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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 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Connecting Femtosecond Transient Absorption Microscopy with Spatially Coregistered Time Averaged Optical Imaging Modalities

Multimodal all-optical imaging involving coregistered femtosecond transient absorption microscopy (TAM), time-integrated photoluminescence (PL), and steady-state modalities such as confocal reflectance and transmission offers an appealing approach to gain a comprehensive understanding of complex electronic excited-state phenomena in spatially heterogeneous systems. A unique combination of these modalities allows us to unravel not only the competing electronic excited-state dynamical processes but also the underlying morphological information with simultaneous high temporal and spatial resolution. However, correlating the various images obtained from time-resolved and time-independent modalities is generally nontrivial and particularly challenging when the electronic dynamics under study evolve in both time and space. Here, we demonstrate a new approach for rationally correlating time-resolved microscopy with coregistered time-integrated or steady-state modalities. Specifically, our approach involves an extended global lifetime analysis of the time-resolved microscopic data set to separate distinct dynamical processes taking place on commensurate time scales, and the resulting decay-associated amplitude maps (DAAMs) were applied to explore correlations with the images acquired using time-independent modalities. The feasibility of our approach was validated through analyzing a multimodal data set acquired from a thin film of chloride-containing mixed lead halide perovskites (CH 3 NH 3 PbI 3–x Cl x ) using femtosecond transient absorption, time-integrated PL, and confocal reflectance microscopies. Analysis of the results obtained enable us to gain new insight into the complex ultrafast relaxation dynamics in this highly heterogeneous system.

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

Fullerene-like defects in high-temperature neutron-irradiated nuclear graphite

Irradiation-induced defect evolution in graphite is particularly important for its application in graphite-moderated nuclear reactors. The evolution of defects directly influences macroscopically observed property changes in irradiated nuclear graphite which, in turn, can govern the lifetime of graphite components. This article reports novel defect structures and the irradiation response of microstructural features occurring in high-temperature irradiated nuclear graphite IG-110. High resolution transmission electron microscopy (HRTEM) was used to characterize specimens neutron-irradiated at a high temperature (≥ 800°C) at doses of 1.73 and 3.56 atomic displacements per atom (dpa). Concentric shelled and fullerene-like defects were found to result in swelling along the c-axis and contraction along the a/b-axis of crystallites. Furthermore, such defects are shown to occur within, and partially fill, Mrozowski cracks prior to turnaround dose. In addition, in situ TEM under similar irradiation conditions was used to capture the real-time dynamic evolution of defects, providing unambiguous analysis of the evolution of the graphite structures during irradiation. Here, the results suggest the mainstream theory for radiation damage in nuclear graphite (which assumes additional basal plane formation as the sole reason) to be an incorrect interpretation of defect evolution contributing to irradiation-induced property changes at higher temperatures.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2025

Regional Source-Type Discrimination Using Nonlinear Alignment Algorithms

The discrimination problem in seismology aims to accurately classify different underground source types based on local, regional, and/or teleseismic observations of ground motion. Typical discriminant approaches are rooted in fundamental, physics-based differences in radiation pattern or wave excitation, which can be frequency-dependent and may not make use of the full waveform. In this article, we explore whether phase and amplitude distances derived from dynamic time warping (DTW) and elastic shape analysis (ESA) can inform event discrimination. We demonstrate the ability to distinguish underground point sources using synthetic waveforms calculated for a 1D Earth model and various source mechanisms. We then apply the method to recorded data from events in the Korean Peninsula, which includes declared nuclear explosions, a collapse event, and naturally occurring earthquakes. Phase and amplitude distances derived from DTW and ESA are then used to classify the event types via dendrogram and k-nearest-neighbor clustering analyses. Using information from the full waveform, we show how different underground sources can be distinguished at regional distances. We highlight the potential of these nonlinear alignment algorithms for discrimination and comment on ways we can extend the framework presented here.

58 GEOSCIENCES↗
DOE OSTI2021

Validation and Verification for INL Modelica-based TEDS models Via Experimental Results

This report provides an overview on the verification and validation (V&V) of the Thermal Energy Distribution System (TEDS) model developed in the Modelica process modeling ecosystem using experimental data. Model development has led to the creation of a dynamic process model of the experimental TEDS facility housed within the Energy Systems Laboratory (ESL) at Idaho National Laboratory (INL). The model was then used during the preconstruction phase of the experimental effort to inform experimental design (e.g., insulation requirements, bypass line placement, expected performance of components) and to test innovative control schemes prior to the initial operation. The TEDS model developed in Modelica includes the primary components of the TEDS experimental unit: a 200kW Chromalox heater; a single-tank packed-bed thermal energy storage system filled with 0.125-inch alumina (Al2O3) beads; an ethylene-glycol-to-Therminol-66 heat exchanger; system piping; five control valves; and all associated temperature, pressure, and volumetric flow sensors. Using the Institute of Electrical and Electronics Engineers (IEEE) V&V methodologies, considered the gold standard in the engineering field, the model was verified using a combination of static analysis, spatial convergence, and regression tests. Then using dynamic time warping (DTW) initial runs to validate and tune the TEDS model versus the experiment were conducted. This tuning method was accomplished using the INL Risk Analysis Virtual ENvironment (RAVEN) software package. Tuning is required to account for physical phenomena that are less understood within the empirical heat transfer correlations. Through the commencement of this work, a systems-level model of TEDS with associated control systems, sensors, piping diameters, and component capabilities has been created. This model was utilized in the pre-experimental phase to inform system design, insulation thicknesses, and potential control schemes to operate the system effectively and safely. Then, initial experimental startup and operational data were used to demonstrate the validation and tuning methodology. This process demonstrates the classical two-step approach of a model informing experimental design followed by the experiment validation and tuning the model.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2024

Applications of LIF to Document Natural Variability of Chlorophyll Content and Cu Uptake in Moss

Chlorophyll has long been used as a natural indicator of plant health and photosynthetic efficiency. Laser-induced fluorescence (LIF) is an emerging technique for understanding broad spectrum organic processes and has more recently been used to monitor chlorophyll response in plants. Previous work has focused on developing a LIF technique for imaging moss mats to identify metal contamination with the current focus shifting toward application to moss fronds and aiding sample collection for chemical analysis. Two laser systems (CoCoBi a Nd:YGa pulsed laser system and Chl-SL with two blue continuous semiconductor diodes) were used to collect images of moss fronds exposed to increasing levels of Cu (1, 10, and 100 nmol/cm 2 ) using a CMOS camera. The best methods for the preprocessing of images were conducted before the analysis of fluorescence signatures were compared to a control. The Chl-SL system performed better than the CoCoBi, with dynamic time warping (DTW) proving the most effective for image analysis. Manual thresholding to remove lower decimal code values improved the data distributions and proved whether using one or two fronds in an image was more advantageous. A higher DTW difference from the control correlated to lower chlorophyll a/b ratios and a higher metal content, indicating that LIF, with the aid of image processing, can be an effective technique for identifying Cu contamination shortly after an event.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Dynamic Modeling and Simulation of a Subcritical Coal-Fired Power Plant under Load-Following Conditions

Dynamic models for power plants that capture realistic general process trends and effects of manipulated variables are needed to improve load-following, while minimizing carbon footprint. In this work, a dynamic modeling approach and simulation results for subcritical coal-fired power plant components are presented. These encompass simulation of the dynamics in the fireside, including the effects of fuel, air combustion, and the dynamics of the entire waterside and power generation sections. This model development enables the simulation and analysis of the important short and long-time scale dynamics of components such as heaters, evaporative loop, and power generation units. Furthermore, additional variables in the power generation section are introduced to improve model accuracy, extending the prediction capability of subcritical power plant models and opening new opportunities for research in operator training, optimization, and advanced model-based controller design that are based on these models. The change in process gain for different ramp rates associated with disturbance signals that affect process variables is also explored and a correlation developed. This provides opportunities to study disturbance rejection control implementation and adaptation for scenarios with such variations in ramp rates. The prediction capabilities of selected components are compared to data available in literature, with the obtained root mean squared error ranges that reflect the model performance and quality of predictions.

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

Experimentation in Exploring Photovoltaic Inverter Dynamics Under Different Irradiance Levels Through a Data-Driven Approach

As conventional direct connections of synchronous generators are being phased out, inverter-based resources (IBRs) with grid support functions are increasingly being integrated into power systems. This transition requires the development of accurate dynamic models for IBRs to predict how power systems will adapt to varying levels of IBRs penetration, establish grid code requirements, and ensure compliance. Here, this study introduces an active probing signal-based data-driven modeling technique to accurately derive the dynamics model of a smart photovoltaic inverter operating in Volt-Watt and Freq-Watt modes, in compliance with the IEEE 1547–2018 standard. The paper focuses on investigating how the dynamics of the PV inverter model respond to fluctuations in solar irradiance, utilizing real-time digital simulator experimentation. The experimental analysis demonstrates that the amplitude of dynamics fluctuates with changes in irradiance across both operational modes and confirms the active power’s dependence on irradiance levels. Furthermore, the nature of inverter dynamics varies distinctly between the different modes of activation. Critically, our findings indicate that dynamic models require DC-gain adjustments to accommodate contrasting irradiance levels, highlighting a negative gradient linear relationship between the DC-gain of each model and the irradiance.

14 SOLAR ENERGY↗
DOE OSTI2024

Dynamic Scaling Analysis of Accelerated Irradiation Testing on Additive Manufacturing Materials by Positron Annihilation

The timely applications of Additive Manufacturing (AM) materials in nuclear environments require accelerated irradiation tests, mainly ion irradiation to enable rapid prototyping. Low dose ion irradiation would cause sub-nanostructure changes by generation of lattice defects, vacancies, vacancy clusters and voids and void swelling caused by cellular dislocations. Positron Annihilation Lifetime (PAL), a novel technology, sensitive towards sub-nanostructure morphology with high accuracy (about 10-7 vacancy per atom), supported by Transition Electron Microscope (TEM) would be applied to identify the type and total size of the defects. The subsequent PAL measurements and TEM surface studies would be followed by PAL analysis that includes sophisticated trapping model. The PAS results would become an input to dynamic scaling analysis (that predicts radiation effects from low dose studies for high dose effects), which incorporate mean-field theory model. The final effect is an in-depth understanding of the microstructure evolution of AM materials under ion irradiation which can be extrapolated to the studies of neutron irradiation, since ion-irradiation takes less time and do not cause the irradiation hazard. The working hypothesis is that PAL technology, that have excellent sensitivity to low-defect concentration would help to identify ion-induced material damage on the atomic and nano-scale level, which then could be extrapolated to understand the neutron damage better.

accelerated irradiation testing↗
DOE OSTI2021

Ultrafast time-resolved x-ray absorption spectroscopy of ionized urea and its dimer through ab initio nonadiabatic dynamics

Investigating the early dynamics of chemical systems following ionization is essential for our understanding of radiation damage. However, experimental as well as theoretical investigations are very challenging due to the complex nature of these processes. Time-resolved x-ray absorption spectroscopy on a femtosecond timescale, in combination with appropriate simulations, is able to provide crucial insights into the ultrafast processes that occur upon ionization due to its element-specific probing nature. In this theoretical study, we investigate the ultrafast dynamics of valence-ionized states of urea and its dimer employing Tully's fewest switches surface hopping approach using Koopmans' theorem to describe the ionized system. We demonstrate that following valence ionization through a pump pulse, the time-resolved x-ray absorption spectra at the carbon, nitrogen, and oxygen K-edges reveal rich insights into the dynamics. Excited states of the ionized system give rise to time-delayed blueshifts in the x-ray absorption spectra as a result of electronic relaxation dynamics through nonadiabatic transitions. Moreover, our statistical analysis reveals specific structural dynamics in the molecule that induce time-dependent changes in the spectra. For the urea monomer, we elucidate the possibility to trace effects of specific molecular vibrations in the time-resolved x-ray absorption spectra. For the urea dimer, where ionization triggers a proton transfer reaction, we show how the x-ray absorption spectra can reveal specific details on the progress of proton transfer.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

A metabolic modeling platform for the computation of microbial ecosystems in time and space (COMETS)

Genome-scale stoichiometric modeling of metabolism has become a standard systems biology tool for modeling cellular physiology and growth. Extensions of this approach are emerging as a valuable avenue for predicting, understanding and designing microbial communities. Computation of microbial ecosystems in time and space (COMETS) extends dynamic flux balance analysis to generate simulations of multiple microbial species in molecularly complex and spatially structured environments. Here we describe how to best use and apply the most recent version of COMETS, which incorporates a more accurate biophysical model of microbial biomass expansion upon growth, evolutionary dynamics and extracellular enzyme activity modules. In addition to a command-line option, COMETS includes user-friendly Python and MATLAB interfaces compatible with the well-established COBRA models and methods, as well as comprehensive documentation and tutorials. Overall, this protocol provides a detailed guideline for installing, testing and applying COMETS to different scenarios, generating simulations that take from a few minutes to several days to run, with broad applicability to microbial communities across biomes and scales.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

RAPID

Parallel computer code for the simulator for dynamics of power systems which has the capability to initiate the system and create different faults for the dynamic analysis. The code is based on time-parallel method (Parareal) with Adaptive Method Reduction (AMR). The coarse solvers for the Parareal algorithm include several Semi Analytical Solution methods. Also, Integrated simulation of coupled transmission and distribution systems can be studied.

Simunovic, Srdjan [Oak Ridge National Lab. (ORNL),↗
DOE OSTI2025

Amplified Mesoscale and Submesoscale Variability and Increased Concentration of Precipitation under Global Warming over Western North America

Abstract Cold-season precipitation statistics in simulations from the storm-resolving WRF Model at 6-km and 1-h resolution over western North America are analyzed. Pseudo–global warming future simulations for the 2041–80 period, constrained by GCMs under the RCP8.5 scenario, are compared to the 1981–2020 historical simulation. The analysis focuses on the dynamical properties of precipitation time series at subdaily scales and on the morphology of storms. The statistical distribution of precipitation intensities in each pixel of the simulation domain is characterized through nonparametric statistical indicators: frequency of wet hours, mean wet-hour precipitation intensity, and Gini coefficient as a measure of the temporal concentration of the precipitation volume. Additionally, the temporal and spatial Fourier power spectra of precipitation time series and precipitation fields are analyzed. The half-power period (HPP) and half-power wavelength (HPW) are defined as spectral measures of the characteristic scales of precipitation’s temporal and spatial patterns. The results show statistically significant increases in the mean wet-hour precipitation intensity and in the Gini coefficient in 99% of the pixels, indicating that the seasonal precipitation volume becomes more concentrated within a smaller number of hours with higher precipitation intensity. The statistics of change in the frequency of wet hours are more contrasted across the simulation domain. The changes are also reflected in the power spectra, which show the spatial and temporal variability increasing proportionally more with finer spatial and temporal scales and the HPW and HPP decreasing. These projected changes are expected to have consequences, not only in terms of hydrologic impacts but also in terms of the predictability of precipitation patterns. Significance Statement The precipitation characteristics of winter storms over the western United States and southwestern Canada are analyzed in future climate simulations for the 2041–80 period. As compared to present-day climate, the most intense parts of the storms are projected to produce a higher rainfall volume, with increased concentration over smaller areas and shorter time intervals. The propensity of rainfall intensity to vary rapidly over time will be enhanced in the future according to the simulations. These model predictions imply an increased risk of rapid flooding in small basins. They also suggest that predicting several hours ahead the time and location at which a storm will produce maximum rainfall may become more challenging in the future.

Climate change↗
DOE OSTI2024

H2 Materials Compatibility of Low Cost, High Pressure, Polymer H2 Dispensing Hoses

NanoSonic was recently awarded a DOE Phase IIB SBIR program for the commercialization of an innovative metal-free polymer based H2 dispensing hose to make H2 an economically viable fuel alternative to gasoline. During the Phase I and Phase II base programs, NanoSonic's H2 hose demonstrated ultra-high hydrostatic burst strength values > 31,000 psi where failure occurred due to fitting slippage, rather than hose burst. Additionally, our hoses survived > 51,000 pressure impulse cycles at 12,000 psi over a thermal cycle of -40 °C to 85 °C. These hoses also failed due to fitting slippage. Thus, our Phase IIB program is centralized on the addition of a new fitting, polymer hose refinement, and validation of a complete hose and fitting system certified for use with H2. While NanoSonic has partnered with the National Renewable Energy Laboratory (NREL) to test our hose on their robotic H2 dispensing system, we are also seeking durability with the H2 environment at the molecular level. Here, NanoSonic proposes a CRADA with Pacific Northwest National Laboratory (PNNL), who has expertise in H2 polymer materials compatibility. Together, we will determine the lifetime of our H2 hose polymer and composite constituents via: 1) time-temperature superposition (TTS) studies via dynamic mechanical analysis (DMA) under H2, 2) friction and wear resistance under in situ H2 tribometry, and 3) multi-axis strain testing under cryogenic conditions. PNNL has the unique test equipment essential to gain this type of insight and lifetime prediction data. Importantly, the work conducted under the proposed CRADA will increase the safety and reliability of our H2 hoses while expanding the market for use of our low H2 permeation polymers and durable cryogenic composites to realize the H2@Scale objectives to reduce the cost of H2.

08 HYDROGEN↗
DOE OSTI2025

Filling data analysis gaps in time-resolved crystallography by machine learning

There is a growing understanding of the structural dynamics of biological molecules fueled by x-ray crystallography experiments. Time-resolved serial femtosecond crystallography (TR-SFX) with x-ray Free Electron Lasers allows the measurement of ultrafast structural changes in proteins. Nevertheless, this technique comes with some limitations. One major challenge is the quality of data from TR-SFX measurements, which often faces issues like data sparsity, partial recording of Bragg reflections, timing errors, and pixel noise. To overcome these difficulties, conventionally, large volumes of data are collected and grouped into a few temporal bins. The data in each bin are then averaged and paired with the mean of their corresponding jittered timestamps. This procedure provides one structure per bin, resulting in a limited number of averaged structures for the entire time interval spanned by the experiment. Therefore, the information on ultrafast structural dynamics at high temporal resolution is lost. This has initiated research for advanced methods of analyzing experimental TR-SFX data beyond the standard binning and averaging method. To address this problem, we use a machine learning algorithm called Nonlinear Laplacian Spectral Analysis (NLSA), which has emerged as a promising technique for studying the dynamics of complex systems. In this work, we demonstrate the power of this algorithm using synthetic x-ray diffraction snapshots from a protein with significant data incompleteness, timing uncertainties, and noise. Our study confirms that NLSA is a suitable approach that effectively mitigates the effects of these artifacts in TR-SFX data and recovers accurate structural dynamics information hidden in such data.

Trujillo, Justin (ORCID:0000000285505360)↗
DOE OSTI2024

What is (quantitative) system dynamics modeling? Defining characteristics and the opportunities they create

A clear definition of system dynamics modeling can provide shared understanding and clarify the impact of the field. We introduce a set of characteristics that define quantitative system dynamics, selected to capture core philosophy, describe theoretical and practical principles, and apply to historical work but be flexible enough to remain relevant as the field progresses. The defining characteristics are: (1) models are based on causal feedback structure, (2) accumulations and delays are foundational, (3) models are equation-based, (4) concept of time is continuous, and (5) analysis focuses on feedback dynamics. We discuss the implications of these principles and use them to identify research opportunities in which the system dynamics field can advance. These research opportunities include causality, disaggregation, data science and AI, and contributing to scientific advancement. Progress in these areas has the potential to improve both the science and practice of system dynamics.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Detailed biomass fast pyrolysis kinetics integrated to computational fluid dynamic (CFD) and discrete element modeling framework: Predicting product yields at the bench-scale

Fast pyrolysis is an intricate process due to the variability and anisotropy of lignocellulosic biomass and the complicated chemistry and physics during conversion in a bubbling fluidized bed reactor (BFBR). The complexity of biomass fast pyrolysis lends itself well to computational fluid dynamics (CFD) and discrete element (DEM) analysis, which promises to reduce experimental time and its associated cost. This work investigated switchgrass fast pyrolysis simulated by computational fluid dynamics coupled with a discrete element method to track individual reacting biomass particles throughout a bench-scale BFBR reactor. We accounted for the fast pyrolysis chemistry through a comprehensive reaction scheme with secondary cracking reactions. We performed a three-step reduction for secondary cracking reactions to convert the full cracking scheme into a reduced scheme easily incorporated into our model. We assessed the impact of operational conditions on the steady-state yields of liquid bio-oil, non-condensable gases (NCG), at 550 °C over a range of fluidization numbers (2 – 6 Umf), reported as a ratio to the minimum fluidization velocity (Umf). At steady-state, the volatile bio-oil yield had a range of 49.3–50.4 wt%. Levoglucosan was the primary volatile component present with 21 wt% of the bio-oil while water was the second largest with 20 wt%. The reduction of the secondary reaction schemes did not appreciably affect the overall yields of switchgrass pyrolysis compared to the full secondary scheme.

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

The Discovery of the Long-Period, Eccentric Planet Kepler-88 d and System Characterization with Radial Velocities and Photodynamical Analysis

We present the discovery of Kepler-88 d (P{sub d} = 1403±14 days, Msini{sub d}=965±44 M{sub ⊕}=3.04±0.13 M{sub J}, e{sub d}=0.41±0.03) based on six years of radial velocity (RV) follow-up from the W. M. Keck Observatory High Resolution Echelle Spectrometer spectrograph. Kepler-88 has two previously identified planets. Kepler-88 b (KOI-142.01) transits in the NASA Kepler photometry and has very large transit timing variations (TTVs). Nesvorný et al. performed a dynamical analysis of the TTVs to uniquely identify the orbital period and mass of the perturbing planet (Kepler-88 c), which was later was confirmed with RVs from the Observatoire de Haute-Provence (OHP). To fully explore the architecture of this system, we performed photodynamical modeling on the Kepler photometry combined with the RVs from Keck and OHP and stellar parameters from spectroscopy and Gaia. Planet d is not detectable in the photometry, and long-baseline RVs are needed to ascertain its presence. A photodynamical model simultaneously optimized to fit the RVs and Kepler photometry yields the most precise planet masses and orbital properties yet for b and c: P{sub b}=10.91647±0.00014 days, M{sub b}=9.5±1.2 M{sub ⊕}, P{sub c}=22.2649±0.0007 days, and M{sub c}=214.0±5.3 M{sub ⊕}. The photodynamical solution also finds that planets b and c have low eccentricites and low mutual inclination, are apsidally anti-aligned, and have conjunctions on the same hemisphere of the star. Continued RV follow-up of systems with small planets will improve our understanding of the link between inner planetary system architectures and giant planets.

79 ASTRONOMY AND ASTROPHYSICS↗