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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 1,387 records · Page 77
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Deciphering complex features in STM images of O adatoms on Ag(110)

Recently it was demonstrated that atomic oxygen can cause the extraction of substrate atoms off metal surfaces thus generating chemically different active sites. For Ag(110) this process occurs when O 2 is dosed at 175 K leading, at low coverage, to the formation of single Ag vacancies. Vacancy creation proceeds thereby via the formation of O-Ag-O complexes, which involve a local reconstruction of the surface and ignite the disruption of the Ag substrate. In this paper, we report on the details of such processes and on the isolated structures formed by the O adatoms in the limit of very low coverage. Specifically, we employ scanning tunneling microscopy and density functional theory to unravel the complex structures of O/Ag(110) which are transiently present under specific reaction conditions. A variety of features such as isolated gray dots, sombreros, shallow gray and white structures oriented along [001] and [1$\bar{1}$0], gray stripes, and lozenges were identified and assigned to O adatoms in different configurations. The zigzag chains interact strongly with the STM tip and are easily disrupted, giving rise to highly mobile, sombrero-shaped, isolated O adatoms also far away from the scanned area, i.e., from the current injection spot. Around 200 K, not only Ag vacancies, which are mobile with anisotropic migration, can merge together into rather complex features, but also the mobile Ag atoms are trapped by O adatoms, thus facilitating the formation of an oxygen-decorated Ag chain along [001] which ultimately induces the well-known added-row reconstruction.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Diffusion of self-propelled particles in complex media

The diffusion of active microscopic organisms in complex environments plays an important role in a wide range of biological phenomena from cell colony growth to single organism transport. Here, we investigate theoretically and computationally the diffusion of a self-propelled particle (the organism) embedded in a complex medium composed of a collection of nonmotile solid particles that mimic soil or other cells. Under such conditions we find that the rotational relaxation time of the swimming direction depends on the swimming velocity and is drastically reduced compared to a pure Newtonian fluid. This leads to a dramatic increase (of several orders of magnitude) in the effective rotational diffusion coefficient of the self-propelled particles, which can lead to “self-trapping” of the active particles in such complex media. An analytical model is put forward that quantitatively captures the computational results. Our work sheds light on the role that the environment plays in the behavior of active systems and can be generalized in a straightforward fashion to understand other synthetic and biological active systems in heterogenous environments.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Intrinsic and complex defect engineering of quasi-one-dimensional ribbons Sb 2 S 3 for photovoltaics performance

Sb 2 S 3 has attracted great attention recently as a prospective solar cell absorber material. In this work, intrinsic defects, dopants, and their complexes in Sb 2 S 3 are systematically investigated by using hybrid functional theory. V Sb and V S are dominant native defects and pin the Fermi level near the midgap, which is consistent with the high resistivity observed experimentally. Both V Sb and V S introduce deep levels inside the band gap, which can trap free carriers. Our calculated deep transition levels of V Sb and Sb S are consistent well with the results of the deep-level transient spectroscopy measurement. We further study dopants (including Cu, Ti, Zn, Br, and Cl) in Sb 2 S 3 and find that Zn and Br/Cl are shallow acceptors and donors, respectively, which may be used to control the carrier and trap densities in Sb 2 S 3 . In addition, the defect complexes, i.e., Cu(Zn) Sb +V S and Cl(Br) S +V Sb are also investigated. The interaction between the donor and acceptor defects makes the defect levels of complexes shallower and less detrimental to carrier transport.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Two transitions in complex eigenvalue statistics: Hermiticity and integrability breaking

Open quantum systems have complex energy eigenvalues which are expected to follow non-Hermitian random matrix statistics, when chaotic, or two-dimensional (2d) Poisson statistics, when integrable. We investigate the spectral properties of a many-body quantum spin chain, i.e., the Hermitian Heisenberg model with imaginary disorder. Its rich complex eigenvalue statistics is found to separately break both Hermiticity and integrability at different scales of the disorder strength. With no disorder, the system is integrable and Hermitian, with spectral statistics corresponding to the 1d Poisson point process. At very small disorder, we find a transition from 1d Poisson statistics to an effective D -dimensional Poisson point process, showing Hermiticity breaking. At intermediate disorder, we find integrability breaking, as inferred from the statistics matching that of non-Hermitian complex symmetric random matrices in class AI † . For large disorder, as the spins align, we recover the expected integrability (now in the non-Hermitian setup), indicated by 2d Poisson statistics. These conclusions are based on fitting the spin-chain data of numerically generated nearest- and next-to-nearest-neighbor spacing distributions to an effective 2d Coulomb gas description at inverse temperature β . We confirm that such an effective description of random matrices also applies in classes AI † and AII † up to next-to-nearest-neighbor spacings. Published by the American Physical Society 2025

Akemann, Gernot (ORCID:0000000217104258)↗
DOE OSTI2024

Glassy Word Problems: Ultraslow Relaxation, Hilbert Space Jamming, and Computational Complexity

We introduce a family of local models of dynamics based on “word problems” from computer science and group theory, for which we can place rigorous lower bounds on relaxation timescales. These models can be regarded either as random circuit or local Hamiltonian dynamics and include many familiar examples of constrained dynamics as special cases. The configuration space of these models splits into dynamically disconnected sectors, and for initial states to relax, they must “work out” the other states in the sector to which they belong. When this problem has a high time complexity, relaxation is slow. In some of the cases we study, this problem also has high space complexity. When the space complexity is larger than the system size, an unconventional type of jamming transition can occur, whereby a system of a fixed size is not ergodic but can be made ergodic by appending a large reservoir of sites in a trivial product state. This finding manifests itself in a new type of Hilbert space fragmentation that we call fragile fragmentation. We present explicit examples where slow relaxation and jamming strongly modify the hydrodynamics of conserved densities. In one example, density modulations of wave vector q exhibit almost no relaxation until times O ( exp ( 1 / q ) ) , at which point they abruptly collapse. We also comment on extensions of our results to higher dimensions. Published by the American Physical Society 2024

Physics↗
DOE OSTI2025

Defect Complexes in CrSBr Revealed Through Electron Microscopy and Deep Learning

Atomic defects underpin the properties of van der Waals materials, and their understanding is essential for advancing quantum and energy technologies. Scanning transmission electron microscopy is a powerful tool for defect identification in atomically thin materials, and extending it to multilayer and beam-sensitive materials would accelerate their exploration. Here, we establish a comprehensive defect library in a bilayer of the magnetic quasi-1D semiconductor CrSBr by combining atomic-resolution imaging, deep learning, and calculations. We apply a custom-developed machine learning work flow to detect, classify, and average point vacancy defects. This classification enables us to uncover several distinct Cr interstitial defect complexes, combined Cr and Br vacancy defect complexes, and lines of vacancy defects that extend over many unit cells. We show that their occurrence is in agreement with our computed structures and binding energy densities, reflecting the intriguing layer interlocked crystal structure of CrSBr. Our ab initio calculations show that the interstitial defect complexes give rise to highly localized electronic states. These states are of particular interest due to the reduced electronic dimensionality and magnetic properties of CrSBr and are, furthermore, predicted to be optically active. Our results broaden the scope of defect studies in challenging materials and reveal new defect types in bilayer CrSBr that can be extrapolated to the bulk and to over 20 materials belonging to the same FeOCl structural family.

deep learning↗
DOE OSTI2025

Sparsity dependence of Krylov state complexity in the SYK model

We study the Krylov state complexity of the Sachdev-Ye-Kitaev (SYK) model for 𝑁 ≤28 Majorana fermions with 𝑞-body fermion interaction with 𝑞 =4, 6, 8 for a range of sparse parameter 𝑘 that controls the number of remaining terms in the original SYK model after sparsification. The critical value of 𝑘 below which the model ceases to be holographic, denoted 𝑘 𝑐 , has been subject of several recent investigations. Using Krylov complexity as a probe, we find that the peak value of complexity does not change as we increase 𝑘 beyond 𝑘 ≥ 𝑘 min at large temperatures. We argue that this behavior is related to the change in the holographic nature of the Hamiltonian in the sparse SYK-type models such that the model is holographic for all 𝑘 ≥ 𝑘 min ≈ 𝑘 𝑐 . Our results provide a novel way to determine 𝑘 𝑐 in SYK-type models.

gauge-gravity dualitites↗
DOE OSTI2018

The crystal structure of Proteus vulgaris tryptophan indole-lyase complexed with oxindolyl- L -alanine: implications for the reaction mechanism

Tryptophan indole-lyase (TIL) is a bacterial enzyme which catalyzes the reversible formation of indole and ammonium pyruvate from L-tryptophan. Oxindolyl-L-alanine (OIA) is an inhibitor of TIL, with a K i value of about 5 µ M . The crystal structure of the complex of Proteus vulgaris TIL with OIA has now been determined at 2.1 Å resolution. The ligand forms a closed quinonoid complex with the pyridoxal 5'-phosphate (PLP) cofactor. The small domain rotates about 10° to close the active site, bringing His458 into position to donate a hydrogen bond to Asp133, which also accepts a hydrogen bond from the heterocyclic NH of the inhibitor. This brings Phe37 and Phe459 into van der Waals contact with the aromatic ring of OIA. Mutation of the homologous Phe464 in Escherichia coli TIL to Ala results in a 500-fold decrease in k cat / K m for L-tryptophan, with less effect on the reaction of other nonphysiological β-elimination substrates. Stopped-flow kinetic experiments of F464A TIL show that the mutation has no effect on the formation of quinonoid intermediates. An aminoacrylate intermediate is observed in the reaction of F464A TIL with S -ethyl-L-cysteine and benzimidazole. A model of the L-tryptophan quinonoid complex with PLP in the active site of P. vulgaris TIL shows that there would be a severe clash of Phe459 (~1.5 Å apart) and Phe37 (~2 Å apart) with the benzene ring of the substrate. It is proposed that this creates distortion of the substrate aromatic ring out of plane and moves the substrate upwards on the reaction coordinate towards the transition state, thus reducing the activation energy and accelerating the enzymatic reaction.

Phillips, Robert S.↗
DOE OSTI2022

Deep Learning-Assisted Real-Time Forward Modeling of Electromagnetic Logging in Complex Formations

Higher dimensional (i.e., 2-D and 3-D) modeling is indispensable to correctly evaluate the responses of electromagnetic logging tools in complex formation environments. However, limited by the high computational cost of rigorous modeling such as finite difference method and the finite element method, the real-time applications in the well logging industry primarily rely on the 1-D forward solver, which would result in erroneous formation evaluation for complex scenarios. As a result, aiming at realizing fast modeling for electromagnetic logging tools in complex formations, this paper proposes a general framework assisted by deep neural networks (DNNs). The framework consists of three modules: earth model classification, parameter extraction, and surrogate construction. Separate DNNs are trained and tested for different modules. The accuracy and efficiency of the DNN assisted fast modeling are validated by several experiments. Here, this study finds that the fast modeling assisted by DNNs is able to calculate the tool responses and reconstruct the subsurface formations in real-time.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

Optimum Full Information, Unlimited Complexity, Invariant and Minimax Clock Skew and Offset Estimators for IEEE 1588

This paper presents the problem of clock skew and offset estimation for the IEEE 1588 precision time protocol. Built on the classical two-way message exchange scheme, IEEE 1588 is a prominent synchronization protocol for packet switched networks. Because of the presence of random queuing delays in a packet switched network, the joint recovery of clock skew and offset from the received packet timestamps can be viewed as a statistical estimation problem. Recently, assuming perfect clock skew information, minimax optimum clock offset estimators were developed for IEEE 1588. Building on this work, we first develop joint optimum invariant clock skew and offset estimators for IEEE 1588 for known queuing delay statistics and unlimited computational complexity. We then show the developed estimators are minimax optimum, i.e., these estimators minimize the maximum skew normalized mean square estimation error over all possible values of the unknown parameters. Minimax optimum estimators that utilize information from past timestamps to improve accuracy are also introduced. The developed optimum estimators provide useful fundamental limits for evaluating the performance of clock skew and offset estimation schemes. These performance limits can aid system designers to develop algorithms with the desired computational complexity that achieve performance close to the performance of the optimum estimators. If a designer finds an approach with a complexity they find acceptable and which provides performance close to the optimum performance, they can use it and know they have near optimum performance. This is precisely the approach used in communications when comparing to capacity.

Cellular networks↗
DOE OSTI2018

Microwave sintering of complex shapes: From multiphysics simulation to improvements of process scalability

The microwave sintering homogeneity of large and complex shape specimens is analyzed. A new approach enabling the fabrication of complex shapes ceramics via 3D printing and microwave sintering is presented. The use of a dental microwave cavity is shown to enable a substantial level of densification of complex shape components while restricting the grain growth. The homogeneity of the processed samples during microwave sintering is studied by an electromagnetic-thermal-mechanical simulation. The realistic densification behavior, that phenomenologically takes into account the microwave effect, is included in the modeling framework. We observe that the simulation indicates the sharp correlation between the microwave field distribution in the cavity, the temperature profile, and the specimen's shape distortion.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Plant terpene specialized metabolism: complex networks or simple linear pathways?

From the perspectives of pathway evolution, discovery and engineering of plant specialized metabolism, the nature of the biosynthetic routes represents a critical aspect. Classical models depict biosynthesis typically from an end-point angle and as linear, for example, connecting central and specialized metabolism. As the number of functionally elucidated routes increased, the enzymatic foundation of complex plant chemistries became increasingly well understood. The perception of linear pathway models has been severely challenged. With a focus on plant terpenoid specialized metabolism, we review here illustrative examples supporting that plants have evolved complex networks driving chemical diversification. The completion of several diterpene, sesquiterpene and monoterpene routes shows complex formation of scaffolds and their subsequent functionalization. These networks show that branch points, including multiple sub-routes, mean that metabolic grids are the rule rather than the exception. This concept presents significant implications for biotechnological production.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2023

Bayesian, Multifidelity Operator Learning for Complex Engineering Systems–A Position Paper

Abstract Deep learning has significantly improved the state-of-the-art in computer vision and natural language processing, and holds great potential to design effective tools for predicting and simulating complex engineering systems. In particular, scientific machine learning seeks to apply the power of deep learning to scientific and engineering tasks, with operator learning (OL) emerging as a particularly effective tool. OL can approximate nonlinear operators arising in complex engineering systems, making it useful for simulating, designing, and controlling those systems. In this position paper, we provide a comprehensive overview of OL, including its potential applications to complex engineering domains. We cover three variations of OL approaches: deterministic OL for modeling nonautonomous systems, OL with uncertainty quantification (UQ) capabilities, and multifidelity OL. For each variation, we discuss drawbacks and potential applications to engineering, in addition to providing a detailed explanation. We also highlight how multifidelity OL approaches with UQ capabilities can be used to design, optimize, and control engineering systems. Finally, we outline some potential challenges for OL within the engineering domain.

Computer Science↗
DOE OSTI2020

Proven Technologies for the Solidification of Complex Liquid Radioactive Waste (LRW): Global Case Studies of Applications and Disposal Options - 20424

Legacy radioactive waste streams from the Cold War still exist and newly generated waste streams from nuclear power plants and research institutes go untreated and expose environmental hazards at many nuclear sites. The nature of the waste is diverse, depending upon the source or the process from which it originated. The most problematic waste streams include complex liquids such as organic (tri-butyl-phosphate TBP) solutions contaminated with Pu and U isotopes, mixed sludge types, high acid radioactive waste, H-3 contaminated organic and aqueous streams, etc. Technological, environmental and economic challenges exist for the treatment and disposal of such waste streams. A proven technology that has been applied to LRW on a global basis provides one option as a low-cost solution to legacy streams and small volume, highly complex LRW frequently found during decommissioning at nuclear power plants and weapons sites. The engineered polymer technology from Nochar, USA, is capable of solidifying standard and highly complex LLW and ILW waste streams for interim or final storage, or for incineration. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2023

High phase resolution: Probing interactions in complex interfaces with sum frequency generation

An often-quoted statement attributed to Wolfgang Pauli is that God made the bulk, but the surface was invented by the devil. Although humorous, the statement really reflects frustration in developing a detailed picture of a surface. In the last several decades, that frustration has begun to abate with numerous techniques providing clues to interactions and reactions at surfaces. Often these techniques require considerable prior knowledge. Complex mixtures on irregular or soft surfaces—complex interfaces—thus represent the last frontier. Two optical techniques: sum frequency generation (SFG) and second harmonic generation (SHG) are beginning to lift the veil on complex interfaces. Of these techniques, SFG with one excitation in the infrared has the potential to provide exquisite molecular- and moiety-specific vibrational data. This Perspective is intended both to aid newcomers in gaining traction in this field and to demonstrate the impact of high-phase resolution. It starts with a basic description of light-induced surface polarization that is at the heart of SFG. The sum frequency is generated when the input fields are sufficiently intense that the interaction is nonlinear. This nonlinearity represents a challenge for disentangling data to reveal the molecular-level picture. Three, high-phase-resolution methods that reveal interactions at the surface are described.

Biophysics↗
DOE OSTI2023

Structural basis for ATG9A recruitment to the ULK1 complex in mitophagy initiation

The assembly of the autophagy initiation machinery nucleates autophagosome biogenesis, including in the PINK1- and Parkin-dependent mitophagy pathway implicated in Parkinson’s disease. The structural interaction between the sole transmembrane autophagy protein, autophagy-related protein 9A (ATG9A), and components of the Unc-51–like autophagy activating kinase (ULK1) complex is one of the major missing links needed to complete a structural map of autophagy initiation. We determined the 2.4-Å x-ray crystallographic structure of the ternary structure of ATG9A carboxyl-terminal tail bound to the ATG13:ATG101 Hop1/Rev7/Mad2 (HORMA) dimer, which is part of the ULK1 complex. We term the interacting portion of the extreme carboxyl-terminal part of the ATG9A tail the “HORMA dimer–interacting region” (HDIR). This structure shows that the HDIR binds to the HORMA domain of ATG101 by β sheet complementation such that the ATG9A tail resides in a deep cleft at the ATG13:ATG101 interface. Disruption of this complex in cells impairs damage-induced PINK1/Parkin mitophagy mediated by the cargo receptor NDP52.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Advances in heavy alkaline earth chemistry provide insight into complexation of weakly polarizing Ra 2+ , Ba 2+ , and Sr 2+ cations

Numerous technologies—with catalytic, therapeutic, and diagnostic applications—would benefit from improved chelation strategies for heavy alkaline earth elements: Ra 2+ , Ba 2+ , and Sr 2+ . Unfortunately, chelating these metals is challenging because of their large size and weak polarizing power. We found 18-crown-6-tetracarboxylic acid (H 4 COCO) bound Ra 2+ , Ba 2+ , and Sr 2+ to form M(H x COCO) x–2 . Upon isolating radioactive 223 Ra from its parent radionuclides ( 227 Ac and 227 Th), 223 Ra 2+ reacted with the fully deprotonated COCO 4- chelator to generate Ra(COCO) 2- (aq) (log K Ra(COCO)2- = 5.97 ± 0.01), a rare example of a molecular radium complex. Comparative analyses with Sr 2+ and Ba 2+ congeners informed on what attributes engendered success in heavy alkaline earth complexation. Chelators with high negative charge [-4 for Ra(COCO) 2- (aq) ] and many donor atoms [≥11 in Ra(COCO) 2- (aq) ] provided a framework for stable complex formation. These conditions achieved steric saturation and overcame the weak polarization powers associated with these large dicationic metals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Full complex amplitude control of second-harmonic generation via electrically tunable intersubband polaritonic metasurfaces

Nonlinear intersubband polaritonic metasurfaces based on coupling of the intersubband nonlinear optical response of quantum-engineered semiconductor heterostructures and electromagnetic modes of nanoresonators provide efficient frequency mixing with moderate pump intensities. The resonant nonlinear optical response, represented as a complex function, can be modulated via Stark tuning of intersubband transition energies under applied voltages. However, achieving full complex amplitude control (both phase and magnitude) remains challenging. In this work, we present and experimentally validate electrically tunable nonlinear intersubband polaritonic metasurfaces that achieve complete complex amplitude control for second-harmonic generation (SHG). Through a design featuring two in-plane flipped meta-atoms per unit cell, we achieve complete electrical control of both the amplitude and phase of the metasurface second-order nonlinear susceptibility, with a tuning range of 0 to 30 nm V −1 for the magnitude and 0-2π for the phase of the nonlinear optical response. Using these properties, we achieve complete on-off SHG modulation and beam diffraction tuning through electrically controlled amplitude and phase gratings.

Science & Technology - Other Topics↗