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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 1,261 records · Page 70
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Detecting DNA Methylation Using Surface-Enhanced Raman Spectroscopy

Among all of the epigenetic events that are responsible for various diseases such as cancer, lupus, and several birth defects, DNA methylation is one of the crucial ones. It occurs because of the alkylation of various bases. These modifications of genes carried through altered creations of proteins ultimately lead to various diseases. For example, a vital cause behind canine lymphoma is found to be DNA methylation in the guanine base. In this work, we analyzed the methylated and nonmethylated guanine structure with the assistance of surface-enhanced Raman spectroscopy and density functional theory (DFT). Because of their vulnerability for causing DNA methylation, the N7 and O6 positions of the guanine structure were the positions of interest with the addition of various adducts such as methyl, hydroxyethyl, and deuterated methyl groups. To distinguish the methylated samples from the nonmethylated ones, principal component analysis was performed, and the same analysis was used to distinguish their methylated positions and added adducts. The experimental results were then explained by structure optimization and frequency calculation of the molecules based on DFT calculations. To understand the charge distribution and detect the possible locations of alkylation of DNA bases, electrostatic potential, highest occupied molecular orbital, and lowest unoccupied molecular orbital for each of the molecules were analyzed, and the reactivity was discussed in the light of electronic structure calculations. The results presented in this study demonstrate a potential label-free technique to examine epigenetic modification of DNA.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Biorefinery for combined production of jet fuel and ethanol from lipid‐producing sugarcane: a techno‐economic evaluation

Abstract Replacing fossil fuels with an economically viable green alternative at scale has proved most challenging in the aviation sector. Recently sugarcane, the most productive crop on the planet, has been engineered to accumulate lipids. This opens the way for production of far more industrial vegetable oil per acre than previously possible. This study performs techno‐economic feasibility analysis of jet fuel production from this new cost efficient and high yield feedstock. A comprehensive process model for biorefinery producing hydrotreated jet fuel (from lipids) and ethanol (from sugars), with 1 600 000 MT yr −1 lipid‐cane processing capacity, was developed in SuperPro Designer. Considering lipid‐cane development is continuing for higher oil concentrations, analysis was performed with lipid‐cane containing 5%, 10%, 15%, and 20% lipids. Capital investments for the biorefinery ranged from 238.1 to 351.2 million USD , with jet fuel capacities of 12.6–50.5 million liters (correspondingly ethanol production of nil to 102.6 million liters). The production cost of jet fuel for different scenarios was estimated $0.73 to $1.79 per liter ($2.74 to $6.76 per gal) of jet fuel. In all cases, the cost of raw materials accounted for more than 70% of total operational cost. Biorefinery was observed self‐sustainable for steam and electricity requirement, because of in‐house steam and electricity generation from burning of bagasse. Minimum fuel selling prices with a 10% discount rate for 20% lipid case was estimated $1.40/L ($5.31/gal), which was lower than most of the reported prices of renewable jet fuel produced from other oil crops and algae. Along with lower production costs, lipid‐cane could produce as high as 16 times the jet fuel (6307 L ha −1 ) per unit land than that of other oil crops and do so using low‐value land unsuited to most other crops, while being highly water and nitrogen use efficient.

09 BIOMASS FUELS↗
DOE OSTI2011

The simulation of 3D microcalcification clusters in 2D digital mammography and breast tomosynthesis

Purpose: This work proposes a new method of building 3D models of microcalcification clusters and describes the validation of their realistic appearance when simulated into 2D digital mammograms and into breast tomosynthesis images. Methods: A micro-CT unit was used to scan 23 breast biopsy specimens of microcalcification clusters with malignant and benign characteristics and their 3D reconstructed datasets were segmented to obtain 3D models of microcalcification clusters. These models were then adjusted for the x-ray spectrum used and for the system resolution and simulated into 2D projection images to obtain mammograms after image processing and into tomographic sequences of projection images, which were then reconstructed to form 3D tomosynthesis datasets. Six radiologists were asked to distinguish between 40 real and 40 simulated clusters of microcalcifications in two separate studies on 2D mammography and tomosynthesis datasets. Receiver operating characteristic (ROC) analysis was used to test the ability of each observer to distinguish between simulated and real microcalcification clusters. The kappa statistic was applied to assess how often the individual simulated and real microcalcification clusters had received similar scores (''agreement'') on their realistic appearance in both modalities. This analysis was performed for all readers and for the real and the simulated group of microcalcification clusters separately. ''Poor'' agreement would reflect radiologists' confusion between simulated and real clusters, i.e., lesions not systematically evaluated in both modalities as either simulated or real, and would therefore be interpreted as a success of the present models. Results: The area under the ROC curve, averaged over the observers, was 0.55 (95% confidence interval [0.44, 0.66]) for the 2D study, and 0.46 (95% confidence interval [0.29, 0.64]) for the tomosynthesis study, indicating no statistically significant difference between real and simulated lesions (p > 0.05). Agreement between allocated lesion scores for 2D mammography and those for the tomosynthesis series was poor. Conclusions: The realistic appearance of the 3D models of microcalcification clusters, whether malignant or benign clusters, was confirmed for 2D digital mammography images and the breast tomosynthesis datasets; this database of clusters is suitable for use in future observer performance studies related to the detectability of microcalcification clusters. Such studies include comparing 2D digital mammography to breast tomosynthesis and comparing different reconstruction algorithms.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2024

Studying CPU and memory utilization of applications on Fujitsu A64FX and Nvidia Grace Superchip

ARM-based manycore CPU architectures are well-positioned to provide the rising memory throughput requirements of modern data intensive scientific applications in High Performance Computing (HPC). The Fujitsu A64FX CPU platform is based on the ARM v8.2A architecture, and is the processor of the flagship Japanese supercomputer - "Fugaku", which was previously ranked as the #1 supercomputer in the world according to the Top500 list. The Nvidia Grace superchip features 144 Neoverse V2 cores based on the ARMv9 architecture with 4x128b SVE2, providing exceptional computational power. The chip supports up to 480GB of memory, making it ideal for AI, machine learning, and scientific computing workloads. In this paper, we conduct a thorough performance exploration of a variety of parallel bandwidth-sensitive benchmarks and applications compiled with the native Fujitsu compiler on a Fugaku A64FX compute node and ARM (LLVM) Compiler on an NVIDIA Grace superchip compute node, engaging all the computational cores per cluster using OpenMP multithreading (assuming the cores can drive the available bandwidth). Our ultimate goals are to study the resource utilization of scientific applications and benchmarks on A64FX and Grace superchip, considering graph application scenarios ( GAP Benchmark suite) and eleven appli- cation proxies from the Rodinia heterogeneous benchmark suite (considering domains such as Data Mining, Bioinformatics, Fluid Dynamics, Pattern Recognition, etc.). Through exhaustive performance monitoring, we quantify the resource utilization of diverse OpenMP-based HPC applications on both the Fujitsu A64FX and the Nvidia Grace Superchip platforms.

benchmarking, Performance Analysis, High performan↗
DOE OSTI2019

Development of a Suspension System for the Road Transportation of Cryomodule SSR1 through a Multilevel Finite Element-Multibody Approach

The on-road transportation of cryomodules (CM) is a critical phase during which the structure may be subject to relevant dynamic loading. Thus, an accurate design of Transportation Tool (TT), equipped with a proper suspension system, is mandatory. In this paper the TT design for the PIP-II proto SSR1 CM is presented. A finite element (FE) model was developed considering the main CM parts. However, the full model was not suited for the design of the suspension system because of its computational time. Thus, it was exported as a Modal Neutral File to a multibody (MB) software, where minor components were modeled as rigid bodies or lumped stiffnesses. The reduced MB model considerably shortened the computational time and it was exploited for the design of the TT, which includes helical isolators (HI) acting as a mechanical filter. A real 3D acceleration profile, acquired during the transportation of a LCLS-II CM from Fermilab to SLAC, was used to validate the TT effectiveness in reducing the vibrational loading. In addition, the results of the MB analysis were used to perform FE analysis of critical components, such as bellows.

43 PARTICLE ACCELERATORS↗
DOE OSTI2014

Determination of the weak charge of the proton through parity violating asymmetry measurements in the elastic e+p scattering

The Qweak experiment has taken data to make a 2.5% measurement of parity violating elastic e+p asymmetry in the four momentum transfer region of 0.0250 (GeV/c) 2 . This asymmetry is proportional to the weak charge of the proton, which is related to the weak mixing angle, sin 2 (theta_W). The final Qweak measurement will provide the most precise measurement of the weak mixing angle below the Z 0 pole to test the Standard Model prediction. A description of the experimental apparatus is provided in this dissertation. The experiment was carried out using a longitudinally polarized electron beam of up to 180 microampere on a 34.5 cm long unpolarized liquid hydrogen target. The Qweak target is not only the world's highest cryogenic target ever built for a parity experiment but also is the least noisy target. This dissertation provides a detailed description of this target and presents a thorough analysis of the target performance. Statistical analysis of Run 1 data, collected between Feb - May 2011, is done to extract a blinded parity violating asymmetry of size -299.7 ± 13.4 (stat.) ± 17.2 (syst.) ± 68 (blinding) parts-per-billion. This resulted in a preliminary proton's weak charge of value 0.0865 ± 0.0085, a 9% measurement. Based on this blinded asymmetry, the weak mixing angle was determined to be sin 2 (theta_W) = 0.23429 ± 0.00211.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2016

TA-54 (Area G) Risk Assessment from Extreme Wildfire Scenarios

Los Alamos National Laboratory (LANL) and surrounding areas have been exposed to at least four significant wildfires since 1977 and there have been numerous others within 50 miles of LANL. Based on this history, wildfires are considered a risk to LANL facilities and their contents. While many LANL facilities are at risk to wildfire to some degree, they are found in a wide variety of conditions, thus they have varying sensitivities to wildfires. Additionally, LANL facilities have various functions and different assets, so they have a wide range of values or consequences if compromised. Therefore, determining the risks and precautions that are warranted to mitigate these risks must be done on a case-by-case basis. In an effort to assess possible wildfire risks to sensitive materials stored in a Perma-Con ® in dome TA-54-0375, a conventional fire risk analysis was performed. This conventional risk analysis is documented in Engineering Evaluation Form AP-FIRE-001-FM1, which is dated 9/28/2015 and was titled ‘Wildland Fire Exposure Evaluation for Building TA-54-0375’ (Hall 2015). This analysis acknowledged that there was significant chance of wildfire in the vicinity of TA-54-0375, but the amount of combustible material surrounding the building was deemed low. The wildland fuels that were closest to the building were largely fine fuels and were not expected to have significant duration of heat release. The prevailing winds at this location are from the south and southwest and the nearest significant upwind fuels (tree crowns or unmown grasses) are at least 300 feet away. Based on these factors the conventional wildland fire risk to TA-54-0375 was deemed minimal, “Acceptable As Is, No Action Required.” This risk evaluation was based on a combined assessment of low probability of wildfires arriving at the site from other directions (where higher fuel loadings might be present) as well as the effective setback of fuels in the direction that fire is expected to arrive from.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2016

Review Team Focused Modeling Analysis of Radial Collector Well Operation on the Hypersaline Groundwater Plume beneath the Turkey Point Site near Homestead, Florida

Researchers at Pacific Northwest National Laboratory served as members of a U.S. Nuclear Regulatory Commission review team for the Florida Power & Light Company’s application for two combined construction permits and operating licenses (combined licenses or COLs) for two proposed new reactor units—Turkey Point Units 6 and 7. The review team evaluated the environmental impacts of the proposed action based on the October 29, 2014 revision of the COL application, including the Environmental Report, responses to requests for additional information, and supplemental information. As part of this effort, team members tasked with assessing the environmental effects of proposed construction and operation of Units 6 and 7 at the Turkey Point site reviewed two separate modeling studies that analyzed the interaction between surface water and groundwater that would be altered by the operation of radial collector wells (RCWs) at the site. To further confirm their understanding of the groundwater hydrodynamics and to consider whether certain actions, proposed after the two earlier modeling studies were completed, would alter the earlier conclusions documented by the review team in their draft environmental impact statement (EIS; NRC 2015), a third modeling analysis was performed. The third modeling analysis is discussed in this report.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2020

Calculation of Moisture-Dependent, Anisotropic Parameters Supporting the Hanford Site's Composite Analysis, Cumulative Impact Evaluation, and Performance Assessments

Variable, moisture (tension) dependent anisotropy (MDA) in unsaturated soils is an effective, large-scale (macroscopic) flow property that results from media heterogeneities at a smaller scale. The purpose of this environmental calculation file (ECF) is to document the variable MDA calculations using a script routine. The accuracy of the script calculations are cross-checked against results using other software. Appendices for this ECF are Appendix A, which documents supporting script use; Appendix B, which provides supporting spreadsheet calculations; and Appendix C, which provides supporting utility calculations. The work is in support of vadose zone flow and transport models used in performance assessment (PA), composite analysis (CA), and cumulative impact evaluation (CIE) at the Hanford Site.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2019

An Independent Analysis of the Spitzer/IRAC Phase Curves of WASP43 b

We present here a reanalysis of the Spitzer Space Telescope phase curves of the hot Jupiter WASP43 b, using the wavelet pixel-independent component analysis, a blind signal-source separation method. The data analyzed were recorded with the Infrared Array Camera and consisted of two visits at 3.6 μm, and one visit at 4.5 μm, each visit covering one transit and two eclipse events. To test the robustness of our technique we repeated the analysis on smaller portions of the phase curves, and by employing different instrument ramp models. Our reanalysis presents significant updates of the planetary parameters compared to those reported in the original phase curve study of WASP43 b. In particular, we found (1) higher nightside temperatures, (2) smaller hotspot offsets, (3) a greater consistency (∼1σ) between the two 3.6 μm visits, and (4) a greater similarity with the predictions of the atmospheric circulation models. Our parameter results are consistent within 1σ with those reported by a recent reanalysis of the same data sets. For each visit we studied the variation of the retrieved transit parameters as a function of various sets of stellar limb-darkening coefficients, finding significant degeneracy between the limb-darkening models and the analysis output. Furthermore, we performed the analysis of the single transit and eclipse events, and we examined the differences between these results with the ones obtained with the whole phase curve. Finally we provide a formula useful to optimize the trade-off between precision and duration of observations of transiting exoplanets.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

A Comparative Study on the Environmental Impact of CO2 Supermarket Refrigeration Systems

Supermarket refrigeration systems have high environmental impact due to their large refrigerant charge and high leak rates. Accordingly, the interest in using natural refrigerants, such as carbon dioxide (CO2), and new refrigerant blends with low GWP in such systems is increasing. In this paper, an open-source Life Cycle Climate Performance (LCCP) framework is presented and used to compare the environmental impact of three supermarket refrigeration systems. These systems include a transcritical CO2 booster system, a cascade CO2/N-40 system, and a baseline R-404A multiplex direct expansion system. The study is performed for cities representing different climates within the USA using EnergyPlus to simulate the systems' hourly performance. Finally, a parametric analysis is performed to study the impact of annual leak rate on the systems' LCCP.

LCCP↗
DOE OSTI2016

Visualization and Data Analysis for High-Performance Computing

This is a set of slides from a guest lecture for a class at the University of Texas, El Paso on visualization and data analysis for high-performance computing. The topics covered are the following: trends in high-performance computing; scientific visualization, such as OpenGL, ray tracing and volume rendering, VTK, and ParaView; data science at scale, such as in-situ visualization, image databases, distributed memory parallelism, shared memory parallelism, VTK-m, "big data", and then an analysis example.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

High-Performance Computing and Analysis-Led Development of High Efficiency Dilute Opposed Piston Gasoline Engine

Pinnacle is developing a multicylinder 1.2 L gasoline engine for automotive applications using high-performance computing (HPC) and analysis methods. Pinnacle and Oak Ridge National Laboratory executed large-scale multidimensional combustion analyses at the Oak Ridge Leadership Computing Facility to thoroughly explore the design space. These HPC-led investigations show high fuel efficiency (~46% gross indicated efficiency) may be achieved by operating with extremely high charge dilution levels of exhaust gas recirculation (EGR) at a light load key drive cycle condition (2000 RPM, 3 bar brake mean effective pressure (BMEP)), while simultaneously attaining high levels of fuel conversion efficiency and low NO x emissions. In this extremely dilute environment, the flame propagation event is supported by turbulence and bulk in-cylinder charge motion brought about by modulation of inlet port flow. This arrangement produces a load and speed adjustable amalgamation of swirl and counter-rotating tumble which provides the turbulence required to support stable low-temperature combustion. At higher load conditions, the engine may operate at more traditional combustion modes to generate competitive power. In this work, the numerical results from these HPC simulations are presented. Finally, further HPC simulations and test validations are underway and will be reported in future publications.

42 ENGINEERING↗
DOE OSTI2015

Large-scale compute-intensive analysis via a combined in-situ and co-scheduling workflow approach, In: SC '15 Proceedings of the International Conference for High Performance Computing, Networking, Storage and Analysis

Large-scale simulations can produce hundreds of terabytes to petabytes of data, complicating and limiting the efficiency of workflows. Traditionally, outputs are stored on the file system and analyzed in post-processing. With the rapidly increasing size and complexity of simulations, this approach faces an uncertain future. Trending techniques consist of performing the analysis in-situ, utilizing the same resources as the simulation, and/or off-loading subsets of the data to a compute-intensive analysis system. We introduce an analysis framework developed for HACC, a cosmological N-body code, that uses both in-situ and co-scheduling approaches for handling petabyte-scale outputs. We compare different analysis set-ups ranging from purely off-line, to purely in-situ to in-situ/co-scheduling. The analysis routines are implemented using the PISTON/VTK-m framework, allowing a single implementation of an algorithm that simultaneously targets a variety of GPU, multi-core, and many-core architectures.

Computer Science↗
DOE OSTI2026

Temperature‐Dependent Crystallization in Two‐Step Perovskite Deposition Revealed by In Situ GIWAXS and Machine Learning‐Guided Analysis

The performance and stability of perovskite solar cells are strongly governed by the crystallization behavior of their active layer. In two-step sequential deposition, early-stage film formation plays a decisive role in determining final phase purity and device quality. Guided by a data-driven analysis of nearly 39 000 devices in the FAIR perovskite database, we identified solvent-mediated quenching and thermal processing as key variables affecting power conversion efficiency (PCE), particularly in two-step fabrication. Here, to investigate these effects in real time, we designed and implemented a custom-built, temperature-controlled spin-coating system, enabling precise thermal modulation during precursor deposition. Using this platform, we performed in situ GIWAXS measurements to study the crystallization dynamics of FA 0.5 MA 0.5 PbI 3 films over a temperature range of 30°C–90°C. Our results reveal a non-monotonic relationship between spin-coating temperature and α-phase formation, governed by the interplay between precursor interdiffusion, PbI 2 crystallinity, and δ-phase suppression. The custom thermal control enabled us to isolate and quantify these competing effects during the earliest stages of film formation, providing mechanistic insight into how spin-coating temperature governs both phase purity and kinetic pathways in two-step perovskite systems. Temperature-dependent SEM and photovoltaic device measurements further demonstrate that early-stage crystallization pathways directly translate into differences in morphology, charge-transport continuity, and device performance. These findings inform targeted strategies for optimizing deposition protocols to balance rapid nucleation, phase stability, and device performance.

Saadawy, Ahmed [King Fahd University of Petroleum ↗