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DOE OSTI2025

Real-Space Quantification of Exciton Localization in Acene Crystals Using Wannier Function Decomposition

Here, we introduce the Wannier function decomposition of excitons (WFDX) method to quantify exciton localization in solids within the ab initio Bethe-Salpeter equation framework. By decomposing each Bloch exciton wave function into products of single-particle electron and hole maximally localized Wannier functions, this real-space approach provides well-defined orbital- and spatial-resolved measures of both Frenkel and charge-transfer excitons at low computational cost. We apply WFDX to excitons in acene crystals, quantifying how the number of rings, the exciton spin state, and the center-of-mass momentum affect spatial localization. Additionally, we show how this real-space representation reflects structural nonsymmorphic symmetries that are hidden in standard reciprocal-space descriptions. We demonstrate how the WFDX framework can be used to efficiently interpolate exciton expansion coefficients in reciprocal-space and outline how it may facilitate evaluation of observables involving position operators, highlighting its potential as a general tool for both analyzing and computing excitonic properties in solids.

Tao, Zui [University of California, Berkeley, CA (↗

DOE OSTI2024

Low-Temperature Activation and Coupling of Methane on MgO Nanostructures Embedded in Cu 2 O/Cu(111)

Here, the efficient conversion of methane into valuable hydrocarbons such as ethane and ethylene at relatively low temperatures without deactivation issues is crucial for advancing sustainable energy solutions. Herein, AP-XPS and STM studies show that MgO nanostructures (0.2-0.5 nm wide, 0.4-0.6 Å high) embedded in a Cu 2 O/Cu(111) substrate activate methane at room temperature, mainly dissociating it into CH x (x = 2 or 3) and H adatoms, with minimal conversion to C adatoms. These MgO nanostructures in contact with Cu 2 O/Cu(111) exhibit unique reactivity, enabling C-C coupling into ethane and ethylene at 500 K, a significantly lower temperature than that required for bulk MgO catalysts (>700 K), with negligible carbon deposition and no deactivation. DFT calculations corroborate these experimental findings. The CH 4,gas → *CH 3 +*H reaction is a downhill process on MgO/Cu 2 O/Cu(111) surfaces. The activation of methane is facilitated by an electron transfer from copper to MgO and the existence of Mg and O atoms with a low coordination number in the oxide nanostructures. The formation of O-CH 3 and O-H bonds overcomes the energy necessary for the cleavage of a C-H bond in methane. DFT studies reveal that smaller Mg 2 O 2 model clusters provide stronger binding and lower activation barriers for C-H dissociation in CH 4 , while larger Mg 3 O 3 clusters promote C-C coupling due to weaker *CH 3 binding. All these results emphasize the importance of size when optimizing the catalytic performance of MgO nanostructures in the selective conversion of methane.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Causality, intermittence, and crossphase evolution during confinement transitions in the TJ-II stellarator

In this work, we study spontaneous electron to ion root transitions in TJ-II using Langmuir probes. By scanning the probe position on a shot to shot basis, we reconstruct a spatiotemporal map of the evolution of important turbulent quantities in the plasma edge region. We pay particular attention to the evolution of the cross phase between transport-relevant variables, showing the spatiotemporal evolution of this quantity for the first time, revealing the outward propagation of the changes associated with the transition. Additionally, we also compute the intermittence parameter, which allows us to conclude that the turbulence, although its amplitude increases, condenses in a reduced number of dominant modes and becomes less bursty. The causal relationship between variables is studied using the transfer entropy, clarifying the interactions between the main variables and offering a rather complete picture of the complex evolution of the plasma across the confinement transition.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2023

Euler–Lagrange stochastic modeling of droplet breakup and impact in supersonic flight

Blunt bodied aircraft traveling supersonically in weather environments may be damaged by impacts with water droplets and other airborne particles, such as snow and ice. Prior to an impact, these particles will encounter a bow shock that causes a discontinuity in their relative velocity with the gas phase, which can lead droplets to breakup into smaller droplets. These smaller droplets are more easily diverted from colliding with the blunt body due to their significantly reduced inertia relative to the initial rain droplets. One-way coupled Euler–Lagrange simulations are used to study the dynamics of droplets approaching a blunt body in steady two dimensional and axi-symmetric flow fields using a stochastic version of the Taylor analogy breakup model for the breakup dynamics. Ultimately, the dominant mechanism determining engineering quantities of interest was observed to be a competition between breakup time and the time available for a droplet to reach the body after encountering the bow shock. At Mach numbers 2, 3, and 6, the competition between these mechanisms was the dominant factor determining the momentum transfer to the blunt body via droplet collisions, which can be well characterized by a scaling relation.

Briney, Sam (ORCID:0000000179061081)↗

DOE OSTI2020

Generalized Kompaneets formalism for inelastic neutrino-nucleon scattering in supernova simulations

Based on the Kompaneets approximation, we develop a robust methodology to calculate spectral redistribution via inelastic neutrino-nucleon scattering in the context of core-collapse supernova simulations. The resulting equations conserve lepton number to machine precision and scale linearly, not quadratically, with number of energy groups. The formalism also provides an elegant means to derive the rate of energy transfer to matter which, as it must, automatically goes to zero when the neutrino radiation field is in thermal equilibrium. Furthermore, we derive the next higher order in $ϵ/mc^2$ correction to the neutrino Kompaneets equation. Unlike other Kompaneets schema, ours also generalizes to the case of anisotropic angular distributions, while retaining the conservative form that is a hallmark of the classical Kompaneets equation. In this work, our formalism enables immediate incorporation into supernova codes that follow the spectral angular moments of the neutrino radiation fields.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2022

Experimental Study of Eutectic Molten Salts NaCl/KCl/ZnCl2 Heat Transfer Inside a Smooth Tube for High-Temperature Application

Abstract Eutectic salts NaCl-KCl-ZnCl2 and NaCl-KCl-MgCl2 are two of the chloride salt systems that are promising for being used as high-temperature heat transfer fluid (HTF) and thermal energy storage (TES) materials in a wide range of temperatures from 230 °C to 750 °C in concentrated solar thermal power systems. To conduct measurement of the heat transfer coefficient of the molten salt at high temperatures, a circulation system and instrumentation of flow and heat transfer was constructed. Experimental measurement of the convective heat transfer coefficients of NaCl-KCl-ZnCl2 (molar fraction: 13.8–41.9–44.3%) inside tubes has been accomplished to find the most suitable heat transfer correlations. Experience of salt processing and operation of the high-temperature heat transfer test system was obtained. Two correlations, Dittus-Boelter equation and Gnielinski’s correlation for Nusselt number against Reynolds number and Prandtl number, are evaluated using the test results, and the latter correlation is recommended due to its better agreement of prediction against tested data.

Energy & Fuels↗

DOE OSTI2026

The Ghost Collider: An Innovative Higgs Factory

The Ghost Collider is an innovative proposal for a 550 GeV centre-of-mass, 275 GeV per beam linear collid-er with four interaction regions, each with the design luminosity. The primary innovation is the use of “ghost bunches” containing equal numbers of electrons and posi-trons so they are electrically neutral. In the linacs, energy is transferred between electrons and positrons in the same bunch, decelerating one type of particle and using the energy to accelerate the other: a new class of Energy Re-covery Linacs. At the interaction points, collisions be-tween two neutral ghost bunches occurs with weakened electromagnetic interaction such as the beam-beam effect or disruption, ensuring that the particles and their energy can be recycled with minimal loss. Four “serial IPs” are incorporated, where chromatic errors produced in one IP are cancelled in the following IP. The neutral beam insta-bility at the IP is also addressed. All interaction points have the nominal luminosity per IP of 2.8 x 1034 cm-2s-1 for a facility luminosity of 1.1 x1035 cm-2s-1 @ 100 MW electrical power for the RF systems. The result is a totally original concept for an electron-positron collider.

Hutton, A. [Thomas Jefferson National Accelerator ↗

DOE OSTI2023

Scalable Skipper-CCD Analog Readout Electronics (SSCARE) for the Massive Multichannel OSCURA Experiment

We present a multiplexed analog readout electronics system for Skipper-CCDs based on the MIDNA ASIC. It allows for subelectron noise-level operation while maintaining a minimal number of acquisition channels. In addition, it requires low-disk storage and low-bandwidth data transfer with zero added multiplexing time during the simultaneous operation of thousands of channels. We describe the implementation of such a system in a new instrument composed by 16 sensors operated with a two-stage analog multiplexed readout scheme. The instrument is a part of the R&D effort of the OSCURA experiment.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

NASA NTRS1972

Fasteners and fastening techniques: A compilation

Technology on fasteners and fastening devices is presented, as part of NASA's TU program to provide technical information on devices, methods, and techniques resulting from aerospace research. The material is divided into two sections which include: (1) data concerning a selected group of fasteners and concept for fasteners such as locking devices, couplings, and connect and release mechanisms; and (2) discussions on a number of fastening techniques such as those for mounting panel lamps, clamping flange bolts, stretching fasteners, and transferring fuel from a tanker to another vehicle.

Source record↗

NASA NTRS1972

Boundary layer loss sensitivity study using a modified ICRPG turbulent boundary layer computer program

Modifications of the turbulent boundary layer (TBL) computer program refer to a more accurate representation of boundary layer edge conditions, internal calculation of the Prandtl number, a changed friction coefficient relationship, and computation of the performance degradation. Important input parameters of the modified TBL program such as wall temperature distribution, Prandtl number, Stanton number, and velocity profile exponent were changed and the individual effects on significant boundary layer parameters, heat transfer, and performance degradation are described.

Omori, S.↗

NASA NTRS1979

Studies of the acoustic transmission characteristics of coaxial nozzles with inverted velocity profiles: Comprehensive data report

The efficiency of internal noise radiation through a coannular exhaust nozzle with an inverted velocity profile was studied. A preliminary investigation was first undertaken (1) to define the test parameters which influence the internal noise radiation; (2) to develop a test methodology which could realistically be used to examine the effects of the test parameters; and (3) to validate this methodology. The result was the choice of an acoustic impulse as the internal noise source in the jet nozzles. Noise transmission characteristics of a coannular nozzle system were then investigated. In particular, the effects of fan convergence angle, core extension length to annulus height ratio and flow Mach numbers and temperatures were studied. Relevant spectral data only is presented in the form of normalized nozzle transfer function versus nondimensional frequency.

Dean, P. D.↗

NASA NTRS1979

Nature of the ultraviolet absorber in the Venus clouds - Inferences based on Pioneer Venus data

Several photometric measurements of Venus made from the Pioneer Venus orbiter and probes indicate that solar near-ultraviolet radiation is being absorbed throughout much of the main cloud region, but little above the clouds or within the first one or two optical depths. Radiative transfer calculations were carried out to simulate both Pioneer Venus and ground-based data for a number of proposed cloud compositions. This comparison rules out models invoking nitrogen dioxide, meteoritic material, and volatile metals as the source of the ultraviolet absorption. Models involving either small (approximately 1 micrometer) or large (approximately 10 micrometers) sulfur particles have same serious difficulties, while ones invoking sulfur dioxide gas appear to be promising.

Pollack, J. B.↗

NASA NTRS1980

Full-coverage film cooling. II - Heat transfer data and numerical simulation

Experimental research into heat transfer from full-coverage film-cooled surfaces with three injection geometries was described in Part I. This part has two objectives. The first is to present a simple numerical procedure for simulation of heat transfer with full-coverage film cooling. The second objective is to present some of the Stanton number data that was used in Part I of the paper. The data chosen for presentation are the low-Reynolds number, heated-starting-length data for the three injection geometries with five-diameter hole spacing. Sample data sets with high blowing ratio and with ten-diameter hole spacing are also presented. The numerical procedure has been successfully applied to the Stanton number data sets.

Crawford, M. E.↗

NASA NTRS1985

Calculation of three-dimensional, viscous flow through turbomachinery blade passages by parabolic marching

The three-dimensional compressible Navier-Stokes equations are formulated in a rotating coordinate system, so as to include centrifugal and Coriolis forces. The equations are parabolized by using a previously calculated inviscid static pressure field. The thin layer Navier-Stokes approximation, which neglects streamwise diffusion, is used. A body-fitted coordinate system is used. The streamwise momentum equation is uncoupled from the cross-stream momentum equation by using contravariant momentum components, and then using the contravariant velocity components as primary unknowns. To reduce problems with small separated regions, the Reyhner and Flugge-Lotz approximation is used. The energy equation is included to allow for calculation of heat transfer. The flow may be laminar, or a simple eddy-viscosity turbulence may be used. A number of curved ducts and an axial stator were analyzed, including cases for which experimental data are available.

Katsanis, T.↗

NASA NTRS1985

Calculation of three-dimensional, viscous flow through turbomachinery blade passages by parabolic marching

The three-dimensional compressible Navier-Stokes equations are formulated in a rotating coordinate system, so as to include centrifugal and Coriolis forces. The equations are parabolized by using a previously calculated inviscid static pressure field. The thin layer Navier-Stokes approximation, which neglects streamwise diffusion, is used. A body-fitted coordinate system is used. The streamwise momentum equation is uncoupled from the cross-stream momentum equation by using contravariant momentum components, and then using the contravariant velocity components as primary unknowns. To reduce problems with small separating regions, the Reyhner and Flugge-Lotz approximation is used. The energy equation is included to allow for calculation of heat transfer. The flow may be laminar, or a simple eddy-viscosity turbulence may be used. A number of curved ducts and an axial stator were analyzed, including cases for which experimental data are available.

Katsanis, T.↗

NASA NTRS1987

Preliminary aerothermodynamic design method for hypersonic vehicles

Preliminary design methods are presented for vehicle aerothermodynamics. Predictions are made for Shuttle orbiter, a Mach 6 transport vehicle and a high-speed missile configuration. Rapid and accurate methods are discussed for obtaining aerodynamic coefficients and heat transfer rates for laminar and turbulent flows for vehicles at high angles of attack and hypersonic Mach numbers.

Harloff, G. J.↗

NASA NTRS1988

A plan for time-phased incorporation of automation and robotics on the US space station

A plan for the incorporation of Automation and Robotics technology on the Space Station is presented. The time phased introduction of twenty two selected candidates is set forth in accordance with a technology development forecast. Twenty candidates were chosed primarily for their potential to relieve the crew of mundane or dangerous operations and maintenance burdens, thus freeing crew time for mission duties and enhancing safety. Two candidates were chosen based on a potential for increasing the productivity of laboratory experiments and thus directly enhancing the scientific value of the Space Station. A technology assessment for each candidate investigates present state of the art, development timelines including space qualification considerations, and potential for technology transfer to earth applications. Each candidate is evaluated using a crew workload model driven by crew size, number of pressurized U.S. modules and external payloads, which makes it possible to assess the impact of automation during a growth scenario. Costs for each increment of implementation are estimated and accumulated.

Purves, R. B.↗

NASA NTRS1989

Evaluation of Equilibrium Turbulence for a Hypersonic Boundary Layer at Nonadiabatic Wall Conditions

This paper presents an experimental study to characterize the naturally developing compressible turbulent boundary layer produced along a flat plate measuring 9.7 feet long in the NASA Langley 8-Foot High Temperature Tunnel and to determine the test conditions necessary to achieve equilibrium turbulence. The measurements consist of pitot pressure, static pressure, and total temperature distributions in the boundary layer. In addition, surface measurements consisting of heat transfer and pressure distributions were obtained. The tests were conducted at a nominal free-stream Mach number of 6.5, total temperatures of 2700 and 3300 R, and angles of attack of 5 and 13 degrees. The corresponding nominal boundary-layer edge Mach numbers were 6.2 and 5.0. The nominal ratios of adiabatic wall temperature to cold wall temperature were 4.4 and 5.4 and the momentum thickness Reynolds numbers at the boundary layer probe locations ranged from 400 to 7800. The results of this study indicate that momentum thickness Reynolds numbers of at least 4000 are required to obtain an equilibrium turbulent boundary layer in the Langley 8-Foot High Temperature Tunnel. This evaluation is based primarily on the behavior of shape factors inferred from the boundary-layer measurements.

Albertson, Cindy W.↗