimide Semiconductors

We report the modulation of molecular charge transfer in a bay-substituted perylene diimide derivative embedded in a planar distributed Bragg reflector microcavity. Angle-resolved reflectance spectra confirm the formation of upper and lower polaritons with clear Rabi splitting, indicating strong coupling between the cavity mode and molecular excitons. Using broadband transient absorption spectroscopy, we compare the ultrafast dynamics of cavity and non-cavity films. While excited-state absorption and stimulated emission pathways remain largely unchanged, kinetic modeling reveals a moderate increase in the charge transfer rate and yield under strong coupling. This enhancement is attributed to a reduction in the effective driving force via the formation of the lower polariton, placing the system deeper into the Marcus inverted regime. Our results demonstrate a promising non-chemical method leveraging cavity quantum electrodynamics to modulate charge separation processes in molecular semiconductors.

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

Single- and two-particle finite size effects in interacting lattice systems

Simulations of extended quantum systems are typically performed by extrapolating results of a sequence of finite-system-size simulations to the thermodynamic limit. In the quantum Monte Carlo community, twist-averaging was pioneered as an efficient strategy to eliminate one-body finite size effects. In the dynamical mean field community, cluster generalizations of the dynamical mean field theory were formulated to study systems with nonlocal correlations. In this work, we put the twist-averaging and the dynamical cluster approximation variant of the dynamical mean field theory onto equal footing, discuss commonalities and differences, and compare results from both techniques to the standard periodic boundary technique. At the example of Hubbard-type models with local, short-range and Yukawa-like longer range interactions we show that all methods converge to the same limit, but that the convergence speed differs in practice. We show that embedding theories are an effective tool for managing both one-body and two-body finite size effects, in particular if interactions are averaged over twist angles.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Rationally Engineered Vertically Aligned β ‐Ga 2− x W x O 3 Nanocomposites for Self‐Biased Solar‐Blind Ultraviolet Photodetectors with Ultrafast Response

Abstract With the astonishing advancement of present technology and increasing energy consumption, there is an ever‐increasing demand for energy‐efficient multifunctional sensors or transducers based on low‐cost, eco‐friendly material systems. In this context, self‐assembled vertically aligned β ‐Ga 2− x W x O 3 nanocomposite (GWO‐VAN) architecture‐assisted self‐biased solar‐blind UV photodetection on a silicon platform, which is the heart of traditional electronics is presented. Utilizing precisely controlled growth parameters, the formation of W‐enriched vertical β ‐Ga 2− x W x O 3 nanocolumns embedded into the W‐deficient β ‐Ga 2− x W x O 3 matrix is reached. Detailed structural and morphological analyses evidently confirm the presence of β ‐Ga 2− x W x O 3 nanocomposite with a high structural and chemical quality. Furthermore, absorption and photoluminescence spectroscopy explains photo‐absorption dynamics and the recombination through possible donor–acceptor energy states. The proposed GWO‐VAN framework facilitates evenly dispersed nanoregions with asymmetric donor energy state distribution and thus forms build‐in potential at the vertical β ‐Ga 2− x W x O 3 interfaces. As a result, the overall heterostructure evinces photovoltaic nature under the UV irradiation. A responsivity of ≈30 A/W is observed with an ultrafast response time (≈350 µs) under transient triggering conditions. Corresponding detectivity and external quantum efficiency are 7.9 × 10 12 Jones and 1.4 × 10 4 %, respectively. It is believed that, while this is the first report exploiting GWO‐VAN architecture to manifest self‐biased solar‐blind UV photodetection, the implication of the approach is enormous in designing electronics for extreme environment functionality and has immense potential to demonstrate drastic improvement in low‐cost UV photodetector technology.

Das, Debabrata↗
DOE OSTI2026

Fault-tolerant resource comparison of qudit and qubit encodings for diagonal quadratic operators

Finite local Hilbert-space truncations arise naturally in quantum simulations of lattice field theories and motivate qudit encodings, but their fault-tolerant advantage over qubit encodings remains unclear. We compare the non-Clifford cost of implementing quadratic diagonal evolutions, exemplified by 𝑈 = 𝑒$^{−𝑖⁢𝑡⁢𝜙^2_𝑥}$ in a uniform field-amplitude discretization of a real scalar field, using either one logical 𝑑-level qudit or 𝑛 𝑏 = ⌈log 2⁡ 𝑑⌉ logical qubits. We analyze two standard settings: product-formula simulation and linear combination of unitaries (LCU) per block encoding, taking the resource metric to be the number of non-Clifford gates after synthesis into a discrete logical gate set. Because tight synthesis bounds for general single-qudit rotations are not known, we express the qudit constructions in terms of embedded two-level SU⁡(2) rotations and derive explicit finite-𝑑 break-even conditions for their synthesis cost; these serve as compiler targets for when qudit encodings can outperform the qubit baseline. Within the constructive models studied here, product-formula implementations would require an exponentially stronger per-primitive synthesis advantage for qudits to win asymptotically, while in the LCU setting the qubit encoding is asymptotically cheaper in 𝑑. Nevertheless, the finite-𝑑 threshold analysis identifies low-dimensional regions in which qudits can yield meaningful constant-factor savings, particularly for LCU-based implementations. As a secondary analysis of the LCU construction, we use an idealized negligible-overhead qubit-qudit code-switching model to give an absolute 𝑇-count comparison and reinterpret the savings as an allowable per-switch overhead budget.

Godwood, Samuel [Univ. of Liverpool (United Kingdo↗
DOE OSTI2023

An efficient protocol for excited states of large biochromophores

Efficient energy transport in photosynthetic antenna is a long-standing source of inspiration for artificial light harvesting materials. However, characterizing the excited states of the constituent chromophores poses a considerable challenge to mainstream quantum chemical and semiempirical excited state methods due to their size and complexity and the accuracy required to describe small but functionally important changes in their properties. In this paper, we explore an alternative approach to calculating the excited states of large biochromophores, exemplified by a specific method for calculating the Q y transition of bacteriochlorophyll a, which we name Chl-xTB. Using a diagonally dominant approximation to the Casida equation and a bespoke parameterization scheme, Chl-xTB can match time-dependent density functional theory’s accuracy and semiempirical speed for calculating the potential energy surfaces and absorption spectra of chlorophylls. We demonstrate that Chl-xTB (and other prospective realizations of our protocol) can be integrated into multiscale models, including concurrent excitonic and point-charge embedding frameworks, enabling the analysis of biochromophore networks in a native environment. We exploit this capability to probe the low-frequency spectral densities of excitonic energies and interchromophore interactions in the light harvesting antenna protein LH2 (light harvesting complex 2). The impact of low-frequency protein motion on interchromophore coupling and exciton transport has routinely been ignored due to the prohibitive costs of including it in simulations. Our results provide a more rigorous basis for continued use of this approximation by demonstrating that exciton transition energies are unaffected by low-frequency vibrational coupling to exciton interaction energies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Critical Fluorescence of a Transmon at the Schmid Transition

Here, we investigate inelastic microwave photon scattering by a transmon qubit embedded in a high-impedance circuit. The transmon undergoes a charge-localization (Schmid) transition upon the impedance reaching the critical value. Due to the unique transmon level structure, the fluorescence spectrum carries a signature of the transition point. At higher circuit impedance, quasielastic photon scattering may account for the main part of the inelastic scattering cross-section; we find its dependence on the qubit and circuit parameters.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Deeply virtual Compton scattering off the neutron

The three-dimensional structure of nucleons (protons and neutrons) is embedded in so-called generalized parton distributions, which are accessible from deeply virtual Compton scattering. In this process, a high-energy electron is scattered off a nucleon by exchanging a virtual photon. Then, a highly energetic real photon is emitted from one of the quarks inside the nucleon, which carries information on the quark's transverse position and longitudinal momentum. By measuring the cross-section of deeply virtual Compton scattering, Compton form factors related to the generalized parton distributions can be extracted. Here, we report the observation of unpolarized deeply virtual Compton scattering off a deuterium target. From the measured photon-electroproduction cross-sections, we have extracted the cross-section of a quasifree neutron and a coherent deuteron. Due to the approximate isospin symmetry of quantum chromodynamics, we can determine the contributions from the different quark flavours to the helicity-conserved Compton form factors by combining our measurements with previous ones probing the proton's internal structure. These results advance our understanding of the description of the nucleon structure, which is important to solve the proton spin puzzle. The internal structure of the neutron has now been probed by highly energetic photons scattering off it. Combined with previous results for protons, these measurements reveal the contributions of quark flavours to the nucleon structure.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Entropic lens on stabilizer states

The n-qubit stabilizer states are those left invariant by a 2 n -element subset of the Pauli group. The Clifford group is the group of unitaries which take stabilizer states to stabilizer states; a physically motivated generating set, the Hadamard, phase, and controlled-not (cnot) gates which comprise the Clifford gates, impose a graph structure on the set of stabilizers. We explicitly construct these structures, the “reachability graphs,” at n ≤ 5. When we consider only a subset of the Clifford gates, the reachability graphs separate into multiple, often complicated, connected components. Seeking an understanding of the entropic structure of the stabilizer states, which is ultimately built up by cnot gate applications on two qubits, we are motivated to consider the restricted subgraphs built from the Hadamard and cnot gates acting on only two of the n qubits. We show how the two subgraphs already present at two qubits are embedded into more complicated subgraphs at three and four qubits. We argue that no additional types of subgraph appear beyond four qubits, but that the entropic structures within the subgraphs can grow progressively more complicated as the qubit number increases. Starting at four qubits, some of the stabilizer states have entropy vectors which are not allowed by holographic entropy inequalities. Here, we comment on the nature of the transition between holographic and nonholographic states within the stabilizer reachability graphs.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Characterizing the Mechanisms of Ca and Mg Carbonate Ion-Pair Formation with Multi-Level Molecular Dynamics/Quantum Mechanics Simulations

The carbonate minerals of Ca and Mg are abundant throughout the lithosphere and have recently garnered significant research interest as possible long-term carbon sinks in the sequestration of atmospheric carbon dioxide. Nonetheless, an understanding of the atomic-level processes comprising their mineralization remains limited. Furthermore, we characterize and contrast the mechanisms of contact ion-pair formation in aqueous Ca and Mg carbonate systems, which represents the most fundamental step leading to the formation of their mineral solids. Utilizing multilevel embedded correlated wavefunction-based ab initio molecular dynamics/quantum mechanics simulations, we characterize not only the dynamics of these processes but also factors arising from the electronic structure of the involved species, revealing further details of the fundamentally different mechanisms for the interconversion between the contact ion-pairs and solvent-shared ion-pairs of Ca versus Mg carbonate.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗