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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 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Modification of a force field for molecular dynamics simulations of silicon etching by chlorine atoms

Here, a modified classical molecular dynamics (MD) force field is presented for the interaction between silicon (Si) and chlorine (Cl). The original version of the force field is shown to significantly overestimate the probability of Si etching by thermal Cl atoms. However, the modified force field corrects this problem and results in generally good agreement with experimental data. Further, it is shown that while the modification of the force field improves the prediction of Si spontaneous etching with Cl atoms, it does not degrade predictions of atomic-layer etching of Si with Cl[Formula: see text] molecules.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2026

Medium-induced modification of azimuthal correlations of electrons from heavy-flavor hadron decays with charged particles in Pb–Pb collisions at $\mathbf {\sqrt{s_{\textrm{NN}}} = 5.02}$ TeV

The azimuthal-correlation distributions between electrons from the decays of heavy-flavor hadrons and associated charged particles in Pb–Pb collisions at $\sqrt{s_{\textrm{NN}}} = 5.02$ TeV are reported for the 0–10% and 30–50% centrality classes. This measurement provides access to the jet-like correlation observables in the heavy-flavor sector in Pb–Pb collisions. The analysis is performed for trigger electrons from heavy-flavor hadron decays with transverse momentum $4< p_\textrm{T}^\textrm{e} < 16~\textrm{GeV}/c$, considering associated particles within the transverse-momentum range $1< p_\textrm{T}^\textrm{assoc} < 7$ GeV/c, and a pseudorapidity difference of $|\Delta \eta |<1$ between the trigger electron and associated particles. The per-trigger nuclear modification factor ( I AA ) is calculated to compare the near- and away-side peak yields to those in pp collisions at $\sqrt{s} = 5.02$ TeV. In 0–10% central collisions, the indicates a hint of enhancement of associated-particle yields with $p_\textrm{T}<3$ GeV/c on the near side, and a suppression of yields with $p_\textrm{T}>4$ GeV/c on the away side. The I AA for electron triggers from heavy-flavor hadron decays is compared with that for light-flavor and strange-particle triggers to investigate the dependence on different fragmentation processes and parton-medium dynamics, and is found to be the same within uncertainties.

Abualrob, I. J. [University of Houston] (ORCID:000↗
DOE OSTI2023

Reactive Extrusion of Waste Plastics with Compatibilizer and Lightly Pyrolyzed Crumb Rubber for Asphalt Modification

Modifying asphalt is a potentially high-value application for reusing waste plastics because of the high-volume usage of asphalt in highway construction. However, simply blending hot plastics and asphalt encounters difficulties related to the poor solubility of polymers, which limits the formation of a swollen network with asphalt molecules. The polymer phases also tend to coalesce and separate from asphalt during high-temperature storage in static conditions. The present study developed an innovative process to stabilize waste plastics in asphalt and improve binder storage stability by using lightly pyrolyzed crumb rubber together with a chemical compatibilizer. Both polymers were extruded to produce a thermoplastic elastomer (TPE) for asphalt modification. The mechanical performance and chemical reactions of TPEs were characterized via tension test and Fourier transform infrared spectroscopy. The storage stability and rheological properties of modified binder blends were evaluated through laboratory asphalt stability test and dynamic shear rheometer test. Polymer phases and network structures were characterized through optical microscopy. It was found that the pyrolyzed and reactive extrusion process improved the rubber solubility and polymer interaction, and therefore the storage stability of modified binder blends. The co-existence of rigid plastic and soft rubbery regimes in an entangled network provided a promising pathway to improve the mechanical performance of asphalt binders in both high- and low-temperature domains.

Ma, Yuetan↗
DOE OSTI2023

Analysis of a macrophage carbamylated proteome reveals a function in post-translational modification crosstalk

Background. Lysine carbamylation is a biomarker of rheumatoid arthritis and kidney diseases. However, its cellular function is understudied due to the lack of tools for systematic analysis of this post-translational modification (PTM). Methods. We adapted a method to analyze carbamylated peptides by co-affinity purification with acetylated peptides based on the cross-reactivity of anti-acetyllysine antibodies. We also performed immobilized-metal affinity chromatography to enrich for phosphopeptides, which allowed us to obtain multi-PTM information from the same samples. Results. By testing the pipeline with RAW 264.7 macrophages treated with bacterial lipopolysaccharide, 7,299, 8,923 and 47,637 acetylated, carbamylated, and phosphorylated peptides were identified, respectively. Our analysis showed that carbamylation occurs on proteins from a variety of functions on sites with similar as well as distinct motifs compared to acetylation. To investigate possible PTM crosstalk, we integrated the carbamylation data with acetylation and phosphorylation data, leading to the identification 1,183 proteins that were modified by all 3 PTMs. Among these proteins, 54 had all 3 PTMs regulated by lipopolysaccharide and were enriched in immune signaling pathways, and in particular, the ubiquitin-proteasome pathway. We found that carbamylation of linear diubiquitin blocks the activity of the anti-inflammatory deubiquitinase OTULIN. Conclusions. Overall, our data show that anti-acetyllysine antibodies can be used for effective enrichment of carbamylated peptides. Moreover, carbamylation may play a role in PTM crosstalk with acetylation and phosphorylation, and that it is involved in regulating ubiquitination in vitro.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Targeting hydroxycinnamoyl CoA: shikimate hydroxycinnamoyl transferase for lignin modification in Brachypodium distachyon

Abstract Background Hydroxycinnamoyl CoA: shikimate hydroxycinnamoyl transferase (HCT) is a central enzyme of the so-called “esters” pathway to monolignols. As originally envisioned, HCT functions twice in this pathway, to form coumaroyl shikimate and then, in the “reverse” direction, to convert caffeoyl shikimate to caffeoyl CoA. The discovery of a caffeoyl shikimate esterase (CSE) that forms caffeic acid directly from caffeoyl shikimate calls into question the need for the reverse HCT reaction in lignin biosynthesis. Loss of function of HCT gives severe growth phenotypes in several dicot plants, but less so in some monocots, questioning whether this enzyme, and therefore the shikimate shunt, plays the same role in both monocots and dicots. The model grass Brachypodium distachyon has two HCT genes, but lacks a classical CSE gene. This study was therefore conducted to evaluate the utility of HCT as a target for lignin modification in a species with an “incomplete” shikimate shunt. Results The kinetic properties of recombinant B. distachyon HCTs were compared with those from Arabidopsis thaliana , Medicago truncatula , and Panicum virgatum (switchgrass) for both the forward and reverse reactions. Along with two M. truncatula HCTs, B. distachyon HCT2 had the least kinetically unfavorable reverse HCT reaction, and this enzyme is induced when HCT1 is down-regulated. Down regulation of B. distachyon HCT1, or co-down-regulation of HCT1 and HCT2, by RNA interference led to reduced lignin levels, with only modest changes in lignin composition and molecular weight. Conclusions Down-regulation of HCT1, or co-down-regulation of both HCT genes, in B. distachyon results in less extensive changes in lignin content/composition and cell wall structure than observed following HCT down-regulation in dicots, with little negative impact on biomass yield. Nevertheless, HCT down-regulation leads to significant improvements in biomass saccharification efficiency, making this gene a preferred target for biotechnological improvement of grasses for bioprocessing.

09 BIOMASS FUELS↗
DOE OSTI2025

Improved interfacial li-ion transport in composite polymer electrolytes via surface modification of LLZO

Composite polymer electrolytes that incorporate ceramic fillers in a polymer matrix offer mechanical strength and flexibility as solid electrolytes for lithium metal batteries. However, fast Li + transport between polymer and Li + -conductive filler phases is not a simple achievement due to high barriers for Li + exchange across the interphase. This study demonstrates how modification of Li 7 La 3 Zr 2 O 12 (LLZO) nanofiller surfaces with silane chemistries influences Li + transport at local and global electrolyte scales. Anhydrous reactions covalently link amine-functionalized silanes [(3-aminopropyl)triethoxysilane (APTES)] to LLZO nanoparticles, which protects LLZO in air. APTES functionalization lowers the poly (ethylene oxide) (PEO)-LLZO interphase resistance to half that of unmodified LLZO and increases effective Li + transference number, while insulating Al 2 O 3 completely blocks ion exchange and lowers transference number and conductivity in PEO-lithium bis(trifluoromethanesulfonyl)imide (LiTFSI)-LLZO composites. Modeling an inner resistive interphase between LLZO and PEO surrounded by an outer conductive interphase explains non-linear conductivity trends. Solid-state 7 Li & 6 Li nuclear magnetic resonance shows Li + only exchanges between PEO-LiTFSI and some LLZO interphase, with no appreciable Li + transport through bulk LLZO. Surface functionalization is a promising path toward lowering the polymer-ceramic interphase resistance. This work demonstrates that local changes in Li + transport affect macroscopic performance, highlighting the intricate relationships between all interfaces in inherently heterogeneous composite polymer electrolytes.

25 ENERGY STORAGE↗
DOE OSTI2020

Radiation-Induced Modifications in Copper Oxide Growth

Radiation-induced effects and their influence on oxidation processes were evaluated for their use as a forensic tool for special nuclear material (SNM). A beam of 10 MeV Au³⁺ ions was used to mimic the accumulation of microstructural damage from self-irradiation through the decay of radionuclides. Several copper samples were irradiated as suitable surrogate materials at 200 °C with a flux of 1x10¹² ions/cm·s to damage levels of 5, 10, and 15 displacements per atom (dpa). This corresponds to about 50, 100, and 150 years, respectively, of accumulated α-decay damage in a PuGa alloy assuming a damage rate of 0.1 dpa/year. After irradiation, all samples were exposed to an accelerated aging process induced by thermal treatment at 350 °C for 1 hour in air. This resulted in the growth of a mixed oxide layer (Cu₂O and CuO) which was characterized in detail using several complementary analytical techniques: Scanning Electron Microscopy, Raman spectroscopy, Synchrotron X-ray diffraction (transmission mode), and Grazing Incidence X-ray diffraction. The oxide layer growth of irradiated Cu at 350°C is distinctly modified as a result of the ion irradiation. Most notably, the growth of the CuO phase is suppressed with increasing radiation damage on the Cu substrate, and structural changes occurred in the Cu₂O phase. These results indicate that damage from self-irradiation over time can cause quantifiable modifications in the oxidation process of metals that could be harnessed for their use as a novel forensic tool.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Options for Future Fuel/Basket Modifications for DPC Disposition

Deliverable Description: Identify and evaluate options for fuel and basket modifications, for dual-purpose canisters (DPCs) to be loaded in the future, that would substantially reduce the probability of post closure criticality after waste package breach and flooding with ground water. Planned work in FY20 will examine the feasibility of criticality control features, particularly neutron absorbing inserts or replacement channels for boiling water reactor (BWR) fuel assemblies. The expected outcome is additional engineering information that can be used to guide the R&D program, and to support future stakeholder interactions. This document will be incorporated into planned deliverable DPC Disposal Concepts of Operation (M3 SF-20SNO10305052, 18S ep20).

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2020

Modifications to the Bubble experiment and preparation for additional irradiations

SHINE Medical Technologies is planning to use neutron-induced fission in a subcritical low-enriched-uranium uranyl sulfate target solution for production of 99 Mo. During this operation, the solution will undergo self-heating due to fissioning of the uranium, radiolytic decomposition of the water, and circulation due to thermal gradients generated in the solution, and will be cooled by cooling tubes running through the annulus and from cooling outside the annulus. Because the formation of the radiolysis-induced bubbles (H 2 and O 2 ) and their size and dynamics will impact the operational parameters of the liquid target, an understanding of bubble behavior is critical for the ability to predict the behavior of the target solution during this operation. It is also important to be able to predict the thermal gradients and the circulation in the vessel. Researchers at Argonne National Laboratory have designed an experimental setup to study radiolytic gas formation in uranyl sulfate under direct electron beam irradiation and have conducted initial experiments. Results of those experiments provided invaluable information on thermal hydraulic behavior of the solution and some information on bubble formation and behavior, but those initial experiments fell short in the measurements of the gas generation rates and bubble behavior. To address the shortcomings of the original experiment, the irradiation setup was modified to improve our abilities to measure gas generation rates and measure the temperature distribution in the solution with better precision. Modifications to the experimental setup and preparation for the irradiations are described below.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2021

Modifications to MiniFuel Vehicle Needed to Enable Higher Temperature UO 2 Irradiation Capabilities (Summarizing Issue Report)

The Advanced Fuels Campaign (AFC) within the US Department of Energy Office of Nuclear Energy (DOE-NE) supported the conception and initial demonstration of the miniature fuel (MiniFuel) irradiation capability in the High Flux Isotope Reactor (HFIR) at Oak Ridge National Laboratory. These MiniFuel experiments are a key component of a larger effort to accelerate the qualification of novel fuel concepts and to reduce uncertainty in fuel performance models. MiniFuel experiments to date have been conducted in HFIR’s outer vertical experimental facility (VXF) positions. However, there is motivation to achieve irradiation temperatures and fuel burnup accumulation rates greater than what is achievable in the VXF positions to explore high-temperature phenomena and further accelerate fuel qualification. Therefore, MiniFuel irradiation experiments are being considered in HFIR’s removable beryllium region, which is closer to the fueled core than the VXF region. This report summarizes the design modifications to the MiniFuel irradiation vehicle needed to enable high-temperature (i.e., >1,000°C) irradiation tests with rapid burnup accumulation.

10 SYNTHETIC FUELS↗
DOE OSTI2021

Basket Modification Concepts for Disposal Reactivity Control of Dual Purpose Canisters

This report documents work performed supporting the US Department of Energy (DOE) Office of Nuclear Energy (NE) Spent Fuel and Waste Disposition (SFWD), Spent Fuel and Waste Science and Technology, under work breakdown structure element 1.08.01.03.05, “Direct Disposal of Dual Purpose Canisters.” In particular, this report fulfills milestone M3SF-21OR010305125, “DPC criticality analysis with fuel/basket modification,” within work package SF-21OR01030512, “DPC Reactivity and Criticality Modeling—ORNL.” This report uses three of the most reactive canisters that have been analyzed to-date using UNFST&DARDS to examine the performance of three potential reactivity suppression technologies under disposal conditions. Three already loaded canisters were analyzed using as-loaded contents including TSC-37 and MPC-32 pressurized water reactor (PWR) dual-purpose canisters (DPCs) and the MPC-89 DPCs. The reactivity suppression technologies considered were the B4C-filled disposal control rod assembly (DCRA) and the advanced neutron absorber (ANA)–based chevron insert for the PWR canisters and the ANA-based fuel channel replacement absorber for the MPC-89. For each combination of absorber concept and DPC, various insert patterns and absorber material concentrations were considered. The results of the analysis show that the DCRA concept has promise for providing reactivity hold-down for PWR DPCs, and the ANA fuel channel replacement absorber has promise for providing reactivity holddown in BWR DPCs. The ANA chevron basket insert showed mixed results, providing sufficient reactivity hold-down in the lower reactivity canister, but failing to do so in the higher reactivity canister considered herein.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2021

Modifications to LEU-Modified Cintichem Process to Allow Processing of Fission-Produced 99 Mo from Up to 750 g of Irradiated Uranium Targets

Eden Radioisotopes, LLC is developing a TRIGA* -sized, 2 MW all-target reactor system licensed from Sandia National Laboratories. This all-target reactor uses up to 60 Argonne-designed annular LEU-foil targets to produce fission-produced 99 Mo. The Eden low-enriched uranium (LEU) target contains ~137 g of uranium and will be irradiated at up to 30 kW, with a target burnup determined by the number of targets processed each week. The annular target utilizes metallic uranium foils 400 mm long by 72 mm wide by 250±25 -µm-thick covered by a thin (10 µm on each face) nickel fission barrier. The foil is placed between two 35 mil aluminum tubes that form the outer and inner walls of the cladding cylinder, which is hydroformed to provide high thermal conductivity within the target. Eden expects to process between three and five targets per process batch, to maintain the process batch 99 Mo inventory at or below 5000 curies to maintain high 99 Mo recovery, within a few hours of discharge from the reactor. Eden expects to meet full U.S. demand by processing 30 targets per week, with each target operated for two weeks at 30 kW. To meet less than full U.S. demand, both the target power and the number of targets processed weekly will be adjusted. With increased 99 Mo production and given the size of U targets processed in a single batch (up to ~750g-U), it is important to identify whether any modifications are needed to the LEU-modified Cintichem process.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2021

Lessons Learned-Analytical Laboratory Construction Modifications

The purpose of this document is to disseminate lessons learned from the Sandia National Laboratories (SNL) Building 1090 modification project and other analytical laboratory related construction projects. The following sections summarize lessons learned at various phases of the project.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2022

Modification of a Silicon Photomultiplier for Reduced High Temperature Dark Count Rate

In this work we present a novel method for improving the high-temperature performance of silicon photomultipliers (SiPMs) via focused ion beam (FIB) modification of individual microcells. The literature suggests that most of the dark count rate (DCR) in a SiPM is contributed by a small percentage (<5%) of microcells. By using a FIB to electrically deactivate this relatively small number of microcells, we believe we can greatly reduce the overall DCR of the SiPM at the expense of a small reduction in overall photodetection efficiency, thereby improving its high temperature performance. In this report we describe our methods for characterizing the SiPM to determine which individual microcells contribute the most to the DCR, preparing the SiPM for FIB, and modifying the SiPM using the FIB to deactivate the identified microcells.

42 ENGINEERING↗
DOE OSTI2022

Proposal for modifications to DER_A [Slides]

The two proposed modifications are: (1) Dynamic voltage support (DVS) for extended duration of time, and (2) Additional parallel voltage trip characteristic to represent DER tripping due to unbalanced faults.

42 ENGINEERING↗
DOE OSTI2023

Mixing Study for the Modification of H-Canyon Tank 31 and 32 Recirculation Lines Via M-Star®

As a part of the Accelerated Basin De-Inventory (ABD) program Tanks 31 or 32 will be re-purposed to support increasing the number of annual Material Test Reactor (MTR) and High Flux Isotope Reactor (HFIR) dissolutions. The proposed plan will allow Tanks 31 or 32 to be used as the dissolver cold chemical solution makeup tank and storage tank. The dissolver cold chemicals are 50% nitric acid, process water, mercuric nitrate, and gadolinium nitrate. Tanks 31 and 32 are 9 ft. (outer diameter) x 36 ft, horizontal, and can hold approximately 56,000 liters (15,000 gallons) each. One full volume of Tanks 31 or 32 can support 4 HFIR 6.4D equivalent batches. Both tanks are equipped with liquid level instrumentation. Tank 31 is equipped with 1 pump used for transfer and recirculation while Tank 32 is equipped with two pumps, one for transfer and the other for recirculation. Each of the pumps is equipped with sample taps. The tanks do not have specific gravity instrumentation, an agitator, or a sampler. Piping modifications will also be performed to supply the tank with cold chemicals. The current dissolver chemical composition is 5.0 -8.5M HNO3 and ~0.2 g Gd/L. The recirculating pump connected to Tank 31 is rated for a flowrate 175 gpm while the pump connected to Tank 32 is rated for a flowrate 50 gpm.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2024

Modification of Χ c1 (3872) and ψ(2S) Production in p Pb Collisions at $\sqrt{S_{NN}}$ = 8.16 TeV

The LHCb Collaboration measures production of the exotic hadron Χ c1 (3872) in proton-nucleus collisions for the first time. Comparison with the charmonium state ψ(2S) suggests that the exotic Χ c1 (3872) experiences different dynamics in the nuclear medium than conventional hadrons, and comparison with data from proton-proton collisions indicates that the presence of the nucleus may modify Χ c1 (3872) production rates. This is the first measurement of the nuclear modification factor of an exotic hadron.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗