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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 OSTI2023

QCD running couplings and effective charges

Here we discuss our present knowledge of $\alpha_s$, the fundamental running coupling or effective charge of Quantum Chromodynamics (QCD). A precise understanding of the running of $\alpha_s(Q^2) $ at high momentum transfer, $Q$, is necessary for any perturbative QCD calculation. Equally important, the behavior of $\alpha_s$} at low $Q^2$ in the nonperturbative QCD domain is critical for understanding strong interaction phenomena, including the emergence of mass and quark confinement. The behavior of $\alpha_s(Q^2)$ at all momentum transfers also provides a connection between perturbative and nonperturbative QCD phenomena, such as hadron spectroscopy and dynamics. We first sketch the origin of the QCD coupling, the reason why its magnitude depends on the scale at which hadronic phenomena are probed, and the resulting consequences for QCD phenomenology. We then summarize latest measurements in both the perturbative and nonperturbative domains. New theory developments include the derivation of the universal nonperturbative behavior of $\alpha_s(Q^2)$ from both the Dyson-Schwinger equations and light-front holography. We also describe theory advances for the calculation of gluon and quark Schwinger functions in the nonperturbative domain and the relation of these quantities to $\alpha_s$. We conclude by highlighting how the nonperturbative knowledge of $\alpha_s$ is now providing a parameter-free determination of hadron spectroscopy and structure, a central and long-sought goal of QCD studies.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Unsteady aerodynamics of large-scale floating offshore wind turbines in surge motion

Unsteady aerodynamic loads significantly influence the design and wake flow field of floating offshore wind turbines, especially due to wave- or vibration-induced tower top motions triggering various unsteady phenomena. Recent studies show that increasing turbine sizes amplify unsteady aerodynamic effects, as their impact typically grows with rotor diameter. This work combines recent findings from experiments and simulations on model-scale FOWT aerodynamics with new numerical analyses of large-scale rotors, providing a comprehensive understanding of unsteady phenomena occurrence and impact. Numerical analyses of the IEA 15-MW and 22-MW rotors undergoing surge motions characterise the combined influence of motion-induced unsteady phenomena on rotor thrust. Results indicate that unsteady effects can reduce thrust force variations by up to 40% at realistic surge periods. These findings contrast with prior model-scale rotor investigations, attributed to the specialised design of the model rotors. Comparisons between numerical methods - the dynamic blade element momentum method in OpenFAST and free vortex wake modules in panMARE and OpenFAST - reveal persistent differences in thrust predictions under both idealised and realistic conditions. This highlights that classical blade element momentum approaches require enhancement to accurately capture unsteady loads on large-scale floating offshore wind turbines at low wind speeds.

16 TIDAL AND WAVE POWER↗
DOE OSTI2023

Stabilizing a strongly nonlinear structure through shaker dynamics in fixed frequency voltage control tests

Bifurcations are commonly encountered during force controlled swept and stepped sine testing of nonlinear structures, which generally leads to the so-called jump-down or jump-up phenomena between stable solutions. There are various experimental closed-loop control algorithms, such as control-based continuation and phase-locked loop, to stabilize dynamical systems through these bifurcations, but they generally rely on specialized control algorithms that are not readily available with many commercial data acquisition software packages. A recent method was developed to experimentally apply sequential continuation using the shaker voltage that can be readily deployed using commercially available software. By utilizing the stabilizing effects of electrodynamic shakers and the force dropout phenomena in fixed frequency voltage control sine tests, this approach has been demonstrated to stabilize the unstable branch of a nonlinear system with three branches, allowing for three multivalued solutions to be identified within a specific frequency bandwidth near resonance. Recent testing on a strongly nonlinear system with vibro-impact nonlinearity has revealed jumping behavior when performing sequential continuation along the voltage parameter, like the jump phenomena seen during more traditional force controlled swept and stepped sine testing. Here, this paper investigates the stabilizing effects of an electrodynamic shaker on strongly nonlinear structures in fixed frequency voltage control tests using both numerical and experimental methods. The harmonic balance method is applied to the coupled shaker-structure system with an electromechanical model to simulate the fixed voltage control tests and predict the stabilization for different parameters of the model. The simulated results are leveraged to inform the design of a set of experiments to demonstrate the stabilization characteristics on a fixture-pylon assembly with a vibro-impact nonlinearity. Through numerical simulation and experimental testing on two different strongly nonlinear systems, the various parameters that influence the stability of the coupled shaker-structure are revealed to better understand the performance of fixed frequency voltage control tests.

42 ENGINEERING↗
DOE OSTI2020

Numerical methods for nonlocal and fractional models

Partial differential equations (PDEs) are used with huge success to model phenomena across all scientific and engineering disciplines. However, across an equally wide swath, there exist situations in which PDEs fail to adequately model observed phenomena, or are not the best available model for that purpose. On the other hand, in many situations, nonlocal models that account for interaction occurring at a distance have been shown to more faithfully and effectively model observed phenomena that involve possible singularities and other anomalies. Here, we consider a generic nonlocal model, beginning with a short review of its definition, the properties of its solution, its mathematical analysis and of specific concrete examples. We then provide extensive discussions about numerical methods, including finite element, finite difference and spectral methods, for determining approximate solutions of the nonlocal models considered. In that discussion, we pay particular attention to a special class of nonlocal models that are the most widely studied in the literature, namely those involving fractional derivatives. The article ends with brief considerations of several modelling and algorithmic extensions, which serve to show the wide applicability of nonlocal modelling.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Coherence in Chemistry: Foundations and Frontiers

Coherence refers to correlations in waves. Because matter has a wave-particle nature, it is unsurprising that coherence has deep connections with the most contemporary issues in chemistry research (e.g., energy harvesting, femtosecond spectroscopy, molecular qubits and more). But what does the word "coherence" really mean in the context of molecules and other quantum systems? We provide a review of key concepts, definitions, and methodologies, surrounding coherence phenomena in chemistry, and we describe how the terms "coherence" and "quantum coherence" refer to many different phenomena in chemistry. Moreover, we show how these notions are related to the concept of an interference pattern. Coherence phenomena are indeed complex, and ambiguous definitions may spawn confusion. By describing the many definitions and contexts for coherence in the molecular sciences, we aim to enhance understanding and communication in this broad and active area of chemistry.

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

Exploring Responses of Contact Kelvin Probe Force Microscopy in Triple-Cation Double-Halide Perovskites

Hybrid organic–inorganic perovskite (HOIP) solar cells have undergone unprecedentedly rapid improvement in power conversion efficiencies during the last decade, but controversy remains regarding the role of local phenomena and heterogeneity in grain by grain. These challenges in turn necessitate understanding the fundamental mechanisms operating at individual grains and exploring how these mechanisms give rise to the collective behaviors of the films. Although numerous efforts have targeted local phenomena in these materials using classical scanning probe microscopy modalities, the measurements remain difficult to interpret due to intrinsic coupling between possible ferroelectric, ion migration, bulk and surface electrochemical phenomena, and the effects of light on these behaviors. Here, we explore the electromechanical responses in (Cs 0.05 FA 0.85 MA 0.15 )Pb(I 0.85 Br 0.15 ) 3 perovskite thin film in the dark and under illumination using band excitation-piezoresponse force microscopy (BE-PFM). To identify and separate ferroic, electrostatic, and electrochemical responses, we utilize contact-Kelvin probe force microscopy (cKPFM). The cKPFM responses show weak variability with morphological features in the dark, while such variability significantly increases under illumination. Deconvolution of the cKPFM responses via principal component analysis (PCA) shows heterogeneity in grain to grain possibly due to variation in migration and segregation of halide ions in mixed perovskites at specific grains. Further, we propose an electrostatic mechanism based on the physics of semiconductors, which can directly link the observed cKPFM behaviors with the ionic and electronic density of states (DOS) and their time dynamics. Here, these findings suggest that cKPFM is a powerful probe of local ionic behaviors on the nanoscale, both in HOIPs and other materials.

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

Bulk Anion Recognition Kinetically Holds Back Interfacial Adsorption

The competition between bulk and interfacial phenomena underlies many key processes in complex chemical phenomena and transport. While competitive processes are often framed in a thermodynamic context, opportunities to leverage transient species found away from equilibrium can provide a kinetic handle to achieve unconventional reaction outcomes. In this work, we outfit an iminoguanidinium headgroup capable of selective SO 4 2– complexation with alkyl tails of varying complexity to probe competitive bulk and interfacial reaction pathways and tune kinetic pathways for selective chemical separations. Using sum frequency generation (SFG) vibrational spectroscopy we unexpectedly find that adsorption of ligands to the air–aqueous interface was dramatically slowed down for species with increasingly hydrophobic tails. Underlying this phenomenon, we show that the formation of bulk colloidal species with differing propensities for SO 4 2– inhibited surface adsorption via a kinetic bottleneck in the exchange of molecular extractants with colloidal aggregates. This kinetic effect could open up avenues to access unconventional selectivity via complexation of strongly coordinating species in the bulk phase, allowing for more weakly coordinating species to transport via interfacial mechanisms. Furthermore, this work broadly probes nonequilibrium phenomena in chemical separations that arise through unexpected interfacial events that are neglected in traditional equilibrium descriptions.

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

Lithography-Defined Semiconductor Moirés with Anomalous In-Gap Quantum Hall States

Quantum materials and phenomena have attracted great interest for their potential applications in next-generation microelectronics and quantum-information technologies. In one especially interesting class of quantum materials, moiré superlattices (MSLs) formed by twisted bilayers of 2D materials, a wide range of novel phenomena are observed. However, there exist daunting challenges such as reproducibility and scalability of utilizing 2D MSLs for microelectronics and quantum technologies due to their exfoliate-tear-stack method. Here, we propose lithography-defined semiconductor MSLs, in which three fundamental parameters electron−electron interaction, spin−orbit coupling, and band topology are designable. We experimentally investigate quantum-transport properties in a moiré specimen made in an InAs quantum well. Strong anomalous in-gap states are observed within the same integer quantum Hall state. Our work opens up new horizons for studying 2D quantum-materials phenomena in semiconductors featuring superior industry-level quality and state-of-the-art technologies, and they may potentially enable new quantum-information and microelectronics technologies.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Predicting Outcomes of Nanoparticle Attachment by Connecting Atomistic, Interfacial, Particle, and Aggregate Scales

Predicting nanoparticle aggregation and attachment phenomena requires a rigorous understanding of the interplay among crystal structure, particle morphology, surface chemistry, solution conditions, and interparticle forces, yet no comprehensive picture exists. We used an integrated suite of experimental, theoretical, and simulation methods to resolve the effect of solution pH on the aggregation of boehmite nanoplatelets, a case study with important implications for the environmental management of legacy nuclear waste. Real-time observations showed that the particles attach preferentially along the (010) planes at pH 8.5 and the (101) planes at pH 11. To rationalize these results, we established the connection between key physicochemical phenomena across the relevant length scales. Starting from molecular-scale simulations of surface hydroxyl reactivity, we developed an interfacial-scale model of the corresponding electrostatic potentials, with subsequent particle-scale calculations of the resulting driving forces allowing successful prediction of the attachment modes. Finally, we scaled these phenomena to understand the collective structure at the aggregate-scale . Here, our results indicate that facet-specific differences in surface chemistry produce heterogeneous surface charge distributions that are coupled to particle anisotropy and shape-dependent hydrodynamic forces, to play a key role in controlling aggregation behavior.

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

Electronically Coupled 2D Polymer/MoS 2 Heterostructures

Emergent quantum phenomena in electronically coupled two-dimensional heterostructures are central to next-generation optical, electronic, and quantum information applications. Tailoring electronic band gaps in coupled heterostructures would permit control of such phenomena and is the subject of significant research interest. Two-dimensional polymers (2DPs) offer a compelling route to tailored band structures through the selection of molecular constituents. However, despite the promise of synthetic flexibility and electronic design, fabrication of 2DPs that form electronically coupled 2D heterostructures remains an outstanding challenge. Here, we report the rational design and optimized synthesis of electronically coupled semiconducting 2DP/2D transition metal dichalcogenide van der Waals heterostructures, demonstrate direct exfoliation of the highly crystalline and oriented 2DP films down to a few nanometers, and present the first thickness-dependent study of 2DP/MoS 2 heterostructures. In this work, control over the 2DP layers reveals enhancement of the 2DP photoluminescence by two orders of magnitude in ultrathin sheets and an unexpected thickness-dependent modulation of the ultrafast excited state dynamics in the 2DP/MoS 2 heterostructure. These results provide fundamental insight into the electronic structure of 2DPs and present a route to tune emergent quantum phenomena in 2DP hybrid van der Waals heterostructures.

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

Curving the space by non-Hermiticity

Quantum systems are often classified into Hermitian and non-Hermitian ones. Extraordinary non-Hermitian phenomena, ranging from the non-Hermitian skin effect to the supersensitivity to boundary conditions, have been widely explored. Whereas these intriguing phenomena have been considered peculiar to non-Hermitian systems, we show that they can be naturally explained by a duality between non-Hermitian models in flat spaces and their counterparts, which could be Hermitian, in curved spaces. For instance, prototypical one-dimensional (1D) chains with uniform chiral tunnelings are equivalent to their duals in two-dimensional (2D) hyperbolic spaces with or without magnetic fields, and non-uniform tunnelings could further tailor local curvatures. Such a duality unfolds deep geometric roots of non-Hermitian phenomena, delivers an unprecedented routine connecting Hermitian and non-Hermitian physics, and gives rise to a theoretical perspective reformulating our understandings of curvatures and distance. In practice, it provides experimentalists with a powerful two-fold application, using non-Hermiticity to engineer curvatures or implementing synthetic curved spaces to explore non-Hermitian quantum physics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Engineering correlated insulators in bilayer graphene with a remote Coulomb superlattice

Electron superlattices allow the engineering of correlated and topological quantum phenomena. The recent emergence of moiré superlattices in two-dimensional heterostructures has led to exciting discoveries related to quantum phenomena. However, the requirement for the moiré pattern poses stringent limitations, and its potential cannot be switched on and off. Here, in this study, we demonstrate remote engineering and on/off switching of correlated states in bilayer graphene. Employing a remote Coulomb superlattice realized by localized electrons in twisted bilayer WS 2 , we impose a Coulomb superlattice in the bilayer graphene with period and strength determined by the twisted bilayer WS 2 . When the remote superlattice is turned off, the two-dimensional electron gas in the bilayer graphene is described by a Fermi liquid. When it is turned on, correlated insulating states at both integer and fractional filling factors emerge. This approach enables in situ control of correlated quantum phenomena in two-dimensional materials hosting a two-dimensional electron gas.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Measurements of the quantum geometric tensor in solids

Understanding the geometric properties of quantum states and their implications in fundamental physical phenomena is a core aspect of contemporary physics. The quantum geometric tensor (QGT) is a central physical object in this regard, encoding complete information about the geometry of the quantum state. The imaginary part of the QGT is the well-known Berry curvature, which plays an integral role in the topological magnetoelectric and optoelectronic phenomena. The real part of the QGT is the quantum metric, whose importance has come to prominence recently, giving rise to a new set of quantum geometric phenomena such as anomalous Landau levels, flat band superfluidity, excitonic Lamb shifts and nonlinear Hall effect. Despite the central importance of the QGT, its experimental measurements have been restricted only to artificial two-level systems. Here, in this work, we develop a framework to measure the QGT in crystalline solids using polarization-, spin- and angle-resolved photoemission spectroscopy. Using this framework, we demonstrate the effective reconstruction of the QGT in the kagome metal CoSn, which hosts topological flat bands. Establishing this momentum- and energy-resolved spectroscopic probe of the QGT is poised to significantly advance our understanding of quantum geometric responses in a wide range of crystalline systems.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Emergence of competing electronic states from non-integer nuclear charges

Understanding many-electron phenomena with competing near-degenerate electronic states is of fundamental importance to chemistry and condensed matter physics. One of the most significant challenges for exploring such many-electron phenomena is the necessity for large system sizes in order to realize competing states, far beyond those practical for first-principles methods. Here, we show how allowing non-integer nuclear charges expands the space of computationally tractable electron systems that host competing electronic states. The emergence of competing electronic states from non-integer nuclear charges is exemplified in the simple 2-electron H 2 molecule and used to examine the microscopic structure of doped quasi-1D cuprate chains, showing how non-integer nuclear charges can open a window for first-principles calculations of difficult many-electron phenomena.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Modeling the impact of structure and coverage on the reactivity of realistic heterogeneous catalysts

Adsorbates often cover the surfaces of catalysts densely as they carry out reactions, dynamically altering their structure and reactivity. Understanding adsorbate-induced phenomena and harnessing them in our broader quest for improved catalysts is a substantial challenge that is only beginning to be addressed. Here, in this work, we chart a path toward a deeper understanding of such phenomena by focusing on emerging in silico modeling methodologies, which will increasingly incorporate machine learning techniques. We first examine how adsorption on catalyst surfaces can lead to local and even global structural changes spanning entire nanoparticles, and how this affects their reactivity. We then evaluate current efforts and the remaining challenges in developing robust and predictive simulations for modeling such behavior. Last, we provide our perspectives in four critical areas—integration of artificial intelligence, building robust catalysis informatics infrastructure, synergism with experimental characterization, and adaptive modeling frameworks—that we believe can help surmount the remaining challenges in rationally designing catalysts in light of these complex phenomena.

catalytic mechanisms↗
DOE OSTI2026

Evolution of size-selected Pt cluster catalysts on prototypical oxide supports

The current quest for new pathways into sustainable, efficient and durable energy conversion technologies makes the used for a fundamental understanding of the atomic-scale phenomena underlying catalytic processes ever more pressing. In this context, characterizing catalyst particles in situ provides valuable information about the evolution of their composition, structure, oxidation state and charge state during an ongoing process. To disentangle the influence of individual parameters – temperature, pressure, gas composition, cluster size, as well as support acidity, redox state and defect density – it is crucial to control them precisely and separately in experiments. At the example of size-selected Pt n clusters – i.e. sub-nm particles defined to the exact number of atoms – on flat oxide supports, we follow their rich evolution phenomena via (synchrotron-based) X-ray photoelectron spectroscopy (XPS) and scanning tunnelling microscopy (STM) during temperature ramps and in various gas environments. Here, we present our experience with these highly defined, yet complicated-to-create samples in ultra-high vacuum (UHV) and at mbar pressures. We discuss their stability during transport to synchrotrons and under reaction conditions on three prototypical oxide supports and show the various phenomena that can be disentangled. Ptn clusters on the non-reducible silicon dioxide, SiO 2 , remain size-selected and show remarkable stability. Doping strongly influences the size-dependent binding energy shifts and changes the Pt response to oxidative and reaction conditions, which we attribute to different cluster geometries: p-type doping leads to wetting, enhanced sinter resistance and a diminished response to oxidative environments, compared to clusters on n-type doped samples. We compare the system with our previous findings of a similar change in dimensionality for Pt 20 clusters on the reducible ceria, CeO 2 (111), support, induced by modulation of its O vacancy density. The Pt n /CeO 2 system is particularly interesting for strategies to stabilize and redisperse Pt clusters dynamically. Finally, we study the evolution of Pt n clusters on another reducible oxide support, magnetite, Fe 3 O 4 (001), in 0.1 mbar alternating redox conditions at RT and elevated temperature. In analogy to findings previously reported for Pt/TiO 2 (110), the clusters either become encapsulated by a thin oxide film via strong metal–support interaction (SMSI) or deeply buried in the magnetite. Overall, our approach of following the evolution of size-selected clusters on oxide supports leads to fundamental atomic-scale insights on nano-scale catalyst materials, on our path to sustainable, dynamic and self-repairing catalysts.

Falling, Lorenz J. [Technical Univ. of Munich (Ger↗
DOE OSTI2021

Observation of asymmetric explosive density evolution in the deflagration-to-detonation transition for porous explosives

We report deflagration-to-detonation transition phenomena in cylindrical columns of porous explosives based on octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX). The HMX powder and LX-14 (95.5 wt. % HMX and 4.5 wt. % estane polyurethane) prills were observed with high-speed cameras and flash x rays under conditions that allow for precise scaling and registration of the recorded images. These experimental results test the conventional assumption of axisymmetric, effective one-dimensional burning. Polycarbonate confinement tubes allowed this direct imaging with steel spheres employed as radio-opaque fiducials. Spheres embedded in the explosive column revealed the displacement of the explosive prior to deflagration. X-ray and fast camera images show that a dense plug of compact explosive develops ahead of the deflagration front. The internal fiducials register both internal changes in the plug and changes in the position between successive x-ray images. Tantalum witness strips placed on the inner wall of the explosive channel revealed radial expansion of the tube bore at successive x-ray exposures, indicating the internal pressure of about 100 MPa just before detonation. Images indicate that the deflagration is not only asymmetric but also involves newly observed transient phenomena just before detonation. Furthermore, we typically see a brief but continuous increase in deflagration speed and the formation of a deflagration channel that bypasses the plug just prior to detonation. We hypothesize that these phenomena play an important role in the deflagration-to-detonation transition itself.

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

Characterizing coherences in chemical dynamics with attosecond time-resolved x-ray absorption spectroscopy

Coherence can drive wave-like motion of electrons and nuclei in photoexcited systems, which can yield fast and efficient ways to exert materials’ functionalities beyond the thermodynamic limit. The search for coherent phenomena has been a central topic in chemical physics although their direct characterization is often elusive. Here, we highlight recent advances in time-resolved x-ray absorption spectroscopy (tr-XAS) to investigate coherent phenomena, especially those that utilize the eminent light source of isolated attosecond pulses. The unparalleled time and state sensitivities of tr-XAS in tandem with the unique element specificity render the method suitable to study valence electronic dynamics in a wide variety of materials. The latest studies have demonstrated the capabilities of tr-XAS to characterize coupled electronic–structural coherence in small molecules and coherent light–matter interactions of core-excited excitons in solids. Furthermore, we address current opportunities and challenges in the exploration of coherent phenomena, with potential applications for energy- and bio-related systems, potential crossings, strongly driven solids, and quantum materials, and so with the ongoing developments in both theory and light sources, tr-XAS holds great promise for revealing the role of coherences in chemical dynamics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗