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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 1,477 records · Page 82
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Determination of excited state molecular structures from time-resolved gas-phase X-ray scattering

We present a comprehensive investigation of a recently introduced method to determine transient structures of molecules in excited electronic states with sub-ångstrom resolution from time-resolved gas-phase scattering signals. The method, which is examined using time-resolved X-ray scattering data measured on the molecule N-methylmorpholine (NMM) at the Linac Coherent Light Source (LCLS), compares the experimentally measured scattering patterns against the simulated patterns corresponding to a large pool of molecular structures to determine the full set of structural parameters. In addition, we examine the influence of vibrational state distributions and find the effect negligible within the current experimental detection limits, despite that the molecules have a comparatively high internal vibrational energy. Here, the excited state structures determined using three structure pools generated using three different computational methods are in good agreement, demonstrating that the procedure is largely independent of the computational chemistry method employed as long as the pool is sufficiently expansive in the vicinity of the sought structure and dense enough to yield good matches to the experimental patterns.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2023

Ballistic photocurrent driven by optical phonon modes in a polaronic ferroelectric

In this study, we investigate the effect of local electron-phonon coupling on nonlinear optical conductivity in an interacting ferroelectric system. Using real-time simulations, we show an enhancement in nonlinear conductivity under linearly polarized light due to generation of the phonon-assisted ballistic current in addition to the injection current generated by electron-hole pairs. The optically excited phonon modes generate an asymmetric carrier distribution that causes a strong directional ballistic current. The ballistic current enhances the photocurrent several times at above band-gap excitation frequencies and is sublinearly dependent on the excitation intensity. This strong phonon-assisted zero-frequency directional ballistic current demonstrates an alternative way to boost the bulk photovoltaic effect (BPVE) in electronic ferroelectric materials with strong local electron-phonon coupling.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Enhancement of vibrationally assisted energy transfer by proximity to exceptional points, probed by fluorescence-detected vibrational spectroscopy

Emulation of energy transfer processes in natural systems on quantum platforms can further our understanding of complex dynamics in nature. One notable example is the demonstration of vibrationally assisted energy transfer (VAET) on a trapped-ion quantum emulator, which offers insights for the energetics of light harvesting. In this work, we expand the study of VAET simulation with trapped ions to a non-Hermitian quantum system comprising a 𝒫⁢𝑇-symmetric chromophore dimer weakly coupled to a vibrational mode. We first characterize exceptional points (EPs) and non-Hermitian features of the excitation energy transfer processes in the absence of the vibration, finding a degenerate pair of second-order EPs. Exploring the non-Hermitian dynamics of the whole system including vibrations, we find that energy transfer accompanied by absorption of phonons from a vibrational mode can be significantly enhanced near such a degenerate EP. Our calculations reveal a unique spectral feature accompanying the coalescing of eigenstates and eigenenergies that provides a unique approach to probe the degenerate EP by fluorescence-detected vibrational spectroscopy. Enhancement of the VAET process near the EP is found to be due to maximal favorability of phonon absorption at the degenerate EP, enabling multiple simultaneous excitations. Our work on improving VAET processes in non-Hermitian quantum systems paves the way for leveraging non-Hermiticity in quantum dynamics related to excitation energy transfer.

Non-Hermitian systems↗
DOE OSTI2018

Two-Layer Anti-Reflection Coatings with Optimized Sub-Bandgap Reflection for Solar Modules

The efficiency of a crystalline silicon solar module decreases as its operating temperature rises. Module cooling is possible via selective reflection of sub-bandgap photons so that they are not parasitically absorbed. Selecting from a library of common dielectrics, we numerically optimize the design of two-layer mirrors at the outer glass surface of a crystalline Si solar cell module. The mirrors are designed to maximize the annual energy yield of a module by both reflecting light below the bandgap and enhancing the transmission of light above the bandgap. Combined ray-tracing and finite element simulations determine the power output and temperature of the module over time. Since any two-layer mirror would replace a conventional single-layer glass anti-reflection coating on the module glass, we study the ability of a two-layer structure to improve on a single-layer coating. The best two-layer designs improve the annual energy yield over a module with a glass anti-reflection coating and reduce the module operating temperature.

14 SOLAR ENERGY↗
DOE OSTI2025

A continuous calibration of the ATLAS flavour-tagging classifiers via optimal transportation maps

A calibration of the ATLAS flavour-tagging algorithms using a new calibration procedure based on optimal transportation maps is presented. Simultaneous, continuous corrections to the b-jet, c-jet, and light-flavour jet classification probabilities from jet-tagging algorithms in simulation are derived for b-jets using $t\bar{t} \rightarrow e\mu \nu \nu bb$ data. After application of the derived calibration maps, closure between simulation and observation is achieved for jet flavour observables used in ATLAS analyses of Large Hadron Collider (LHC) Run 2 proton-proton collision data. This continuous calibration opens up new possibilities for the future use of jet flavour information in LHC analyses and also serves as a guide for deriving high-dimensional corrections to simulation via transportation maps, an important development for a broad range of inference tasks.

Aad, G. [Aix-Marseille Université] (ORCID:00000002↗
DOE OSTI2018

The MELCOR Plot File Format

This work provides a detailed explanation of the MELCOR Plot File format. MELCOR is a fully integrated, engineering-level computer code that models the progression of severe accidents in light water reactor nuclear power plants, and it primarily exports its simulation data to a binary file in the Plot File format. This work documents the Plot File's overall structure and the data types of exported information. The process of interpreting and associating time series information with MELCOR's Plot Variables for complete time histories is also presented. The format and meaning of time-independent information, called Special information, is also discussed.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2020

Assessment of Grizzly Capabilities for Reactor Pressure Vessels and Reinforced Concrete Structures

Over the last several years, capabilities to simulate the progression and effects of degradation in critical structures in light water reactor (LWR) nuclear power plants have been under development in the Grizzly code. Age-related material degradation is important for a number of systems in LWRs, but the main focus for Grizzly development has been on reactor pressure vessels (RPVs) and concrete structures because of their central role and the difficulty of replacement of these structures if they are found to be degraded to an unacceptable degree. The capabilities for analyzing both RPVs and concrete structures in Grizzly have reached a point where the feature sets are sufficiently complete to perform credible analyses of those types of structures. Because of this, the emphasis has shifted from foundational development to assessing the accuracy of these modeling capabilities on representative problems of interest and on improving the physical basis of those models to improve their ability to predict the actual response of those structural systems. This report documents a first set of test cases that have been developed to assess the Grizzly code on real-world problems for these two types of structures. For RPVs, these test cases consist of a set of benchmark problems where Grizzly is compared to another code. For concrete structures, a set of models of experimental specimens designed to characterize the multidimensional swelling response of reinforced concrete members due to alkali-silica reaction (ASR) has been developed and compared with experimental results. Both the RPV and concrete test cases developed here are much more computationally intensive than the small regression tests that are used in the testing that Grizzly undergoes every time a proposed set of changes is made to ensure that those changes do not adversely affect previously established behavior. A system for regularly running these large problems to monitor the behavior of the code as it is developed has been instituted. While these test cases generally indicate good comparison with the benchmark results, they also indicate areas where further development is warranted.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2024

Cognitive Grid Optimization

This project laid the foundation to include a security constrained economic dispatch (SCED) within one of the leading simulators which is used to train system operators who keep the lights on for over 150 million people in USA. The SCED is designed to handle very high penetrations of renewable generation as well as battery storage. As a follow on the this project, a Trusted Source Model of the North American Electric Interconnections will be built from public GIS data. The various North American Markets will be emulated. This Trusted Source Model will grow the software developers for the next generation of power applications that are needed to transition to all green generation while everything is electrified.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2026

A Multiphysics Evaluation of Annular Uranium-Zirconium Metallic Fuels [Poster]

This study examines the performance of U-10Zr annular metallic fuel rodlets which were experimentally evaluated as part of the Advanced Fuels Campaign (AFC). The AFC mission is to develop novel fuel technologies and facilitate the implementation of those technologies by industry partners. A key objective is to improve steady-state and transient performance over current fuel types. The experiments of interest in this study included annular metallic U-Zr fuel rodlets within HT-9 cladding which were placed in SS-316 capsules and inserted in the Advanced Test Reactor (ATR). Certain mechanical and thermal conditions cannot be directly evaluated through experiments and fuel performance modeling is used to shed light on this evolution over time. In this study, BISON Multiphysics simulations are leveraged to investigate the state of the fuel system throughout and after the experimental conditions.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2026

Fuel Performance Modeling Internship Final Presentation

This study examines the performance of U-Zr and U-Pd-Zr annular metallic fuel rodlets and details the current status of modeling efforts regarding U-Pu-Zr solid metallic fuel rodlets which were experimentally evaluated as part of the Advanced Fuels Campaign (AFC). The AFC mission is to develop novel fuel technologies and facilitate the implementation of those technologies by industry partners. A key objective is to improve steady-state and transient performance over current fuel types. The experiments of interest in this study included metallic fuel rodlets within HT-9 cladding which were placed in SS-316 capsules and inserted in the Advanced Test Reactor (ATR). Certain mechanical and thermal conditions cannot be directly evaluated through experiments and fuel performance modeling is used to shed light on this evolution over time. In this study, BISON Multiphysics simulations are leveraged to investigate the state of the fuel system throughout and after the experimental conditions.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

In Situ Nano-Indentation of a Gold Sub-Micrometric Particle Imaged by Multi-Wavelength Bragg Coherent X-ray Diffraction

The microstructure of a sub-micrometric gold crystal during nanoindentation is visualized by in situ multi-wavelength Bragg coherent X-ray diffraction imaging. The gold crystal is indented using a custom-built atomic force microscope. A band of deformation attributed to a shear band oriented along the (221) lattice plane is nucleated at the lower left corner of the crystal and propagates towards the crystal center with increasing applied mechanical load. After complete unloading, an almost strain-free and defect-free crystal is left behind, demonstrating a pseudo-elastic behavior that can only be studied by in situ imaging while it is invisible to ex situ examinations. The recovery is probably associated with reversible dislocations nucleation/annihilation at the side surface of the particle and at the particle-substrate interface, a behavior that has been predicted by atomistic simulations. The full recovery of the particle upon unloading sheds new light on extraordinary mechanical properties of metal nanoparticles obtained by solid-state dewetting.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Models of the Hydrodynamic Histories of Post-AGB Stars. I. Multiflow Shaping of OH 231.8+04.2

We present a detailed hydrodynamic model that matches the present structure of the well-observed preplanetary nebula (“pPN”) OH 231.8+04.2 (“OH231”). The purpose of the model is to present a physically justified and coherent picture of its evolutionary history from about 100 years from the start of the formation of its complex outer structures to the present. We have adopted a set of initial conditions that are heavily constrained by high-quality observations of its present structure and kinematics. The shaping of the nebula occurs while the densities of the flows are “light,” i.e., less than the surrounding AGB-wind environment. The simulations show that pairs of essentially coeval clumps and sprays of the same extent and density, but different outflow speeds, sculpted both the pair of thin axial flow “or spine” and the bulbs. The total ejected mass and momentum in the best-fit model are surprisingly large—3 M {sub ⊙} and 2.2 × 10{sup 41} gm cm s{sup −1}, respectively—however, these values are reduced by up to a factor of 10 in other models that fit the data almost as well. Our ultimate goal is to combine the present model results of masses, momenta, flow speeds, and flow geometries for OH231 with those of other models to be published in the future in order to find common attributes of their ejection histories.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

On the Link between the Release of Solar Energetic Particles Measured at Widespread Heliolongitudes and the Properties of the Associated Coronal Shocks

Under the paradigm that the main agents in the acceleration of solar energetic particles (SEPs) are shocks initially driven by coronal mass ejections, we analyze whether the properties of the shocks in the corona inferred from combining extreme-ultraviolet (EUV) and white-light (WL) observations from multiple vantage points together with magnetohydrodynamic (MHD) simulations of the corona can be used to determine the release of SEPs into different regions of the heliosphere and hence determine the longitudinal extent of the SEP events. We analyze the SEP events observed on 2011 November 3, 2013 April 11, and 2014 February 25 over a wide range of heliolongitudes. MHD simulations provide the characteristics of the background medium where shocks propagate, in particular the Alfvén and sound speed profiles that allow us to determine both the extent of the EUV waves in the low corona and the fast magnetosonic Mach number ( M {sub FM}) of the shocks. The extent of the EUV waves in the low corona is controlled by this background medium and does not coincide with the extent of the SEP events in the heliosphere. Within the uncertainties of (i) the extent and speed of the shock inferred from EUV and WL images and (ii) the assumptions made in the MHD models, we follow the evolution of M {sub FM} at the region of the shock magnetically connected to each spacecraft. The estimated release times of the first SEPs measured by each spacecraft does not coincide with the time when the M {sub FM} at this region exceeds a given threshold.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

A Stillinger-Weber Potential for InGaN

Reducing defects in InGaN films deposited on GaN substrates has been critical to fill the “green” gap for solid-state lighting applications. To enable researchers to use molecular dynamics vapor deposition simulations to explores ways to reduce defects in InGaN films, we have developed and characterized a Stillinger-Weber potential for InGaN. We show that this potential reproduces the experimental atomic volume, cohesive energy, and bulk modulus of the equilibrium wurtzite / zinc-blende phases of both InN and GaN. Most importantly, the potential captures the stability of the correct phase of InGaN compounds against a variety of other elemental, alloy, and compound configurations. Lastly, this is validated by the potential’s ability to predict crystalline growth of stoichiometric wurtzite and zinc-blende In x Ga 1-x N compounds during vapor deposition simulations where adatoms are randomly injected to the growth surface.

36 MATERIALS SCIENCE↗
NASA NTRS1972

Soldering iron temperature indicator

Thermocouple implanted in metal mass simulates heat transfer characteristics of connection which is to be soldered. Light signals indicate whether temperature is right, too high, or too low.

Baker, C. D.↗
NASA NTRS1973

Optical filtering for star trackers

The optimization of optical filtering was investigated for tracking faint stars, down to the fifth magnitude. The effective wavelength and bandwidth for tracking pre-selected guide stars are discussed along with the results of an all-electronic tracker with a star tracking photomultiplier, which was tested with a simulated second magnitude star. Tables which give the sum of zodiacal light and galactic background light over the entire sky for intervals of five degrees in declination, and twenty minutes in right ascension are included.

Wilson, R. E.↗
NASA NTRS1982

Computed laser backscattering from turbid liquids - Comparison with laboratory results

A recently developed semianalytic Monte Carlo radiative transfer model applicable to oceanographic lidar systems (SALMON) has been used to simulate a series of laboratory experiments studying the backscatter of laser light from dispersions of Teflon spheres. Results obtained with SALMON, using best estimates of pertinent optical parameters, compared quite well with experimental data in both a qualitative and quantitative sense, with the largest relative discrepancies being approximately 30%. The results firmly establish the validity of SALMON in studying the performance of real oceanographic lidar systems.

Poole, L. R.↗
NASA NTRS1987

Light hydrocarbons from plasma discharge in H2-He-CH4 - First results and Uranian auroral chemistry

The production of light hydrocarbons by precipitating magnetospheric electrons in the Uranian stratosphere is simulated in laboratory experiments. The products of continuous-flow glow discharges of H2-He-CH4 mixtures containing 0.0012 or 0.022 mol pct CH4 at pressures 0.63-57 mbar are trapped at 77 K, measured manometrically, and identified by gas chromatography and mass spectroscopy; the results are presented in tables and characterized in detail. The globally averaged rate for the production of higher hydrocarbons by this mechanism on Uranus is estimated as 3 x 10 to the 6th C/sq cm sec and shown to be similar to that for photochemical production, while the local rate for the auroral zones is significantly higher than the corresponding photochemical rate. A decrease in yield with increasing molecular complexity is also noted.

Thompson, W. Reid↗