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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 OSTI2017

Five Micron High Resolution MALDI Mass Spectrometry Imaging with Simple, Interchangeable, Multi-Resolution Optical System

High-spatial resolution mass spectrometry imaging (MSI) is crucial for the mapping of chemical distributions at the cellular and subcellular level. In this work, we improved our previous laser optical system for matrix-assisted laser desorption ionization (MALDI)-MSI, from ~9 μm practical laser spot size to a practical laser spot size of ~4 μm, thereby allowing for 5 μm resolution imaging without oversampling. This is accomplished through a combination of spatial filtering, beam expansion, and reduction of the final focal length. Most importantly, the new laser optics system allows for simple modification of the spot size solely through the interchanging of the beam expander component. Using 10×, 5×, and no beam expander, we could routinely change between ~4, ~7, and ~45 μm laser spot size, in less than 5 min. We applied this multi-resolution MALDI-MSI system to a single maize root tissue section with three different spatial resolutions of 5, 10, and 50 μm and compared the differences in imaging quality and signal sensitivity. We also demonstrated the difference in depth of focus between the optical systems with 10× and 5× beam expanders. .

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2022

Intelligent resolution: Integrating Cryo-EM with AI-driven multi-resolution simulations to observe the severe acute respiratory syndrome coronavirus-2 replication-transcription machinery in action

The severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) replication transcription complex (RTC) is a multi-domain protein responsible for replicating and transcribing the viral mRNA inside a human cell. Attacking RTC function with pharmaceutical compounds is a pathway to treating COVID-19. Conventional tools, e.g., cryo-electron microscopy and all-atom molecular dynamics (AAMD), do not provide sufficiently high resolution or timescale to capture important dynamics of this molecular machine. Consequently, we develop an innovative workflow that bridges the gap between these resolutions, using mesoscale fluctuating finite element analysis (FFEA) continuum simulations and a hierarchy of AI-methods that continually learn and infer features for maintaining consistency between AAMD and FFEA simulations. We leverage a multi-site distributed workflow manager to orchestrate AI, FFEA, and AAMD jobs, providing optimal resource utilization across HPC centers. Our study provides unprecedented access to study the SARS-CoV-2 RTC machinery, while providing general capability for AI-enabled multi-resolution simulations at scale.

Trifan, Anda↗
DOE OSTI2016

Evaluating the Value of High Spatial Resolution in National Capacity Expansion Models using ReEDS

Power sector capacity expansion models (CEMs) have a broad range of spatial resolutions. This paper uses the Regional Energy Deployment System (ReEDS) model, a long-term national scale electric sector CEM, to evaluate the value of high spatial resolution for CEMs. ReEDS models the United States with 134 load balancing areas (BAs) and captures the variability in existing generation parameters, future technology costs, performance, and resource availability using very high spatial resolution data, especially for wind and solar modeled at 356 resource regions. In this paper we perform planning studies at three different spatial resolutions--native resolution (134 BAs), state-level, and NERC region level--and evaluate how results change under different levels of spatial aggregation in terms of renewable capacity deployment and location, associated transmission builds, and system costs. The results are used to ascertain the value of high geographically resolved models in terms of their impact on relative competitiveness among renewable energy resources.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2024

Deep learning-driven super-resolution in Raman hyperspectral imaging: Efficient high-resolution reconstruction from low-resolution data

Deep learning (DL) has become an indispensable tool in hyperspectral data analysis, automatically extracting valuable features from complex, high-dimensional datasets. Super-resolution reconstruction, an essential aspect of hyperspectral data, involves enhancing spatial resolution, particularly relevant to low-resolution hyperspectral data. Yet, the pursuit of super-resolution in hyperspectral analysis is fraught with challenges, including acquiring ground truth high-resolution data for training, generalization, and scalability. The pressing issue of extended spectral acquisition times, notably for high-resolution scans, is a significant roadblock in hyperspectral imaging. Super-resolution methods offer a promising solution by providing higher spatial resolution data to expedite data collection and yield more efficient outcomes. This paper delves into a practical application of these concepts using Raman imaging, where spectral acquisition times can be prohibitively long. In this context, DL-based super-resolution models demonstrate their efficacy by predicting and reconstructing high-resolution Raman data from low-resolution input, eliminating the need for resource-intensive high-resolution scans. While previous work often relied on substantial high-resolution datasets, this study showcases the ability to achieve similar outcomes even with limited data, presenting a more practical and cost-effective approach. In conclusion, the results offer a glimpse into the transformative potential of this technology to streamline hyperspectral imaging applications by saving valuable time and resources through the successful generation of high-resolution data from low-resolution inputs.

42 ENGINEERING↗
DOE OSTI2024

Impacts of Spatial Resolution in a High-Fidelity Capacity Expansion Model: An ERCOT Case Study

Capacity expansion models are important tools in examining the evolution of the electric power sector. Embedded in these tools are many modeling choices with consequential impacts on computational burden and associated analysis. In this study, we adjust the spatial resolution of the Regional Energy Deployment System (ReEDS) to understand the implications of higher-fidelity modeling on energy system projections and model solve times. The native ReEDS regions capture the contiguous United States in 134 balancing areas whereas the regions in the higher-resolution version are defined by over 3,000 U.S. counties. Using both resolutions, we conduct a case study of the Texas Interconnection (The Electric Reliability Council of Texas [ERCOT]) to explore differences in model projections and to inform appropriate applications of high spatial resolution in a large-scale, applied capacity expansion model.

county↗
DOE OSTI2017

Sensitivity of U.S. summer precipitation to model resolution and convective parameterizations across gray zone resolutions: Sensitivity Across Gray Zone Resolutions

Simulating summer precipitation is a significant challenge for climate models that rely on cumulus parameterizations to represent moist convection processes. Motivated by recent advances in computing that support very high-resolution modeling, this study aims to systematically evaluate the effects of model resolution and convective parameterizations across the gray zone resolutions. Simulations usingthe Weather Research and Forecasting model were conducted at grid spacings of 36 km, 12 km, and 4 km fortwo summers over the conterminous U.S. The convection-permitting simulations at 4 km grid spacing are most skillful in reproducing the observed precipitation spatial distributions and diurnal variability. Notable differences are found between simulations with the traditional Kain-Fritsch (KF) and the scale-aware Grell-Freitas (GF) convection schemes, with the latter more skillful in capturing the nocturnal timing in the Great Plains and North American monsoon regions. The GF scheme also simulates a smoother transition from convective to large-scale precipitation as resolution increases, resulting in reduced sensitivity to model resolution compared to the KF scheme. Nonhydrostatic dynamics has a positive impact on precipitation over complex terrain even at 12 km and 36 km grid spacings. With nudging of the winds toward observations, we show that the conspicuous warm biases in the Southern Great Plains are related to precipitation biases induced by large-scale circulation biases, which are insensitive to model resolution. Overall, notable improvements in simulating summer rainfall and its diurnal variability through convection-permitting modeling and scale-aware parameterizations suggest promising venues for improving climate simulations of water cycle processes.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2015

Binary pseudo-random patterned structures for modulation transfer function calibration and resolution characterization of a full-field transmission soft x-ray microscope

We present a modulation transfer function (MTF) calibration method based on binary pseudo-random (BPR) one-dimensional sequences and two-dimensional arrays as an effective method for spectral characterization in the spatial frequency domain of a broad variety of metrology instrumentation, including interferometric microscopes, scatterometers, phase shifting Fizeau interferometers, scanning and transmission electron microscopes, and at this time, x-ray microscopes. The inherent power spectral density of BPR gratings and arrays, which has a deterministic white-noise-like character, allows a direct determination of the MTF with a uniform sensitivity over the entire spatial frequency range and field of view of an instrument. We demonstrate the MTF calibration and resolution characterization over the full field of a transmission soft x-ray microscope using a BPR multilayer (ML) test sample with 2.8 nm fundamental layer thickness. We show that beyond providing a direct measurement of the microscope’s MTF, tests with the BPRML sample can be used to fine tune the instrument’s focal distance. Our results confirm the universality of the method that makes it applicable to a large variety of metrology instrumentation with spatial wavelength bandwidths from a few nanometers to hundreds of millimeters.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2016

Calibration of the OHREX high-resolution imaging crystal spectrometer at the Livermore electron beam ion traps

We report the calibration of the Orion High-Resolution X-ray (OHREX) imaging crystal spectrometer at the EBIT-I electron beam ion trap at Livermore. Two such instruments, dubbed OHREX-1 and OHREX-2, are fielded for plasma diagnostics at the Orion laser facility in the United Kingdom. The OHREX spectrometer can simultaneously house two spherically bent crystals with a radius of curvature of r = 67.2 cm. The focusing properties of the spectrometer allow both for larger distance to the source due to the increase in collected light and for observation of extended sources. OHREX is designed to cover a 2.5°–3° spectral range at Bragg angles around 51.3°. The typically high resolving powers at these large Bragg angles are ideally suited for line shape diagnostics. For instance, the nominal resolving power of the instrument (>10 000) is much higher than the effective resolving power associated with the Doppler broadening due to the temperature of the trapped ions in EBIT-I. The effective resolving power is only around 3000 at typical EBIT-I conditions, which nevertheless is sufficient to set up and test the instrument’s spectral characteristics. We have calibrated the spectral range for a number of crystals using well known reference lines in the first and second order and derived the ion temperatures from these lines. We have also made use of the 50 μm size of the EBIT-I source width to characterize the spatial focusing of the spectrometer.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2016

Detailed high-resolution three-dimensional simulations of OMEGA separated reactants inertial confinement fusion experiments

Here, we present results from the comparison of high-resolution three-dimensional (3D) simulations with data from the implosions of inertial confinement fusion capsules with separated reactants performed on the OMEGA laser facility. Each capsule, referred to as a “CD Mixcap,” is filled with tritium and has a polystyrene (CH) shell with a deuterated polystyrene (CD) layer whose burial depth is varied. In these implosions, fusion reactions between deuterium and tritium ions can occur only in the presence of atomic mix between the gas fill and shell material. The simulations feature accurate models for all known experimental asymmetries and do not employ any adjustable parameters to improve agreement with experimental data. Simulations are performed with the RAGE radiation-hydrodynamics code using an Implicit Large Eddy Simulation (ILES) strategy for the hydrodynamics. We obtain good agreement with the experimental data, including the DT/TT neutron yield ratios used to diagnose mix, for all burial depths of the deuterated shell layer. Additionally, simulations demonstrate good agreement with converged simulations employing explicit models for plasma diffusion and viscosity, suggesting that the implicit sub-grid model used in ILES is sufficient to model these processes in these experiments. In our simulations, mixing is driven by short-wavelength asymmetries and longer-wavelength features are responsible for developing flows that transport mixed material towards the center of the hot spot. Mix material transported by this process is responsible for most of the mix (DT) yield even for the capsule with a CD layer adjacent to the tritium fuel. Consistent with our previous results, mix does not play a significant role in TT neutron yield degradation; instead, this is dominated by the displacement of fuel from the center of the implosion due to the development of turbulent instabilities seeded by long-wavelength asymmetries. Through these processes, the long-wavelength asymmetries degrade TT yield more than the DT yield and thus bring DT/TT neutron yield ratios into agreement with experiment. Finally, we present a detailed comparison of the flows in 2D and 3D simulations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2017

Spatial-Spectral Representation for X-Ray Fluorescence Image Super-Resolution

X-ray fluorescence (XRF) scanning of works of art is becoming an increasing popular nondestructive analyticalmethod. The high quality XRF spectra is necessary to obtain significant information on both major and minor elements used for characterization and provenance analysis. However, there is a tradeoff between the spatial resolution of an XRF scan and the signalto- noise ratio (SNR) of each pixel’s spectrum, due to the limited scanning time. In this project, we propose an XRF image super-resolution method to address this tradeoff; thus, obtaining a high spatial resolution XRF scan with high SNR. We fuse a lowresolution XRF image and a conventional RGB high-resolution image into a product of both high spatial and high spectral resolution XRF image. There is no guarantee of a one to one mapping between XRF spectrum and RGB color since, for instance, paintings with hidden layers cannot be detected in visible but can in X-ray wavelengths. We separate the XRF image into the visible and nonvisible components. The spatial resolution of the visible component is increased utilizing the high-resolution RGB image, whereas the spatial resolution of the non-visible component is increased using a total variation super-resolution method. Finally, the visible and nonvisible components are combined to obtain the final result.

Dai, Qiqin↗
DOE OSTI2016

Exploring the impacts of physics and resolution on aqua-planet simulations from a nonhydrostatic global variable-resolution modeling framework

Advances in computing resources are gradually moving regional and global numerical forecasting simulations towards sub-10 km resolution, but global high resolution climate simulations remain a challenge. The non-hydrostatic Model for Prediction Across Scales (MPAS) provides a global framework to achieve very high resolution using regional mesh refinement. Previous studies using the hydrostatic version of MPAS (H-MPAS) with the physics parameterizations of Community Atmosphere Model version 4 (CAM4) found notable resolution dependent behaviors. This study revisits the resolution sensitivity using the non-hydrostatic version of MPAS (NH-MPAS) with both CAM4 and CAM5 physics. A series of aqua-planet simulations at global quasi-uniform resolutions ranging from 240 km to 30 km and global variable resolution simulations with a regional mesh refinement of 30 km resolution over the tropics are analyzed, with a primary focus on the distinct characteristics of NH-MPAS in simulating precipitation, clouds, and large-scale circulation features compared to H-MPAS-CAM4. The resolution sensitivity of total precipitation and column integrated moisture in NH-MPAS is smaller than that in H-MPAS-CAM4. This contributes importantly to the reduced resolution sensitivity of large-scale circulation features such as the inter-tropical convergence zone and Hadley circulation in NH-MPAS compared to H-MPAS. In addition, NH-MPAS shows almost no resolution sensitivity in the simulated westerly jet, in contrast to the obvious poleward shift in H-MPAS with increasing resolution, which is partly explained by differences in the hyperdiffusion coefficients used in the two models that influence wave activity. With the reduced resolution sensitivity, simulations in the refined region of the NH-MPAS global variable resolution configuration exhibit zonally symmetric features that are more comparable to the quasi-uniform high-resolution simulations than those from H-MPAS that displays zonal asymmetry in simulations inside the refined region. Overall, NH-MPAS with CAM5 physics shows less resolution sensitivity compared to CAM4. These results provide a reference for future studies to further explore the use of NH-MPAS for high-resolution climate simulations in idealized and realistic configurations.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2016

High resolution spectroscopy of jet cooled phenyl radical: The ν{sub 1} and ν{sub 2} a{sub 1} symmetry C–H stretching modes

A series of CH stretch modes in phenyl radical (C{sub 6}H{sub 5}) has been investigated via high resolution infrared spectroscopy at sub-Doppler resolution (∼60 MHz) in a supersonic discharge slit jet expansion. Two fundamental vibrations of a{sub 1} symmetry, ν{sub 1} and ν{sub 2}, are observed and rotationally analyzed for the first time, corresponding to in-phase and out-of-phase symmetric CH stretch excitation at the ortho/meta/para and ortho/para C atoms with respect to the radical center. The ν{sub 1} and ν{sub 2} band origins are determined to be 3073.968 50(8) cm{sup −1} and 3062.264 80(7) cm{sup −1}, respectively, which both agree within 5 cm{sup −1} with theoretical anharmonic scaling predictions based on density functional B3LYP/6-311g++(3df,3dp) calculations. Integrated band strengths for each of the CH stretch bands are analyzed, with the relative intensities agreeing remarkably well with theoretical predictions. Frequency comparison with previous low resolution Ar-matrix spectroscopy [A. V. Friderichsen et al., J. Am. Chem. Soc. 123, 1977 (2001)] reveals a nearly uniform Δν ≈ + 10-12 cm{sup −1} blue shift between gas phase and Ar matrix values for ν{sub 1} and ν{sub 2}. This differs substantially from the much smaller red shift (Δν ≈ − 1 cm{sup −1}) reported for the ν{sub 19} mode, and suggests a simple physical model in terms of vibrational mode symmetry and crowding due to the matrix environment. Finally, the infrared phenyl spectra are well described by a simple asymmetric rigid rotor Hamiltonian and show no evidence for spectral congestion due to intramolecular vibrational coupling, which bodes well for high resolution studies of other ring radicals and polycyclic aromatic hydrocarbons. In summary, the combination of slit jet discharge methods with high resolution infrared lasers enables spectroscopic investigation of even highly reactive combustion and interstellar radical intermediates under gas phase, jet-cooled (T{sub rot} ≈ 11 K) conditions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Spatial resolution of a spherical x-ray crystal spectrometer at various magnifications

A high spatial resolution of a few μm is often required for probing small-scale high-energy-density plasmas using high resolution x-ray imaging spectroscopy. This resolution can be achieved by adjusting system magnification to overcome the inherent limitation of the detector pixel size. Laboratory experiments on investigating the relation between spatial resolution and system magnification for a spherical crystal spectrometer are presented. Tungsten Lβ{sub 2} rays from a tungsten-target micro-focus x-ray tube were diffracted by a Ge 440 crystal, which was spherically bent to a radius of 223 mm, and imaged onto an x-ray CCD with 13-μm pixel size. The source-to-crystal (p) and crystal-to-detector (q) distances were varied to produce spatial magnifications (M = q/p) ranging from 2 to 10. The inferred instrumental spatial width reduces with increasing system magnification M. However, the experimental measurement at each M is larger than the theoretical value of pixel size divided by M. Future work will focus on investigating possible broadening mechanisms that limit the spatial resolution.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2018

Fine-scale application of WRF-CAM5 during a dust storm episode over East Asia: Sensitivity to grid resolutions and aerosol activation parameterizations

An advanced online-coupled meteorology and chemistry model WRF-CAM5 has been applied to East Asia using triple-nested domains at different grid resolutions (i.e., 36-, 12-, and 4-km) to simulate a severe dust storm period in spring 2010. Analyses are performed to evaluate the model performance and investigate model sensitivity to different horizontal grid sizes and aerosol activation parameterizations and to examine aerosol-cloud interactions and their impacts on the air quality. A comprehensive model evaluation of the baseline simulations using the default Abdul-Razzak and Ghan (AG) aerosol activation scheme shows that the model can well predict major meteorological variables such as 2-m temperature (T2), water vapor mixing ratio (Q2), 10-m wind speed (WS10) and wind direction (WD10), and shortwave and longwave radiation across different resolutions with domain-average normalized mean biases typically within±15%. The baseline simulations also show moderate biases for precipitation and moderate-to-large underpredictions for other major variables associated with aerosol-cloud interactions such as cloud droplet number concentration (CDNC), cloud optical thickness (COT), and cloud liquid water path (LWP) due to uncertainties or limitations in the aerosol-cloud treatments. The model performance is sensitive to grid resolutions, especially for surface meteorological variables such as T2, Q2, WS10, and WD10, with the performance generally improving at finer grid resolutions for those variables. Comparison of the sensitivity simulations with an alternative (i.e., the Fountoukis and Nenes (FN) series scheme) and the default (i.e., AG scheme) aerosol activation scheme shows that the former predicts larger values for cloud variables such as CDNC and COT across all grid resolutions and improves the overall domain-average model performance for many cloud/radiation variables and precipitation. Sensitivity simulations using the FN series scheme also have large impacts on radiations, T2, precipitation, and air quality (e.g., decreasing O3) through complex aerosol-radiation-cloud-chemistry feedbacks. The inclusion of adsorptive activation of dust particles in the FN series scheme has similar impacts on the meteorology and air quality but to lesser extent as compared to differences between the FN series and AG schemes. Compared to the overall differences between the FN series and AG schemes, impacts of adsorptive activation of dust particles can contribute significantly to the increase of total CDNC (~45%) during dust storm events and indicate their importance in modulating regional climate over East Asia.

WRF-CAM5, Aerosol activation, adsorptive activatio↗