SEARCH · Engineering Papers

Results for “boundary effects”

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.

SourceResearch connectionFrom yearThrough year

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 325 records · Page 18

All sources NASA NTRS DOE OSTI

DOE OSTI2024

Small circle expansion for adjoint QCD 2 with periodic boundary conditions

We study 1 + 1-dimensional SU(N) gauge theory coupled to one adjoint multiplet of Majorana fermions on a small spatial circle of circumference L. Using periodic boundary conditions, we derive the effective action for the quantum mechanics of the holonomy and the fermion zero modes in perturbation theory up to order (gL) 3 . When the adjoint fermion mass-squared is tuned to g 2 N/(2π), the effective action is found to be an example of supersymmetric quantum mechanics with a nontrivial superpotential. We separate the states into the ℤN center symmetry sectors (universes) labeled by p = 0, . . . , N – 1 and show that in one of the sectors the supersymmetry is unbroken, while in the others it is broken spontaneously. These results give us new insights into the (1, 1) supersymmetry of adjoint QCD 2 , which has previously been established using light-cone quantization. When the adjoint mass is set to zero, our effective Hamiltonian does not depend on the fermions at all, so that there are 2 N−1 degenerate sectors of the Hilbert space. This construction appears to provide an explicit realization of the extended symmetry of the massless model, where there are 2 2N−2 operators that commute with the Hamiltonian. We also generalize our results to other gauge groups G, for which supersymmetry is found at the adjoint mass-squared g 2 h ∨ /(2π), where h ∨ is the dual Coxeter number of G.

effective field theories↗

DOE OSTI2024

The microstructure effects on irradiation response of ferritic – martensitic steels

Microstructural optimization to achieve greater mechanical strength has been one of the focuses in ferritic–martensitic steels development. However, these optimized microstructures’ effects on the radiation response are not well known. In this work, two ferritic–martensitic steels (9Cr-NbMo and 9Cr-Ta) underwent neutron irradiation in the High Flux Isotope Reactor, and their room-temperature post-irradiation tensile properties and microstructure evolutions were investigated and compared. These two steels exhibit similar pre-irradiation tensile behavior, and their yield strengths are higher than that of other ferritic–martensitic steels by about 200–250 MPa. Microstructural characterization on pre-irradiated materials reveals a smaller grain size in 9Cr-Ta (2.8 ± 0.3 μm in 9Cr-Ta versus 4.3 ± 0.5 μm in 9Cr-NbMo) but higher dislocation density and precipitate density in 9Cr-NbMo. As is common for ferritic–martensitic steels at low irradiation temperatures (less than about 0.45T m ), irradiation-induced hardening at 400 °C was observed for both alloys. Irradiation at 490 °C causes the two alloys to exhibit different tensile behavior: 9Cr-Ta softens by 208 MPa in yield stress, whereas 9Cr-NbMo maintains strength. Additionally, microstructural characterizations were performed, including precipitate growth, dislocation, and defect formation. Using the barrier hardening model for microstructure–property correlation, the softening in irradiated 9Cr-Ta is primarily attributed to the significant dislocation recovery, while the strength lost from the slight dislocation recovery in 9Cr-NbMo was compensated by the additional strength from the irradiation-induced cavities. The microstructure effect (primarily precipitate, dislocation and boundary) on the radiation response is discussed herein.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Interplay between Mixed and Pure Exciton States Controls Singlet Fission in Rubrene Single Crystals

Singlet fission (SF) is a multielectron process in which one singlet exciton S converts into a pair of separated triplet excitons T. SF is widely studied as it may help overcome the Shockley−Queisser efficiency limit for semiconductor photovoltaic cells. To elucidate and control the SF mechanism, great attention has been given to the identification of intermediate states in SF materials, which often appear elusive due to the complexity and fast time scales of the SF process. Here, we apply 14 fs-1 ms transient absorption techniques to high-purity rubrene single crystals to disentangle the intrinsic fission dynamics from the effects of defects and grain boundaries and to identify reliably the fission intermediates. Our data demonstrates that above-gap excitation directly generates a hybrid vibronically assisted mixture of singlet state and triplet-pair multiexciton [S/TT], which rapidly (<100 fs) and coherently branches into pure singlet or triplet excitations. The relaxation of [S/TT] to S is followed by a relatively slow and temperature-activated (48 meV activation energy) incoherent fission process. The SF competing pathways and intermediates revealed here unify the observations and models presented in previous studies of SF in rubrene and offer alternative strategies for the development of SF-enhanced photovoltaic materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Impacts of Topography‐Driven Water Redistribution on Terrestrial Water Storage Change in California Through Ecosystem Responses

Abstract Lateral subsurface flow plays an essential role in sustaining the terrestrial ecosystem, but it is not explicitly represented in most Earth System Models. In this study, we implemented an explicit lateral saturated flow model into the E3SM land model (ELM). The model explicitly describes lateral flow in the saturated zone by representing, for each model grid, an idealized hillslope consisting of five hydrologically connected soil columns. We conducted three model experiments driven by 0.125° atmospheric forcing data during 1980–2015 over California using models of the default ELM, a modified version of ELM to enhance infiltration, and the model with the lateral saturated flow model. The simulated runoff, evapotranspiration, and terrestrial water storage anomaly (TWSA) from the three simulations were evaluated against available observations, and the model explicitly representing lateral flow performs best. The new model produces greater gridcell‐averaged evapotranspiration especially over the mountainous regions with moderate relief and seasonally dry climates. Most importantly, it improves the modeled seasonal variations, interannual variabilities, and the recent decadal decline of TWSA. Many of these improvements can be attributed to the enhanced ecosystem resilience to droughts as demonstrated by transpiration increases caused by lateral flow. Model sensitivity experiments suggest that subsurface runoff is most sensitive to the ratio between horizontal and vertical saturated hydraulic conductivity, followed by hillslope planforms (convergent, divergent, and uniform), number of columns, and lower boundary conditions. Future work should effectively characterize hillslopes in global models and explore the long‐term influences of lateral water movement on modeled biogeochemical cycle.

54 ENVIRONMENTAL SCIENCES↗

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 OSTI2026

Purcell enhancement of directional edge photocurrent in a van der Waals self-cavity

Cavities provide a means to manipulate the optical and electronic responses of quantum materials by selectively enhancing light-matter interaction at specific frequencies and momenta. While cavities typically involve external structures, exfoliated flakes of van der Waals (vdW) materials can form intrinsic self-cavities due to their small finite dimensions, confining electromagnetic fields into plasmonic cavity modes, characterized by standing-wave current distributions. While cavity-enhanced phenomena are well-studied at optical frequencies, the impact of self-cavities on nonlinear electronic responses—such as directional photocurrent—remains largely unexplored, particularly in the terahertz regime, critical for emerging ultrafast optoelectronic technologies. Here, we report a self-cavity-induced Purcell enhancement of directional photocurrents in the vdW semimetal WTe 2 . Using ultrafast optoelectronic circuitry, we measured coherent near-field THz emission resulting from nonlinear photocurrents excited at the sample edges. We observed enhanced emission at finite frequencies, tunable via excitation fluence and sample geometry, which we attribute to plasmonic interference effects controlled by the cavity boundaries. We developed an analytical theory that captures the cavity resonance conditions and spectral response across multiple devices. Our findings establish WTe 2 as a bias-free, geometry-tunable THz emitter and demonstrate the potential of self-cavity engineering for controlling nonlinear, nonequilibrium dynamics in quantum materials.

condensed-matter physics↗

DOE OSTI2021

Lithium, a path to make fusion energy affordable

In this tutorial article, we review the technological, physics, and economic basis for a magnetic fusion device utilizing a flowing liquid lithium divertor (molten metal velocity in the range of cm/s) and operating in a low-recycling plasma regime. When extrapolated to magnetic fusion reactor scale, the observed effects of a liquid lithium boundary on recycling reduction, confinement increase, and anomalous heat transport mitigation may offer a fundamentally distinct and promising alternative route to fusion energy production. In addition, this lithium-driven low recycling regime could accelerate fusion’s commercial viability since such a device would be smaller, dramatically decreasing plant and electricity costs if all technological complexities are solved. First, the theoretical basis of the energy confinement and fusion performance as well as the related possibilities of low recycling regimes driven by flowing lithium plasma-facing components are reviewed. Then the paper emphasizes the technological obstacles that need to be overcome for developing the necessary systems for such a flowing liquid lithium solution at reactor scale and details how many of these have been overcome at laboratory and/or proof-of-concept scale. Finally, the current and planned scientific and engineering endeavors being performed at the University of Illinois at Urbana-Champaign regarding this alternative reactor option are discussed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2024

Ultrafast field-driven valley polarization of transition metal dichalcogenide quantum dots

Abstract We study theoretically the electron dynamics of transition metal dichalcogenide (TMDC) quantum dots (QDs) in the field of an ultrashort and ultrafast circularly polarized optical pulse. The QDs have the shape of a disk and their electron systems are described within an effective model with infinite mass boundary conditions. Similar to TMDC monolayers, a circularly polarized pulse generates ultrafast valley polarization of such QDs. The dependence of the valley polarization on the size of the dot is sensitive to the dot material and, for different materials, show both monotonic increase with the dot radius and nonmonotonic behavior with a local maximum at a finite dot radius.

Physics↗

DOE OSTI2022

Runaway electron deconfinement in SPARC and DIII-D by a passive 3D coil

The operation of a 3D coil—passively driven by the current quench (CQ) loop voltage—for the deconfinement of runaway electrons (REs) is modeled for disruption scenarios in the SPARC and DIII-D tokamaks. Nonlinear magnetohydrodynamic (MHD) modeling is carried out with the NIMROD code including time-dependent magnetic field boundary conditions to simulate the effect of the coil. Further modeling in some cases uses the ASCOT5 code to calculate advection and diffusion coefficients for REs based on the NIMROD-calculated fields, and the DREAM code to compute the runaway evolution in the presence of these transport coefficients. Compared with similar modeling in Tinguely et al (2021 Nucl. Fusion 61 124003), considerably more conservative assumptions are made with the ASCOT5 results, zeroing low levels of transport, particularly in regions in which closed flux surfaces have reformed. Of three coil geometries considered in SPARC, only the n = 1 coil is found to have sufficient resonant components to suppress the runaway current growth. Without the new conservative transport assumptions, full suppression of the RE current is maintained when the thermal quench MHD is included in the simulation or when the RE current is limited to 250kA, but when transport in closed flux regions is fully suppressed, these scenarios allow RE beams on the order of 1–2 MA to appear. Additional modeling is performed to consider the effects of the close ideal wall. In DIII-D, the CQ is modeled for both limited and diverted equilibrium shapes. In the limited shape, the onset of stochasticity is found to be insensitive to the coil current amplitude and governed largely by the evolution of the safety-factor profile. In both devices, prediction of the q-profile evolution is seen to be critical to predicting the later time effects of the coil.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2023

Machine learning-based real-time kinetic profile reconstruction in DIII-D

Abstract Kinetic equilibrium reconstruction plays a vital role in the physical analysis of plasma stability and control in fusion tokamaks. However, the traditional approach is subjective and prone to human biases. To address this, the consistent automatic kinetic equilibrium reconstruction (CAKE) method was introduced, providing objective results. Nonetheless, its offline nature limits its application in real-time plasma control systems (PCSs). To address this limitation, we present RTCAKENN, a machine learning model that approximates 7 CAKE-level output profiles, namely pressure, inverse q , toroidal current density, electron temperature and density, carbon ion impurity temperature and rotation profiles, using real-time available inputs. The deep neural network consists of an encoder layer, where the scalars and interdependent inputs such as plasma boundary coordinates and motional Stark effect data are encoded using multi-layer perceptrons (MLPs), while profile inputs are encoded by 1D convolutional layers. The encoded data is passed through a MLP for latent feature extraction, before being decoded in the decoding layers, which consist of upsampling and convolutional layers. RTCAKENN has been implemented in the DIII-D PCS and our model achieves accuracy comparable to CAKE and surpasses existing real-time alternatives. Through clever dropout training, RTCAKENN exhibits robustness and can operate even in the absence of Thomson scattering data or charge exchange recombination data. It executes in under 8 ms in the real-time environment, enabling future application in real-time control and analysis.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2025

Uniform field in microwave cavities through the use of effective magnetic walls

Wire medium (WM) resonators have emerged as a promising realization for plasma haloscopes—devices designed to detect axions, a potential component of dark matter. Key factors influencing the detection probability include cavity volume, resonance quality factor, and form factor. While the form factor has been explored for resonant frequency tuning, its optimization for axion detection remains unexplored. Here, in this work, we present an approach to significantly enhancing the form factor of WM plasma haloscopes. By shifting the metal walls of the resonator by a quarter wavelength, we effectively convert an electric wall boundary condition into a magnetic wall one, allowing for an almost uniform mode. Theoretical analysis and numerical simulations confirm that this modification improves the electric field profile and boosts the form factor, while also slightly enhancing the quality factor. We validate these findings through experimental results from two prototype resonators: one with a standard geometry and another with a quarter-wave air gap between the WM and the walls. Additionally, our method provides a simple way to control the field profile within WM cavities, which can be explored for further applications.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2022

Ultrafast valley polarization of graphene nanorings

Here, we study theoretically electron dynamics of a graphene nanoring placed in the field of an ultrashort optical pulse. We describe the graphene nanoring within an effective model with infinite mass boundary conditions. For an optical pulse with a duration of just a few femtoseconds, the electron dynamics is coherent and is described by a time-dependent Schrödinger equation. If the optical pulse is circularly polarized, then two valleys of graphene are populated differently, resulting in a finite valley polarization of the system after the pulse. Such a valley polarization is a unique property of graphene nanoscale systems, while for a graphene monolayer, a circularly polarized pulse does not produce any valley polarization. The valley polarization of the graphene nanoring depends on parameters of the system, such as inner and outer radii. With the system's size increasing, the valley polarization monotonically decreases, converging to its zero value for the infinite graphene monolayer.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2021

Local and long-range atomic/magnetic structure of non-stoichiometric spinel iron oxide nanocrystallites

Spinel iron oxide nanoparticles of different mean sizes in the range 10–25 nm have been prepared by surfactant-free up-scalable near- and super-critical hydrothermal synthesis pathways and characterized using a wide range of advanced structural characterization methods to provide a highly detailed structural description. The atomic structure is examined by combined Rietveld analysis of synchrotron powder X-ray diffraction (PXRD) data and time-of-flight neutron powder-diffraction (NPD) data. The local atomic ordering is further analysed by pair distribution function (PDF) analysis of both X-ray and neutron total-scattering data. It is observed that a non-stoichiometric structural model based on a tetragonal γ-Fe 2 O 3 phase with vacancy ordering in the structure (space group P 4 3 2 1 2) yields the best fit to the PXRD and total-scattering data. Detailed peak-profile analysis reveals a shorter coherence length for the superstructure, which may be attributed to the vacancy-ordered domains being smaller than the size of the crystallites and/or the presence of anti-phase boundaries, faulting or other disorder effects. The intermediate stoichiometry between that of γ-Fe 2 O 3 and Fe 3 O 4 is confirmed by refinement of the Fe/O stoichiometry in the scattering data and quantitative analysis of Mössbauer spectra. The structural characterization is complemented by nano/micro-structural analysis using transmission electron microscopy (TEM), elemental mapping using scanning TEM, energy-dispersive X-ray spectroscopy and the measurement of macroscopic magnetic properties using vibrating sample magnetometry. Notably, no evidence is found of a Fe 3 O 4 /γ-Fe 2 O 3 core-shell nanostructure being present, which had previously been suggested for non-stoichiometric spinel iron oxide nanoparticles. Finally, the study is concluded using the magnetic PDF (mPDF) method to model the neutron total-scattering data and determine the local magnetic ordering and magnetic domain sizes in the iron oxide nanoparticles. The mPDF data analysis reveals ferrimagnetic collinear ordering of the spins in the structure and the magnetic domain sizes to be ∼60–70% of the total nanoparticle sizes. The present study is the first in which mPDF analysis has been applied to magnetic nanoparticles, establishing a successful precedent for future studies of magnetic nanoparticles using this technique.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2025

Mechanistic Insights into Oxygen Reduction Reaction on Metal Cathode Over BaZrO 3 -Based Electrolyte under Moist Atmosphere: Interfacial Interactions and Reaction Pathways

The oxygen reduction reaction (ORR) is a critical process that often governs the overall performance of electrochemical systems such as proton conducting solid oxide fuel cells. Despite its significance, the current understanding about the ORR, especially when it involves H 2 O is still limited. In this study, the proton involved ORR (PI-ORR) on metal cathode (e.g., Pt) over BaZrO 3 (BZO) electrolyte is investigated using density functional theory (DFT) under moist atmosphere. Two scenarios are considered: one at relatively high temperature (900 K) in the presence of oxygen vacancy in BZO substrate and one at relatively low temperature (700 K) without oxygen vacancy. We systematically explored oxygen vacancy effects on adsorption sites and proton transfer pathways, calculated energy profiles and Gibbs free energies for elementary steps along the O 2 dissociated and the O 2 concerted reaction pathways. We also evaluated H 2 O impacts on intermediate oxygen species (*O and *OH) through Ab Initio molecular dynamics. These analyses revealed pathway-dependent reaction mechanisms and hydration effects at triple-phase boundary, advancing fundamental understanding of PI-ORR in metal cathode/Ba-based electrolyte systems for energy applications.

08 - HYDROGEN↗

DOE OSTI2021

Size-Dependent Electrical Transport Properties in Conducting Diamond Nanostripes

With the advances in nanofabrication technology, horizontally aligned and well-defined nitrogen-doped ultrananocrystalline diamond nanostripes can be fabricated with widths in the order of tens of nanometers. The study of the size-dependent electron transport properties of these nanostructures is crucial to novel electronic and electrochemical applications. In this paper, 100 nm thick n-type ultrananocrystalline diamond thin films were synthesized by microwave plasma-enhanced chemical vapor deposition method with 5% N2 gas in the plasma during the growth process. Then the nanostripes were fabricated using standard electron beam lithography and reactive ion etching techniques. The electrical transport properties of the free-standing single nanostripes of different widths from 75 to 150 nm and lengths from 1 to 128 μm were investigated. The study showed that the electrical resistivity of the n-type ultrananocrystalline diamond nanostripes increased dramatically with the decrease in the nanostripe width. The nanostripe resistivity was nearly doubted when the width was reduced from 150 nm to 75 nm. The size-dependent variability in conductivity could originate from the imposed diffusive scattering of the nanostripe surfaces which had a further compounding effect to reinforce the grain boundary scattering.

Zhou, Andrew F. (ORCID:0000000243050409)↗

DOE OSTI2023

Domain wall motion across microstructural features in polycrystalline ferroelectric films

This paper describes the effect of microstructural features such as grain boundaries and triple points on the pinning of domain wall motion in perovskite Pb(Zr 0.52 Ti 0.48 )O 3 (PZT) films on polycrystalline SrRuO 3 /SrTiO 3 substrates. Here, spatial variability in the collective domain wall dynamics was assessed using non-linearity mapping via Band Excitation Piezoresponse Force Microscopy (BE-PFM). Collocating the non-linearity maps with triple point locations (as visualized by EBSD) allowed for exploration of the effects that local microstructure (e.g., grain boundary) have on domain wall motion. It was found that the extrinsic behavior varied with both the misorientation angle and the proximity to the grain boundary. The width of influence of individual grain boundaries on the motion of domain walls was a function of the character of the grain boundary; random grain boundaries exhibit deeper minima in α d /d 33,initial and larger widths of influence (up to 905 nm) compared to coincident site lattice (CSL) boundaries (up to 572 nm). Additionally, triple points containing larger numbers of random boundaries exhibited non-Rayleigh behavior to greater distances, suggesting that the triple point provides either a deep potential minimum or a region where domain wall motion is unfavorable.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Effective description of sub-maximal chaos: stringy effects for SYK scrambling

It has been proposed that the exponential decay and subsequent power law saturation of out-of-time-order correlation functions can be universally described by collective ‘scramblon’ modes. We develop this idea from a path integral perspective in several examples, thereby establishing a general formalism. After reformulating previous work on the Schwarzian theory and identity conformal blocks in two-dimensional CFTs relevant for systems in the infinite coupling limit with maximal quantum Lyapunov exponent, we focus on theories with sub-maximal chaos: we study the large-q limit of the SYK quantum dot and chain, both of which are amenable to analytical treatment at finite coupling. In both cases we identify the relevant scramblon modes, derive their effective action, and find bilocal vertex functions, thus constructing an effective description of chaos. The final results can be matched in detail to stringy corrections to the gravitational eikonal S-matrix in holographic CFTs, including a stringy Regge trajectory, bulk to boundary propagators, and multi-string effects that are unexplored holographically.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2025

Biomass burning aerosol radiative effects in the Southeast Atlantic depend strongly on meteorological forcing method

Biomass burning aerosols (BBAs) from African fires may strongly impact Earth’s radiation budget in the southeast Atlantic (SEA), but the sign and magnitude of the overall radiative effect (RE) remain uncertain. Aerosol–climate models are needed to separately quantify direct, indirect, and semi-direct REs. Here, we evaluate improved simulations with the UK Met Office's Unified Model and explore REs resulting from various methods used to match observed meteorology (nudging or running forecasts reinitialized at different frequencies). REs are calculated as differences in radiative fluxes between simulations with and without smoke emissions and with and without aerosol absorption. All model setups agree on net warming for the SEA dominated by the direct effect. Simulated smoke, clouds, and the direct effect agree better with observations than previous studies using the same model, though biases in aerosol extinction and liquid water path remain. Changes in cloud droplet number concentration due to BBA self-lofting influence how cleanly we can separate cloud effects into semi-direct and indirect effects. Total RE, which remains unaffected, ranges from +3.0 to +7.9 W m −2 . The 4.9 W m −2 spread arises mainly from simulated semi-direct effects. Forecasts three days long or less probably do not allow time for plausible differences in boundary layer properties due to semi-direct effects to accumulate. Free running simulations with and without smoke accumulate differences in meteorology that are likely spurious “butterfly effects”. We recommend future research quantifying BBA REs over weeks to months to use meteorological forcing techniques that allow aerosol absorption to affect the boundary layer.

Giuffrida, Eric [Carnegie Mellon University, Pitts↗