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At least 865 records · Page 48

Molecular dynamics investigation of radiation damage in semiconductors

Results of a molecular dynamics investigation of the effects of radiation damage on the crystallographic structure of semiconductors are reported. Particular cosiderastion is given to the formation of point defects and small defect complexes in silicon at the end of a radiation-damage cascade. The calculations described make use of the equivalent crystal theory of Smith and Banerjea (1988). Results on the existence of an atomic displacement threshold, the defect formation energy, and some crystallographic information on the defects observed are reported.

Good, Brian S.↗

Model Evaluation Protocol for Fire Models Involving Fuels at Liquefied Natural Gas Facilities.

This document provides a description of the model evaluation protocol (MEP) for pool fires, jet fires, and fireballs involving liquefied natural gas (LNG), refrigerant fluids, and byproducts at LNG facilities. The purpose of the MEP is to provide procedures regarding the assessment of a model's suitability to predict heat flux from fires. Three components, namely, a scientific assessment, model verification, and model validation comprise the MEP. The evaluation of a model satisfying these three components is to be documented in the form of a model evaluation report (MER). Discussion of models for the prediction of fire, detailed information on each of the three MEP components, the MEP procedure regarding new versions of previously approved models, and the format of the model evaluation report (MER) are provided.

03 NATURAL GAS↗

Model Evaluation Protocol for Fire Models Involving Fuels at Liquefied Natural Gas Facilities (Version 2)

This document provides a description of the model evaluation protocol (MEP) for pool fires, jet fires, and fireballs involving liquefied natural gas (LNG) and processing fuels at LNG facilities. The purpose of the MEP is to provide procedures regarding the assessment of a model’s suitability to predict heat flux from fires. Three components, namely, a scientific assessment, model verification, and model validation comprise the MEP. The evaluation of a model satisfying these three components is to be documented in the form of a model evaluation report (MER). Discussion of models for the prediction of fire, detailed information on each of the three MEP components, the MEP procedure regarding new versions of previously approved models, and the format of the model evaluation report (MER) are provided.

03 NATURAL GAS↗

Effect of polynucleotides on the dimerization of glycine

Results from experiments to determine the effect of polynucleotides on abiological formation of peptide bonds are reported. The reaction between glycine molecules in an aqueous phase in the presence of a condensing agent was chosen as a model, with polyphosphates being selected as the condensing agent for biologically relevant peptide formation. Four types of polynucleotides were used: polygluanic acid (G), polyuridic acid (U), polyadenylic acid (A), and polycytidylic acid (C); the effects of small anions, acetate, chloride, and phosphate, were also studied. Procedures are given, including concentrations, pH, and incubation time, and the type of amino acid analyzer. The diglycine yields were, in order of most to least: G, C, A, U, and are diagrammed as a function of time; rate of formation followed the same order of magnitude as the final yields. Anion presence displayed no discernible effect. The results are taken to indicate that polynucleotides do have an effect on the formation of peptide bonds, an effect significant in the understanding of chemical evolution.

Mizutani, H.↗

Lunar Transportation Facilities and Operations Study, option 2

During the Option 2 period of the Lunar Transportation Facilities and Operations Study (LTFOS), a joint McDonnell Douglas Space Systems Company Kennedy Space Center (MDSSC-KSC) and National Aeronautics and Space Administration Kennedy Space Center (NASA-KSC) Study team conducted a comparison of the functional testing of the RL-10 and Space Shuttle Main Engine, a quick-look impact assessment of the Synthesis Group Report, and a detailed assessment of the Synthesis Group Report. The results of these KSC LTFOS team efforts are included. The most recent study task effort was a detailed assessment of the Synthesis Group Report. The assessment was conducted to determine the impact on planetary launch and landing facilities and operations. The result of that effort is a report entitled 'Analysis of the Synthesis Group Report, its Architectures and their Impacts on PSS Launch and Landing Operations' and is contained in Appendix A. The report is structured in a briefing format with facing pages as opposed to a narrative style. A quick-look assessment of the Synthesis Group Report was conducted to determine the impact of implementing the recommendations of the Synthesis Group on KSC launch facilities and operations. The data was documented in a presentation format as requested by Kennedy Space Center Technology and Advanced Projects Office and is included in Appendix B. Appendix C is a white paper on the comparison of the functional testing of the RL-10 and Space Shuttle Main Engine. The comparison was undertaken to provide insight regarding common test requirements that would be applicable to Lunar and Mars Excursion Vehicles (LEV and MEV).

Source record↗

The Formation of Ice upon Airplanes in Flight

This report describes the atmospheric conditions under which ice is formed upon the exposed parts of airplanes in flight. It identifies the formation found under different conditions, and describes some studies of preventative means.

Carroll, Thomas↗

Low-Temperature Gold Deposition Improves CdTe Back Contacts

Improved back contacts can benefit CdTe photovoltaics (PV). In this work, Cd(Se,Te) PV absorbers are cooled during Au evaporation to thermally quench a chemical reaction occurring between gold and CdTe and the generation of a reaction product that lowers device efficiency. Reducing substrate temperature enhances PV power conversion efficiency via open-circuit voltage and fill factor increases. X-ray photoelectron spectroscopy (XPS) reveals that lower temperature also reduces chemical perturbations of the CdTe, potentially linking back contact formation to a CdTe degradation product that hinders PV performance. Comparing reaction enthalpy and substrate heating energy shows that back contact formation by sputtering elemental metals onto ZnTe may exhibit a degradation pathway analogous to that of CdTe/Au reported here. Degradation-diminishing contact formation processes are therefore of general interest for optoelectronic devices, and the reduced substrate temperature in this study is one example.

14 SOLAR ENERGY↗

Experimental Aging and Lifetime Prediction in Grid Applications for Large-Format Commercial Li-Ion Batteries

Due to the growth of electric vehicle and stationary energy storage markets, the production and use of lithium-ion batteries has grown exponentially in recent years. For many of these applications, large-format lithium-ion batteries are being utilized, as large cells have less inactive material relative to their energy capacity and require fewer electrical connections to assemble into packs. And especially for stationary energy storage systems, where energy delivered is the only revenue source, the economics of these battery systems is highly dependent on cell lifetime. However, testing of large-format lithium-ion batteries is time consuming and requires high current channels and large testing chambers, making information on the performance of commercial, large-format lithium-ion batteries hard to come by. Here, accelerated aging test data from four commercial large-format lithium-ion batteries is reported. These batteries span both NMC-Gr and LFP-Gr cell chemistries, pouch and prismatic formats, and a range of cell designs with varying power capabilities. Accelerated aging test results are analyzed to examine both cell performance, in terms of efficiency and thermal response under load, as well as cell lifetime. Cell thermal response is characterized by measuring temperature during cycle aging, which is used to calculated a normalized thermal resistance value that may help estimate both cell cooling needs or to help extrapolate aging test results to different thermal environments. Cell lifetime is evaluated qualitatively, considering simply the average calendar and cycle life across a range of conditions, as well as quantitatively, using statistical modeling and machine-learning methods to identify predictive aging models from the accelerated aging data. These predictive aging models are then used to investigate cell sensitivities to stressors, such as cycling temperature, voltage window, and C-rate, as well as to predict cell lifetime in various stationary storage applications. Results from this work show that cell lifetime and sensitivity to aging conditions varies substantially across commercial cells, necessitating testing for specific cell formats to make quantitative lifetime predictions. That being said, all commercial cells tested here are predicted to reach at least 10-year lifetimes for stationary storage applications. Based on the aging test results and modeling, some cells are expected to be relatively insensitive to temperature and use-case, making them suited for simple use cases with little or no thermal management and simple controls, while the lifetime of other cells could be extended to 20+ years if operated with thermal management and degradation-aware controls.

battery↗

Neutron generation dynamics inside a MA-class dense plasma focus Z-pinch

Dense plasma focii (DPFs) are appealing as energy efficient sources of short pulses of ions, neutrons, and x rays. The output of these sources is expected to scale with input current (I4), but has been shown to drop at the MA level [S. K. H. Auluck, “On the failure of neutron yield scaling in the dense plasma focus,” Phys. Plasmas 30, 080701 (2023)]. New results on the MegaJOuLe Neutron Imaging Radiography DPF showed neutron yield production in agreement with the input current scaling beyond the previously observed drop. This work provides insight into the pinch formation on a DPF and reports on the two different mechanisms leading to neutron generation inside a DPF using a combination of kinetic simulations and experimental data. A combination of particle-in-cell (PIC) and 1D shock theory results are used to describe the pinch formation and disassembly and the corresponding thermonuclear and beam-target mechanisms. The temporal evolution of the pinch column predicted by the PIC simulations shows qualitative agreement with the experimental data from plasma photon emission as well as temporal neutron pulse shapes. In MJ-class DPFs, both thermonuclear and beam-target mechanisms can occur over the course of the implosion and contribute to the total neutron production. Hence the neutron source size of a DPF will change throughout the implosion. Experimental neutron radiographs show the increase in source size as the pinch breaks apart, in agreement with simulation's prediction.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Formation and Diagnostics of Collisionless Shocks in Laser-Produced Plasmas (Final Report)

Collisions of supersonic flows occur frequently in astrophysics, and the resulting shock waves are responsible for the properties of many astrophysical phenomena, such as supernova remnants, Gamma Ray Bursts and jets from Active Galactic Nuclei. Because of the low density of astrophysical plasmas, the mean free path due to Coulomb collisions is typically very large; therefore, most shock waves in astrophysics are “collisionless” and form due to plasma instabilities and self-generated magnetic fields. Laboratory experiments at DOE high energy density (HED) facilities can achieve the conditions necessary for the formation of collisionless shocks and will provide a unique avenue for studying the nonlinear physics of shock waves. This project investigates the parameters and experimental configurations needed for the creation of collisionless shocks in the laboratory experiments. This study is being performed with state of the art 3D kinetic plasma simulations. Recent advances in ab-initio particle-in-cell (PIC) simulations of astrophysical shocks enable us to simulate shock formation on timescales and in geometries relevant to the laboratory experiments. The main goal of the proposal is to ascertain which signatures of shock physics can be extracted from the realistic experiments, accounting for limitations imposed by finite spatial and time scales in the lab. To aid the interpretation of current and future experimental data, PIC simulation data have been analyzed using the same diagnostic techniques as used in the laboratory, such as proton radiography and neutronics, to unambiguously predict the experimental signatures of relevant collisionless shock phenomena.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Soot Formation and Ignition Characteristics of Ethanol/Gasoline Blends in a Rapid Compression Machine

With the ever-increasing demand for sustainable energy, alcohol fuels have garnered interest for use in heavy duty engines. The significant infrastructure for ethanol production and blending of ethanol with gasoline make these fuels/fuel blends desirable candidates. However, development of heavy duty engine technology that is capable of burning alcohol fuels while retaining the advantages of traditional diesel combustion requires an improved understanding of the soot formation for these fuels under conditions relevant to mixing-controlled combustion. This work uses an extinction diagnostic to study the sooting tendency of ethanol and gasoline/ethanol blends ranging from E10 to E98 during ignition in a homogeneous environment. Experiments were conducted in a rapid compression machine (RCM) for compressed conditions of 20 ± 1 bar and an approximately constant temperature (± 10K) which was unique for each fuel. For a given soot volume fraction, a linear relationship was observed between ethanol content and the equivalence ratio in which that soot volume fraction was formed. Accounting for the oxygenated nature of ethanol, E85 and E98 fuels produced similar amounts of soot at a given Φ ox, , suggesting other factors outside of fuel oxygen content, such as fuel morphology, impact soot formation. Ignition delay data is reported for compressed pressures of 20 ± 1 bar and compressed temperatures ranging from 633 – 670 K for E10 and 771 – 789 K for E98. Varying pressures for E10 and E98 at conditions producing similar soot volume fractions demonstrated a linear dependence of soot formation on pressure, regardless of if the pressure considered was at top dead center or peak combustion pressure. Furthermore, the data gleaned from this work will be used to select soot models and chemical kinetic mechanisms for RCM simulations to ultimately model heavy duty engine technology with the studied fuels.

33 ADVANCED PROPULSION SYSTEMS↗

Impact of Pendant Amine Basicity on Electrochemically-Promoted Cobalt Hydride Formation: Kinetic and Mechanistic Analysis

Here, we report the role of pendant amine basicity on the proton-coupled electron transfer (PCET) reactivity for the conversion of [Co III Cp(P Ph 2 N R 2 )(CH 3 CN)] 2+ complexes to [HCo III Cp(P Ph 2 N R 2 )] + , which is a key transformation involved in catalytic CO 2 conversion to formate and in H 2 evolution. Three complexes were studied, where the amine substituent (R) varies from benzyl, methoxyphenyl, or phenyl. In previous work on the benzyl system, we showed that the amine on the P Ph 2 N Bn 2 ligand serves as a kinetically accessible protonation site and enables three participating hydride formation mechanisms. In this work, a combination of electrochemical measurements and theoretical calculations were used to show that the electronic donation at the pendant amine influences the accessible PCET mechanism and proton transfer kinetics related to cobalt hydride formation under analogous reaction conditions. Notably, the amine with the most electron-donating substituent correlates to the lowest barrier for amine protonation, and specific cobalt hydride formation mechanisms can be shut off for the amine with the least electron-donating substituent. The mechanistic and kinetic changes upon modulation of the amine substituent have great implications for overall catalytic efficiency and selectivity, especially to generate the cobalt hydride intermediate involved in selective CO 2 reduction to formate. This work shows how to exploit kinetic basicity using ligand-cooperative design to facilitate PCET reactions involved in energy related transformations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Synthesizing Stellar Populations in South Pole Telescope Galaxy Clusters. I. Ages of Quiescent Member Galaxies at 0.3 < $\textit{z}$ < 1.4

Using stellar population synthesis models to infer star formation histories (SFHs), we analyze photometry and spectroscopy of a large sample of quiescent galaxies that are members of Sunyaev–Zel'dovich (SZ)-selected galaxy clusters across a wide range of redshifts. We calculate stellar masses and mass-weighted ages for 837 quiescent cluster members at 0.3 < $\textit{z}$ < 1.4 using rest-frame optical spectra and the Python-based Prospector framework, from 61 clusters in the SPT-GMOS Spectroscopic Survey (0.3 < $\textit{z}$ < 0.9) and three clusters in the SPT Hi-z cluster sample (1.25 < $\textit{z}$ < 1.4). We analyze spectra of subpopulations divided into bins of redshift, stellar mass, cluster mass, and velocity-radius phase-space location, as well as by creating composite spectra of quiescent member galaxies. We find that quiescent galaxies in our data set sample a diversity of SFHs, with a median formation redshift (corresponding to the lookback time from the redshift of observation to when a galaxy forms 50% of its mass, $t_{50}$) of $\textit{z}$ = 2.8 ± 0.5, which is similar to or marginally higher than that of massive quiescent field and cluster galaxy studies. We also report median age–stellar mass relations for the full sample (age of the universe at $t_{50}$ (Gyr) = 2.52 (±0.04)–1.66 (±0.12) log$_{10}(M/10^{11}M_⊙$)) and recover downsizing trends across stellar mass; we find that massive galaxies in our cluster sample form on aggregate ~0.75 Gyr earlier than lower-mass galaxies. We also find marginally steeper age–mass relations at high redshifts, and report a bigger difference in formation redshifts across stellar mass for fixed environment, relative to formation redshifts across environment for fixed stellar mass.

79 ASTRONOMY AND ASTROPHYSICS↗

Particle size of several plutonium-238 oxide fuel samples from oxalate precipitation processes

Particle size of 238 PuO 2 powders is an important factor in determining the structural integrity of fuel pellets hot-pressed from the oxide powder. Understanding the evolution of particle size during aqueous processing is a first step in assuring control of particle size throughout the pellet formation process. Measured particle sizes are reported here, and discussed in terms of measured particle size changes occurring during calcining, observed aggregation of particulate, and particle morphology. Morphology and aggregation are related to surface energy, which governs granule formation and hot pressing behavior. Results are discussed in terms of reported dependence of oxide morphology on process temperatures and reagent concentrations.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Competitive effects of glucan’s main hydrolysates on biochar formation: A combined experiment and density functional theory analysis

We report the complexity of polysaccharide hydrothermal products increases the difficulty of exploring the formation of biochar, limiting the development of biochar. This work clarifies the completive effects of glucan’s main hydrolysates on biochar formation from three aspects: experimental, thermodynamic, and kinetic. The products distribution illustrates that 5-HMF, FA, and LA are mainly involved in the formation of biochar. Biochar mainly includes furan ring, ether group, and ester group by the analysis of magic-angle-spinning nuclear magnetic resonance, X-ray photoelectron spectroscopy, and elemental analysis. Combined experiments and density functional theory analysis, the etherification reaction of 5-HMF itself is most likely to occur and is key to form biochar, followed by the esterification of FA with 5-HMF, and then the etherification of 5-HMF and LA. The further verified experiments also manifest these results. This work will develop a foundation for exploring the complex formation mechanism of cellulose-based biochar.

59 BASIC BIOLOGICAL SCIENCES↗

Efficient Nighttime Biogenic SOA Formation in a Polluted Residual Layer

Abstract Organic nitrates formed from nighttime reaction between anthropogenic nitrate radicals (NO3) and biogenic volatile organic compounds (BVOCs) are potentially an important but highly uncertain source of secondary organic aerosol (SOA). Here we report on the enhanced nighttime biogenic SOA formation observed in a polluted residual layer over Sacramento, California, the morning of 15 June 2010 during the Carbonaceous Aerosols and Radiative Effects Study (CARES). Trajectory analysis showed that the residual layer air, containing trace amounts of isoprene and monoterpenes left over after nighttime oxidation, was influenced by the San Francisco Bay Area emissions the previous evening. The residual layer aerosol was also enriched in nitrate, with about 64% of it estimated to be in the form of organic nitrates. The nitrate:organic mass ratio of the SOA was about 0.47±0.044, which corresponds to the range typically found in isoprene mononitrates. Assuming the SOA was composed of organic mononitrates, its nominal molecular weight was estimated at 186±11 g mol-1, consistent with the highly functionalized isoprene hydroxynitrates that have been observed in the particle phase in the southeast United States. Overall, our findings show that the efficiency of nighttime biogenic SOA formation, expressed as the change in organic aerosol mass relative to carbon monoxide (?OA/?CO), was about 100 µg m-3 ppmv, which falls in the range 77-157 µg m-3 ppmv previously estimated for enhanced daytime SOA formation from mixed anthropogenic and biogenic emissions during CARES.

Zaveri, Rahul A.↗

NASA Glenn Wind Tunnel Model Systems Criteria

This report describes criteria for the design, analysis, quality assurance, and documentation of models that are to be tested in the wind tunnel facilities at the NASA Glenn Research Center. This report presents two methods for computing model allowable stresses on the basis of the yield stress or ultimate stress, and it defines project procedures to test models in the NASA Glenn aeropropulsion facilities. Both customer-furnished and in-house model systems are discussed. The functions of the facility personnel and customers are defined. The format for the pretest meetings, safety permit process, and model reviews are outlined. The format for the model systems report (a requirement for each model that is to be tested at NASA Glenn) is described, the engineers responsible for developing the model systems report are listed, and the timetable for its delivery to the project engineer is given.

Soeder, Ronald H.↗

Effects of surface vacancy-adatom pair formation on PFC tungsten surface morphological response

Abstract We report a simulation study of the effect of He-irradiation-induced surface vacancy-adatom pair formation on the surface morphological evolution of plasma-facing component (PFC) tungsten and examine a number of factors that impact such evolution. Our analysis is based on self-consistent dynamical simulations according to an atomistically-informed, continuum-scale surface evolution model that has been developed following a hierarchical multiscale modeling strategy and can access the spatiotemporal scales of relevance to fuzz formation. The model accounts for the flux of surface adatoms generated as a result of the surface vacancy-adatom pair formation effect upon He implantation, which contributes to the anisotropic growth of surface nanostructural features due to the different rates of adatom diffusion along and across step edges of islands on the tungsten surface. We have carried out atomic-scale computations of optimal diffusion pathways along and across island step edges on the W(110) surface and calculated Ehrlich–Schwoebel (ES) barriers in adatom diffusion along and across such step edges. This aspect of surface adatom diffusion contributes to anisotropic surface atomic fluxes, terrace and step diffusive currents, and has been incorporated into our PFC surface evolution model, which predicts the formation of preferentially aligned nanoridge stripe patterns on the PFC surface. We establish that these anisotropic diffusive currents accelerate nanotendril growth on the PFC surface and the onset of surface nanostructure pattern formation. We also explore systematically the dependence of the PFC surface morphological response on the surface temperature and He ion incident flux, characterize in detail the resulting surface topographies and growth kinetics, and compare the predicted surface morphologies with experimental observations. Our simulation predictions for the emerging surface nanostructure patterns under certain plasma exposure conditions are consistent with experimental findings in the literature.

36 MATERIALS SCIENCE↗