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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 451 records · Page 25
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

In-Situ Blade Strain Measurements and Fatigue Analysis of a Cross-Flow Turbine Operating in a Tidal Flow

Cross-flow turbines (CFTs) are inherently unsteady devices with regards to operating principle and loading. By improving our understanding of the dynamic loading on these turbines, we hope to better inform CFT design, improve survivability, and reduce overall costs. The University of New Hampshire (UNH) and the National Renewable Energy Laboratory (NREL) collaborated on a project to instrument and test a four-bladed New Energy Corp. vertical axis cross-flow turbine in a real tidal flow. One blade from the 3.2 m diameter x 1.7 m height turbine was instrumented with eight full-bridge strain gauges along the span of the blade. The turbine was then deployed at the UNH-Atlantic Marine Energy Center (AMEC) Tidal Energy Test Site in Portsmouth, NH. Time-synchronized measurements of blade strain, inflow, thrust, rotational speed, and electrical output were obtained to characterize blade loading under various conditions. The blade strain was examined to assess the dynamic loading and conduct a fatigue analysis on the device.

blade strain↗
DOE OSTI2018

Reaction pathway analysis of (Ag x Cu 1-x )(In 0.75 Ga 0.25 )Se 2 with x = 0.75 and 1.0

Reaction pathways during formation of Ag(In 0.75 Ga 0.25 )Se 2 films were investigated by ex-situ characterization of time-progressive reactions using rapid thermal processing at 450 °C under 5% Ar/H 2 Se atmosphere. Composition measurements using energy dispersive x-ray spectroscopy (EDS) and X-ray fluorescence (XRF) show that with Ag/(Ag+Cu) = 1.0, Ga grading and Se uptake occur gradually up to 20 min. With 7 min reaction, there was no sign of a AgInSe 2 phase and only a Ag(In,Ga) 5 Se 8 chalcogenide phase formed. The reaction was completed with formation of Ag(In,Ga)Se 2 and Ag(In,Ga) 5 Se 8 within 20 min. The addition of Cu to the precursor so that Ag/(Ag+Cu) = 0.75 speeds up the reaction and reduces the formation of the Ag(In,Ga) 5 Se 8 phase. EDS and XRF analyses indicated that Ga grading and Se uptake were completed after 10 min. XRD analysis also shows formation of CuInSe 2 on the surface of the sample with Cu after 3.5 min reaction prior to other chalcogenide formation. On the other hand, a strong Ag(In,Ga)Se 2 (112) XRD peak appeared after 5 min reaction compared to 10 min reaction for 100% Ag films. EDS and Raman scattering measurements on the back-side of the films after delamination from the substrate indicated that Ga accumulated in AgGaSe 2 and Ga-Se phases at the back-side of films after 45 min reaction. XRD analysis showed that Ag tends to stay in the stable ζ-Ag 3 (In,Ga) phase during the reaction with Ag/(Ag+Cu) = 1.0, but not with 0.75, and this causes the longer reaction time and the non-uniformity.

14 SOLAR ENERGY↗
DOE OSTI2016

Comprehensive analysis of glucose and xylose metabolism in Escherichia coli under aerobic and anaerobic conditions by 13 C metabolic flux analysis

Glucose and xylose are the two most abundant sugars derived from the breakdown of lignocellulosic biomass. While aerobic glucose metabolism is relatively well understood in E. coli, until now there have been only a handful of studies focused on anaerobic glucose metabolism and no 13 C-flux studies on xylose metabolism. In the absence of experimentally validated flux maps, constraint-based approaches such as MOMA and RELATCH cannot be used to guide new metabolic engineering designs. In this work, we have addressed this critical gap in current understanding by performing comprehensive characterizations of glucose and xylose metabolism under aerobic and anaerobic conditions, using recent state-of-the-art techniques in 13 C metabolic flux analysis ( 13 C-MFA). Specifically, we quantified precise metabolic fluxes for each condition by performing parallel labeling experiments and analyzing the data through integrated 13C-MFA using the optimal tracers [1,2- 13 C]glucose, [1,6- 13 C]glucose, [1,2- 13 C]xylose and [5- 13 C]xylose. We also quantified changes in biomass composition and confirmed turnover of macromolecules by applying [U- 13 C]glucose and [U-13C]xylose tracers. We demonstrate that under anaerobic growth conditions there is significant turnover of lipids and that a significant portion of CO 2 originates from biomass turnover. Using knockout strains, we also demonstrate that β-oxidation is critical for anaerobic growth on xylose. Quantitative analysis of co-factor balances (NADH/FADH2, NADPH, and ATP) for different growth conditions provided new insights regarding the interplay of energy and redox metabolism and the impact on E. coli cell physiology.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2017

Direct numerical simulations of a high Karlovitz number laboratory premixed jet flame – an analysis of flame stretch and flame thickening [Direct numerical simulations of a high Ka laboratory premixed jet flame - an analysis of flame stretch and flame thickening]

This article reports an analysis of the first detailed chemistry direct numerical simulation (DNS) of a high Karlovitz number laboratory premixed flame. The DNS results are first compared with those from laser-based diagnostics with good agreement. The subsequent analysis focuses on a detailed investigation of the flame area, its local thickness and their rates of change in isosurface following reference frames, quantities that are intimately connected. The net flame stretch is demonstrated to be a small residual of large competing terms: the positive tangential strain term and the negative curvature stretch term. The latter is found to be driven by flame speed–curvature correlations and dominated in net by low probability highly curved regions. Flame thickening is demonstrated to be substantial on average, while local regions of flame thinning are also observed. The rate of change of the flame thickness (as measured by the scalar gradient magnitude) is demonstrated, analogously to flame stretch, to be a competition between straining tending to increase gradients and flame speed variations in the normal direction tending to decrease them. The flame stretch and flame thickness analyses are connected by the observation that high positive tangential strain rate regions generally correspond with low curvature regions; these regions tend to be positively stretched in net and are relatively thinner compared with other regions. Finally, high curvature magnitude regions (both positive and negative) generally correspond with lower tangential strain; these regions are in net negatively stretched and thickened substantially.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Multivariate Analysis To Quantify Species in the Presence of Direct Interferents: Micro-Raman Analysis of HNO 3 in Microfluidic Devices

Microfluidic devices are a growing field with significant potential for application to small scale processing of solutions. Much like large scale processing, fast, reliable, and cost effective means of monitoring the streams during processing are needed. Here we apply a novel Micro-Raman probe to the on-line monitoring of streams within a microfluidic device. For either macro or micro scale process monitoring via spectroscopic response, there is the danger of interfering or confounded bands obfuscating results. By utilizing chemometric analysis, a form of multivariate analysis, species can be accurately quantified in solution despite the presence of overlapping or confounded spectroscopic bands. This is demonstrated on solutions of HNO 3 and NaNO 3 within micro-flow and microfluidic devices.

Lines, Amanda M.↗
DOE OSTI2022

Autothermal Chemical Looping Oxidative Dehydrogenation of Ethane: Redox Catalyst Performance, Longevity, and Process Analysis

Energy-efficient upgrading of stranded ethane from shale gas to olefins holds the promise of increasing the supply of useful chemical feedstocks while reducing flaring-based CO 2 emissions. Previously, we reported a modular ethane-to-liquids (M-ETL) system based on a chemical looping oxidative dehydrogenation (CL-ODH) scheme. In this article, we present long-term (>1200 h) results of Li 2 CO 3 -promoted La 0.8 Sr 0.2 FeO 3 corresponding to ~4125 CL-ODH cycles in a large laboratory-scale packed bed reactor. Temperature monitoring along the bed length confirmed the exothermicity of both the oxidative dehydrogenation and regeneration steps, enabling an autothermal operation. Product gas analysis indicated that the redox catalyst maintains a high C 2+ selectivity (~90%) and ethane conversion (~67%) at 735 °C after continuous cycling of >1000 h. As a result, product distributions and heats of reactions were used to update our M-ETL process model for revised techno-economic analysis, demonstrating that the current system is economically viable with relatively low required selling prices across a wide range of operating scenarios.

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

CO 2 Accounting and Risk Analysis for CO 2 Sequestration at Enhanced Oil Recovery Sites

Using CO2 in enhanced oil recovery (CO2-EOR) is a promising technology for emissions management because CO2-EOR can dramatically reduce sequestration costs in the absence of emissions policies that include incentives for carbon capture and storage. This study develops a multiscale statistical framework to perform CO2 accounting and risk analysis in an EOR environment at the Farnsworth Unit (FWU), Texas. A set of geostatistical- based Monte Carlo simulations of CO2-oil/gas-water flow and transport in the Morrow formation are conducted for global sensitivity and statistical analysis of the major risk metrics: CO2/water injection/production rates, cumulative net CO2 storage, cumulative oil/gas productions, and CO2 breakthrough time. The median and confidence intervals are estimated for quantifying uncertainty ranges of the risk metrics. A response-surface-based economic model has been derived to calculate the CO2-EOR profitability for the FWU site with a current oil price, which suggests that approximately 31% of the 1000 realizations can be profitable. If government carbon-tax credits are available, or the oil price goes up or CO2 capture and operating expenses reduce, more realizations would be profitable. The results from this study provide valuable insights for understanding CO2 storage potential and the corresponding environmental and economic risks of commercial-scale CO2- sequestration in depleted reservoirs.

Dai, Zhenxue↗
DOE OSTI2022

Stability Analysis of Substituted Cobaltocenium [Bis(cyclopentadienyl)cobalt(III)] Employing Chemistry-Informed Neural Networks

Cobaltocenium derivatives are promising components of the anion exchange membranes due to their excellent thermal and alkaline stability under the operating conditions of a fuel cell. Here we present an efficient modeling approach of assessing the chemical stability of substituted cobaltocenium CoCp 2 + based on the computed electronic structure enhanced by machine learning techniques. Within the aqueous environment, the positive charge of the metal cation is balanced by the hydroxide anion through formation of the CoCp 2 + OH¯ complexes, whose dissociation is studied within the implicit solvent employing density functional theory. The data set of about 118 species based on 42 substituent groups characterized by a range of electron- donating (ED) and electron-withdrawing (EW) properties is constructed and analyzed. Given 12 carefully chosen chemistry-informed descriptors of the complexes and relevant fragments, the stability of the complexes is found to strongly correlate with the energies of the highest occupied and lowest unoccupied molecular orbitals, modulated by a switching function of the Hirshfeld charge. The latter is used as a measure of the electron withdrawing-donating character of the substituents. Based on this observation from the conventional regression analysis, two fully connected, feed-forward neural network (FNN) models with different unit structures, called the chemistry-informed (CINN) and the quadratic (QNN) neural networks, are developed. Both models predict the bond dissociation energies of the cobaltocenium complexes with mean relative errors less than 5.40% and average absolute errors less than 0.94 kcal/mol. The results show the potential of QNN to efficiently capture more complex relationships. Here, the concept of incorporating the domain (chemical) knowledge/insight into the neural network structure paves the way to applications of machine learning techniques with small data sets, ultimately leading to better predictive models compared to the conventional regression analysis.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Ligand-Enhanced Optical Response of Gold Nanomolecules and Its Fragment Projection Analysis: The Case of Au 30 (SR) 18

We investigate via first-principles simulations the optical absorption spectra of three different Au 30 (SR) 18 monolayer-protected clusters (MPC): Au 30 (StBu) 18 , Au 30 (SPh) 18 , and Au 30 (SPh-pNO 2 ) 18 . Au 30 (StBu) 18 is known in the literature, and its crystal structure is available. In contrast, Au 30 (SPh) 18 and Au 30 (SPh-pNO 2 ) 18 are two species that have been designed by replacing the tert-butyl organic residues of Au 30 (StBu) 18 with aromatic ones so as to investigate the effects of ligand replacement on the optical response of Au nanomolecules. By analogy to a previously studied Au 23 (SR)16– anionic species, despite distinct differences in charge and chemical composition, a substantial ligand enhancement of the absorption intensity in the optical region is also obtained for the Au 30 (SPh-pNO 2 ) 18 MPC. Furthermore, the use of conjugated aromatic ligands with properly chosen electron-withdrawing substituents and exhibiting steric hindrance so as to also achieve charge decompression at the surface is therefore demonstrated as a general approach to enhancing the MPC photoabsorption intensity in the optical region. In addition, we here subject the ligand-enhancement phenomenon to a detailed analysis based on the fragment projection of electronic excited states and on induced transition densities, leading to a better understanding of the physical origin of this phenomenon, thus opening avenues to its more precise control and exploitation.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Comprehensive Quantitative Analysis of Ovarian and Breast Cancer Tumor Peptidomes

Aberrant degradation of proteins is associated with many pathological states, including cancers. Mass spectrometric analysis of tumor peptidomes, the intracellular and intercellular products of protein degradation, has the potential to provide biological insights on proteolytic processing in cancer. However, attempts to use the information on these smaller protein degradation products from tumors for biomarker discovery and cancer biology studies have been fairly limited to date, largely due to the lack of effective approaches for robust peptidomics identification and quantification, and the prevalence of confounding factors and biases associated with sample handling and processing. Herein, we have developed an effective and robust analytical platform for comprehensive analyses of tissue peptidomes, which is suitable for high throughput quantitative studies. The reproducibility and coverage of the platform, as well as the suitability of clinical ovarian tumor and patient-derived breast tumor xenograft samples with post-excision delay of up to 60 min before freezing for peptidomics analysis, have been demonstrated. Moreover, our data also show that the peptidomics profiles can effectively separate breast cancer subtypes, reflecting tumor-associated protease activities. Peptidomics complements results obtainable from conventional bottom-up proteomics, and provides insights not readily obtainable from such approaches.

Environmental Molecular Sciences Laboratory↗
DOE OSTI2021

Radiative properties of quantum emitters in boron nitride from excited state calculations and Bayesian analysis

Abstract Point defects in hexagonal boron nitride (hBN) have attracted growing attention as bright single-photon emitters. However, understanding of their atomic structure and radiative properties remains incomplete. Here we study the excited states and radiative lifetimes of over 20 native defects and carbon or oxygen impurities in hBN using ab initio density functional theory and GW plus Bethe-Salpeter equation calculations, generating a large data set of their emission energy, polarization and lifetime. We find a wide variability across quantum emitters, with exciton energies ranging from 0.3 to 4 eV and radiative lifetimes from ns to ms for different defect structures. Through a Bayesian statistical analysis, we identify various high-likelihood charge-neutral defect emitters, among which the native V N N B defect is predicted to possess emission energy and radiative lifetime in agreement with experiments. Our work advances the microscopic understanding of hBN single-photon emitters and introduces a computational framework to characterize and identify quantum emitters in 2D materials.

Chemistry↗
DOE OSTI2023

Hydropower Potential at Non-Powered Dams: A Multi-Criteria Decision Analysis Tool based on Grid, Community, Industry, and Environmental Impacts

Non-powered dams (NPDs) are dams that do not include hydraulic turbine (hydropower) equipment. Currently, there are more than 80,000 such dams in the United States, which provide a variety of non-energy benefits, including flood control, water supply, navigation, and recreation. Approximately 500 of these NPDs are identified as having the potential to add hydropower generation (totaling up to a capacity of more than 8200 MW). A large share of investment costs and environmental impacts of dam construction have already been incurred at these NPDs. Hence, adding power to the existing dam structure is hypothesized to be achieved at a lower cost, with less risk, and a shorter timeframe than the development required for new dam construction. The abundance of NPDs, the associated environmental favorability, and cost advantages, combined with the reliability, predictability, and dispatchability of hydropower, make NPDs a strong candidate in the nation’s renewable energy portfolio. To assess the NPD to hydropower conversion potential, in this study, we developed a GIS-based multi-criterial decision analysis tool, which allows users to rank these NPDs based on the grid, community, industry, and environmental impacts (i.e., GCIE impacts). This web-based interactive tool (developed using open-source Python and JavaScript) lets the user choose from a wide range of features to define each of the GCIE impact scores through a user-friendly graphical user interface. These features are related to dam operation, hydropower generation opportunity, power market economy, social vulnerability and risk, proximity to critical infrastructure and energy generating facilities, environmental concerns (air, water, and critical habitat), and exposure to natural hazards. The overall priority score of NPDs is calculated based on user-defined weights for each of the GCIE impact scores. Besides ranking NPDs, the tool can also be used to estimate the energy-storage feasibility (battery, hydrogen, and pump-storage hydropower) at each of the potential sites.

13 HYDRO ENERGY↗
DOE OSTI2014

Analysis of stimulated Raman backscatter and stimulated Brillouin backscatter in experiments performed on SG-III prototype facility with a spectral analysis code

Experiments about the observations of stimulated Raman backscatter (SRS) and stimulated Brillouin backscatter (SBS) in Hohlraum were performed on Shenguang-III (SG-III) prototype facility for the first time in 2011. In this paper, relevant experimental results are analyzed for the first time with a one-dimension spectral analysis code, which is developed to study the coexistent process of SRS and SBS in Hohlraum plasma condition. Spectral features of the backscattered light are discussed with different plasma parameters. In the case of empty Hohlraum experiments, simulation results indicate that SBS, which grows fast at the energy deposition region near the Hohlraum wall, is the dominant instability process. The time resolved spectra of SRS and SBS are numerically obtained, which agree with the experimental observations. For the gas-filled Hohlraum experiments, simulation results show that SBS grows fastest in Au plasma and amplifies convectively in C{sub 5}H{sub 12} gas, whereas SRS mainly grows in the high density region of the C{sub 5}H{sub 12} gas. Gain spectra and the spectra of backscattered light are simulated along the ray path, which clearly show the location where the intensity of scattered light with a certain wavelength increases. This work is helpful to comprehend the observed spectral features of SRS and SBS. The experiments and relevant analysis provide references for the ignition target design in future.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗