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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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

ROSE: A reduced-order scattering emulator for optical models

A new generation of phenomenological optical potentials requires robust calibration and uncertainty quantification, motivating the use of Bayesian statistical methods. These Bayesian methods usually require calculating observables for thousands or even millions of parameter sets, making fast and accurate emulators highly desirable or even essential. Emulating scattering across different energies or with interactions such as optical potentials is challenging because of the nonaffine parameter dependence, meaning the parameters do not all factorize from individual operators. Here we introduce and demonstrate the reduced-order scattering emulator ( ROSE ) framework, a reduced basis emulator that can handle nonaffine problems. ROSE is fully extensible and works within the publicly available band framework software suite for calibration, model mixing, and experimental design. As a demonstration problem, we use ROSE to calibrate a realistic nucleon-target scattering model through the calculation of elastic cross sections. This problem shows the practical value of the ROSE framework for Bayesian uncertainty quantification with controlled trade-offs between emulator speed and accuracy as compared to high-fidelity solvers. Finally, planned extensions of ROSE are discussed.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Unifying femtosecond and picosecond single-pulse magnetic switching in Gd-Fe-Co

Many questions are still open regarding the physical mechanisms behind the magnetic switching in Gd-Fe-Co alloys by single optical pulses. Phenomenological models suggest a femtosecond scale exchange relaxation between sublattice magnetization as the driving mechanism for switching. The recent observation of thermally induced switching in Gd-Fe-Co by using both several picosecond optical laser pulse as well as electric current pulses has questioned this previous understanding. This has raised the question of whether or not the same switching mechanics are acting at the femtosecond and picosecond scales. In this work, we aim at filling this gap in the understanding of the switching mechanisms behind thermal single-pulse switching. To that end, we have studied experimentally thermal single-pulse switching in Gd-Fe-Co alloys, for a wide range of system parameters, such as composition, laser power, and pulse duration. We provide a quantitative description of the switching dynamics using atomistic spin dynamics methods with excellent agreement between the model and our experiments across a wide range of parameters and timescales, ranging from femtoseconds to picoseconds. Furthermore, we find distinct element-specific damping parameters as a key ingredient for switching with long picosecond pulses and argue that switching with pulse durations as long as 15 ps is possible due to a low damping constant of Gd. Our findings can be easily extended to speed up dynamics in other contexts where ferrimagnetic Gd-Fe-Co alloys have been already demonstrated to show fast and energy-efficient processes, e.g., domain-wall motion in a track and spin-orbit torque switching in spintronics devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Optical potentials for the rare-isotope beam era

Abstract We review recent progress and motivate the need for further developments in nuclear optical potentials that are widely used in the theoretical analysis of nucleon elastic scattering and reaction cross sections. In regions of the nuclear chart away from stability, which represent a frontier in nuclear science over the coming decade and which will be probed at new rare-isotope beam facilities worldwide, there is a targeted need to quantify and reduce theoretical reaction model uncertainties, especially with respect to nuclear optical potentials. We first describe the primary physics motivations for an improved description of nuclear reactions involving short-lived isotopes, focusing on its benefits for fundamental science discoveries and applications to medicine, energy, and security. We then outline the various methods in use today to build optical potentials starting from phenomenological, microscopic, and ab initio methods, highlighting in particular, the strengths and weaknesses of each approach. We then discuss publicly-available tools and resources facilitating the propagation of recent progresses in the field to practitioners. Finally, we provide a set of open challenges and recommendations for the field to advance the fundamental science goals of nuclear reaction studies in the rare-isotope beam era. This paper is the outcome of the Facility for Rare Isotope Beams Theory Alliance (FRIB-TA) topical program ‘Optical Potentials in Nuclear Physics’ held in March 2022 at FRIB. Its content is non-exhaustive, was chosen by the participants and reflects their efforts related to optical potentials.

42 ENGINEERING↗
DOE OSTI2024

Photophysics and Carrier Dynamics of Lasing in Quasi-2D Lead Halide Perovskites

Quasi-2D perovskites have recently been extensively studied due to their narrow-bandwidth-tunable emission, solution processability, and applicability as optical gain media. Quasi-2D perovskites are composed of inorganic perovskite crystal layers encapsulated with a bulky organic ligand such as phenylethylammonium, endowing the perovskite with a quantum-well structure and improved stability. In this article, we explore the photophysics of a quasi-2D metal halide perovskite as a promising light-harvesting and emitting medium. We find it exhibits high optical absorption (~10 5 cm -1 ) and an optically pumped amplified spontaneous emission threshold at 623 μJ/cm 2 . We study charge transfer processes in the complex mixed quantum wells of these perovskites through transient absorption and time-resolved photoluminescence measurements and develop a phenomenological model that incorporates optical gain for lasing. Further, while both free carriers and excitons are observed, we show surprisingly that photoluminescence is dominated by excitons despite the relatively small binding energy (~16 meV) of the low-energy band edge. Additionally, we extract the rates of exciton relaxation pathways, revealing a relatively large radiative term of 4.6 x 10 8 s -1 as well as an exciton-exciton annihilation term of 3.6 x 10 -13 cm 3 s -1 that is 3 orders of magnitude smaller than in similar quasi-2D perovskites.

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

A Phenomenological Thermal Spray Wall Interaction Modeling Framework Applied to a High Temperature Ignition Assistant Device

Airborne compression ignition engines must operate with reliable ignition systems to achieve proper ignition at every cycle, particularly at high altitudes. Glow-plug-based ignition-assistant (IA) devices can provide the necessary energy to preheat the fuel and ensure ignitability of the fuel-air mixture. Ignitability of liquid sprays can be facilitated via direct impingement onto the hot IA surface, however this comes with adverse effects on the IA durability. Therefore, optimizing an IA’s design requires detailed understanding of the physics of fuel spray impingement of superheated surfaces. While spray impingement on relatively low wall temperatures has been extensively studied and appropriate numerical models have been proposed through the years, fundamental understanding of high-speed liquid spray impingement on superheated walls is still elusive. This work aims to formulate a phenomenological thermal spray-wall interaction framework for modeling the film-boiling-induced heat transfer, atomization, and dispersion of fuel spray droplets impinging onto a superheated IA device. A qualitative comparison of the new phenomenological model is performed against optical experiments from the literature of an F-24 fuel spray injected onto an IA device located 12 mm away from the injector tip. The temperature of the IA was set at 1400 K. The fuel injection pressure was 400 bar, while the ambient gas pressure and temperature were 30 bar and 800 K, respectively. The performance of the phenomenological model is evaluated in comparison with two other state-of-art models from the literature. A qualitative analysis of the different spray and fuel-air mixture characteristics is performed to outline the differences in the predictions offered by the new phenomenological model and the two state-of-art spray-wall interaction models.

droplet dispersion↗
DOE OSTI2023

Uncertainty-quantified phenomenological optical potentials for single-nucleon scattering

Optical-model potentials (OMPs) continue to play a key role in nuclear reaction calculations. However, the uncertainty of phenomenological OMPs in widespread use—inherent to any parametric model trained on data—has not been fully characterized, and its impact on downstream users of OMPs remains unclear. Here we assign well-calibrated uncertainties for two representative global OMPs, those of Koning-Delaroche and Chapel Hill '89, using Markov-chain Monte Carlo for parameter inference. By comparing the canonical versions of these OMPs against the experimental data originally used to constrain them, we show how a lack of outlier rejection and a systematic underestimation of experimental uncertainties contributes to bias of, and overconfidence in, best-fit parameter values. Our updated, uncertainty-quantified versions of these OMPs address these issues and yield complete covariance information for potential parameters. Scattering predictions generated from our ensembles show improved performance both against the original training corpora of experimental data and against a new “test” corpus comprising many of the experimental single-nucleon scattering data collected over the last twenty years. Finally, we apply our uncertainty-quantified OMPs to two case studies of application-relevant cross sections. We conclude that, for many common applications of OMPs, including OMP uncertainty should become standard practice. Furthermore, to facilitate their immediate use, digital versions of our updated OMPs and related tools for forward uncertainty propagation are included as Supplemental Material.

150 ≤ A ≤ 189↗
DOE OSTI2023

Quantifying uncertainties due to optical potentials in one-neutron knockout reactions

One-neutron knockout reactions have been widely used to extract information about the single-particle structure of nuclei from the valley of stability to the drip lines. The interpretation of knockout data relies on reaction models, where the uncertainties are typically not accounted for. In this work, we quantify uncertainties of optical potentials used in these reaction models and propagate them, for the first time, to knockout observables using a Bayesian analysis. We study two reactions in the present paper, the first of which involves a loosely bound halo projectile, 11 Be, and the second a tightly bound projectile, 12 C. We first quantify the parametric uncertainties associated with phenomenological optical potentials. Complementing this approach, we also quantify the model uncertainties associated with the chiral forces that can be used to construct microscopic optical potentials. For the phenomenological study, we investigate the impact of the imaginary terms of the optical potential on the breakup and stripping components of the knockout cross sections as well as the impact of the angular range. For the 11 Be case, the theoretical uncertainty from the phenomenological method is on the order of the experimental uncertainty of the knockout observables; however, for the 12 C case, the theoretical uncertainty is significantly larger. Additionally, the widths of the uncertainty bands for the knockout observables obtained for the microscopic study and the phenomenological approach are of similar orders of magnitude. Based on this work we conclude that structure information inferred from the ratio of the knockout cross sections will carry a theoretical uncertainty of at least 20% for halo nuclei and at least 40% for tightly bound nuclei.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Bayesian analysis of the 86 Sr ⁢(𝛼,𝛼) reaction to constrain the 86 Sr ⁢(𝛼,𝑛) cross section at astrophysical energies

The alpha optical model potential (𝛼-OMP ) is a phenomenological approach used to describe elastic scattering where multiple reaction channels are open. It is one of the most critical inputs for the calculation of thermonuclear reaction rates in explosive stellar environments, but uncertainties within the 𝛼-OMP lead to imprecise predictions hindering comparisons between calculations and observations. In order to improve the precision of the 𝛼-OMP, additional nuclear physics data are required. In this paper, a measurement of the 86 Sr (𝛼, 𝛼) elastic scattering cross section at multiple energies is reported. Here, a local optical potential is constructed via a fully Bayesian analysis of the elastic scattering data. The resulting uncertainties on the low-energy cross sections relevant to nuclear astrophysics are then calculated and shown to be on the order of 50%.

59 ≤ A ≤ 89↗
DOE OSTI2022

Charge Delocalization and Vibronic Couplings in Quadrupolar Squaraine Dyes

Squaraines are prototypical quadrupolar charge-transfer chromophores that have recently attracted much attention as building blocks for solution-processed photovoltaics, fluorescent probes with large two-photon absorption cross sections, and aggregates with large circular dichroism. Their optical properties are often rationalized in terms of phenomenological essential state models, considering the coupling of two zwitterionic excited states to a neutral ground state. As a result, optical transitions to the lowest S 1 excited state are one-photon allowed, whereas the next higher S 2 state can only be accessed by two-photon transitions. A further implication of these models is a substantial reduction of vibronic coupling to the ubiquitous high-frequency vinyl-stretching modes of organic materials. Here, in this study, we combine time-resolved vibrational spectroscopy, two-dimensional electronic spectroscopy, and quantum-chemical simulations to test and rationalize these predictions for nonaggregated molecules. We find small Huang–Rhys factors below 0.01 for the high-frequency, 1500 cm –1 modes in particular, as well as a noticeable reduction for those of lower frequency modes in general for the electronic S 0 → S 1 transition. The two-photon allowed state S 2 is well separated energetically from S 1 and has weak vibronic signatures as well. Thus, the resulting pronounced concentration of the oscillator strength in a narrow region relevant to the lowest electronic transition makes squaraines and their aggregates exceptionally interesting for strong and ultrastrong coupling of excitons to localized light modes in external resonators with chiral properties that can largely be controlled by the molecular architecture.

36 MATERIALS SCIENCE↗
NASA NTRS1986

Mathematical modelling of solar ultraviolet radiation induced optical degradation in anodized aluminum

In the design of spacecraft for proper thermal balance, accurate information on the long-term optical behavior of the spacecraft outer skin materials is necessary. A phenomenological model for such behavior is given. The underlying principles are explained and some examples are given of the model's fit to actual measurements under simulated Earth-orbit conditions. Comments are given on the applicability of the model to materials testing and thermal modelling.

Ruley, John D.↗
DOE OSTI2026

Time-resolved spray characterization via unified optical flow and binarization technique

This work leverages an unsupervised machine learning and advanced image processing techniques to characterize the breakup of fuel sprays in a small-scale combustor under reacting conditions, providing valuable insights into near-nozzle flow phenomenology. The proposed methodology integrates an improved optical flow model on a convolutional neural network to extract flow vectors with a binarization technique to assess droplets’ size and shape across the region of interest. The velocimetry approach demonstrates superior performance compared to a state-of-the-art optical flow model when applied to high-speed X-ray phase contrast spray images, achieving more accurate and reliable flow predictions. Moreover, breakup processes are quantified by breakup length and sphericity in accordance with velocity estimations, allowing a more complete characterization of the flow. This study establishes a robust methodology for analyzing spray morphology and primary breakup in compact combustors, contributing valuable means of understanding and optimizing fuel spray behavior in advanced combustion systems.

42 ENGINEERING↗
DOE OSTI2025

Uncertainty quantification of optical models in fission fragment deexcitation

Here, we take the first step towards incorporating compound nuclear observables at astrophysically relevant energies into the experimental evidence used to constrain optical models, by propagating the uncertainty in two global optical potentials, one phenomenological and one microscopic, to correlated fission observables using the Monte Carlo Hauser-Feshbach formalism. We compare to a wide range of historic and recent experimental fission measurements, and discuss in detail regions of disagreement. We find that the parametric optical model uncertainty in neutron-fragment correlated observables involving neutron energy is significant. On the other hand, we observe that other experimental features, particularly neutron-fragment correlations near the 132 Sn shell closure and the high energy component of neutron spectra, are unlikely to be explained by the optical potential, and will require further experimental and theoretical effort to explain.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1990

Optical and UV spectra of RS CVn stars

The observed phenomenology in RS CVn and related binary systems is considered in terms of its modeling according to solar activity by examining UV and optical spectroscopy. Current data are examined to validate the existence of cool starspots, plage, prominences, and flares, as well as to determine the consistency of spatial correlations given by these data. RS CVn stars show spots at or near the poles, contrasting the low latitudes of solar spots; plage appears to be associated with cool spots on BY Draconis-like systems; plage and prominences, although identified as distinct phenomena, are theorized to be the same event in some cases. More spectroscopic and photometric observations are proposed to identify the detailed structure and locations of spots. UV and visible data are also required to distinguish plage regions from flare variations as well as determine the relation of extended structures to starspot and plage phenomena in RS CVn systems.

Ramsey, Lawrence W.↗
NASA NTRS2012

Active Mirror Predictive and Requirements Verification Software (AMP-ReVS)

This software is designed to predict large active mirror performance at various stages in the fabrication lifecycle of the mirror. It was developed for 1-meter class powered mirrors for astronomical purposes, but is extensible to other geometries. The package accepts finite element model (FEM) inputs and laboratory measured data for large optical-quality mirrors with active figure control. It computes phenomenological contributions to the surface figure error using several built-in optimization techniques. These phenomena include stresses induced in the mirror by the manufacturing process and the support structure, the test procedure, high spatial frequency errors introduced by the polishing process, and other process-dependent deleterious effects due to light-weighting of the mirror. Then, depending on the maturity of the mirror, it either predicts the best surface figure error that the mirror will attain, or it verifies that the requirements for the error sources have been met once the best surface figure error has been measured. The unique feature of this software is that it ties together physical phenomenology with wavefront sensing and control techniques and various optimization methods including convex optimization, Kalman filtering, and quadratic programming to both generate predictive models and to do requirements verification. This software combines three distinct disciplines: wavefront control, predictive models based on FEM, and requirements verification using measured data in a robust, reusable code that is applicable to any large optics for ground and space telescopes. The software also includes state-of-the-art wavefront control algorithms that allow closed-loop performance to be computed. It allows for quantitative trade studies to be performed for optical systems engineering, including computing the best surface figure error under various testing and operating conditions. After the mirror manufacturing process and testing have been completed, the software package can be used to verify that the underlying requirements have been met.

Basinger, Scott A.↗
DOE OSTI2020

Neutron elastic scattering on calcium isotopes from chiral nuclear optical potentials

We formulate microscopic neutron-nucleus optical potentials from many-body perturbation theory based on chiral two- and three-body forces. The neutron self-energy is first calculated in homogeneous matter to second order in perturbation theory, which gives the central real and imaginary terms of the optical potential. Here, the real spin-orbit term is calculated separately from the density matrix expansion using the same chiral interaction as in the self-energy. Finally, the full neutron-nucleus optical potential is derived within the improved local density approximation utilizing mean-field models consistent with the chiral nuclear force employed. We compare the results of the microscopic calculations to phenomenological models and experimental data up to projectile energies of E = 200 MeV. Experimental elastic differential scattering cross sections and vector analyzing powers are generally well reproduced by the chiral optical potential, but we find that total cross sections are overestimated at high energies.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

A transient site balance model for atomic layer etching

We present a transient site balance model of plasma-assisted atomic layer etching of silicon (Si) with alternating exposure to chlorine gas (Cl 2 ) and argon ions (Ar + ). Molecular dynamics (MD) simulation results are used to provide parameters for the model. The model couples the dynamics of a top monolayer surface region ('top layer') and a perfectly mixed subsurface region ('mixed layer'). The differential equations describing the rates of change of the Cl coverage in the two layers are transient mass balances. Model predictions include Cl coverages and rates of etching of various species from the surface as a function of Cl 2 or Ar + fluence. The simplified phenomenological model reproduces the MD simulation results well over a range of conditions. Comparing model predictions directly to experimental optical emission spectroscopy data, as reported in a previous paper, provides further evidence of the accuracy of the model.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS1972

Fourier plane filters

An electrically addressed liquid crystal Fourier plane filter capable of real time optical image processing is described. The filter consists of two parts: a wedge filter having forty 9 deg segments and a ring filter having twenty concentric rings in a one inch diameter active area. Transmission of the filter in the off (transparent) state exceeds fifty percent. By using polarizing optics, contrast as high as 10,000:1 can be achieved at voltages compatible with FET switching technology. A phenomenological model for the dynamic scattering is presented for this special case. The filter is designed to be operated from a computer and is addressed by a seven bit binary word which includes an on or off command and selects any one of the twenty rings or twenty wedge pairs. The overall system uses addressable latches so that once an element is in a specified state, it will remain there until a change of state command is received. The drive for the liquid crystal filter is ? 30 V peak at 30 Hz to 70 Hz. These parameters give a rise time for the scattering of 20 msec and a decay time of 80 to 100 msec.

Oliver, D. S.↗