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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 1,189 records · Page 66

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DOE OSTI2018

Highly Reliable Superhydrophobic Protection for Organic Field-Effect Transistors by Fluoroalkylsilane-Coated TiO 2 Nanoparticles

One of the long-standing problems in the field of organic electronics is their instability in an open environment, especially their poor water resistance. For the reliable operation of organic devices, introducing an effective protection layer using organo-compatible materials and processes is highly desirable. In this paper, we report a facile method for the depositing of an organo-compatible superhydrophobic protection layer on organic semiconductors under ambient conditions. The protection layer exhibiting excellent water-repellent and self-cleaning properties was deposited onto organic semiconductors directly using a dip-coating process in a highly fluorinated solution with fluoroalkylsilane-coated titanium dioxide (TiO 2 ) nanoparticles. The proposed protection layer did not damage the underlying organic semiconductors and had good resistance against mechanical-, thermal-, light-stress-, and water-based threats. The protected organic field-effect transistors exhibited more-reliable electrical properties, even when exposed to strong solvents, due to its superhydrophobicity. This study provides a practical solution with which to enhance the reliability of environmentally sensitive organic semiconductor devices in the natural environment.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Diffusion of Brønsted acidic dopants in conjugated polymers

Many semiconductor devices (e.g., light emitting diodes and photovoltaics) utilize heterojunctions of doped and undoped layers or depend on gradients of electronic doping to control charge transport. Understanding of the formation and stability of gradients in doping requires an understanding of diffusion of dopants and the complex changes in polymer properties that arise during doping. Conjugated polymers can be electrically doped by strong acids, but the details of the reaction mechanism and subsequent stability are not understood. Here, we show a clear kinetic isotope effect in the doping of thin films of poly(3-hexylthiophene) (P3HT) by bis(trifluoromethane)sulfonimide (HTFSI) from solution indicating that this doping process is limited by proton transfer to the polymer. Complementary X-ray photoelectron spectroscopy and dynamic secondary ion mass spectrometry (DSIMS) depth profiling of dopant concentrations show definitive evidence of dopant enrichment at the P3HT surface. These surface-limited concentration profiles suggest that diffusivity of dopants vary inversely with dopant concentration due to doping-induced changes to the structure of the conjugated polymer.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

High-yield magnetic recoil neutron spectrometer on the National Ignition Facility for operation up to 60 MJ

We report that recent progress at the National Ignition Facility (NIF), with neutron yields of order 1 x 10 17 , places new constraints on diagnostics used to characterize implosion performance. The Magnetic Recoil neutron Spectrometer (MRS), which is routinely used to measure yield, ion temperature (T ion ), and down-scatter ratio (dsr), has been adapted to allow measurements of dsr up to 5 x 10 17 , and yield and T ion up to 2 x 10 18 in the near term with new data processing techniques and conversion foil solutions. This paper presents a solution for extending MRS operation up to a yield of 2 x 10 19 (60 MJ) by moving the spectrometer outside of the NIF shield wall. This will not only enhance the upper yield limit by 10x but also improve signal-to-background by 5x.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2024

Characterization of electromigration-induced short-range stress development in Al(0.25 at. % Cu) conductor line

Scanning x-ray microbeam topography and fluorescence experiments were conducted in situ to study the electromigration behavior of a 0.5 μm thick, 10 μm wide, and 200 μm long Al(0.25 at. % Cu) conductor line with 1.5 μm-thick SiO2 passivation on a single crystal Si substrate. The strain sensitivity of x-ray topography measurement allowed detailed examination of the electromigration-induced stress distribution and evolution in the conductor line in response to the depletion of Cu solute early in the electromigration process. Upon electromigration at 0.4 MA/cm2 and 303 °C, a short-range stress gradient was quickly induced by Al migration in the Cu-depleted cathode region to counteract further Al flow. The stress gradient was fully developed during the 5.3 h incubation time, extending over the critical Blech length of about 66 μm from the cathode end. Plastic deformation then occurred at the downstream end of the Cu-depleted region. The preferential electromigration of Cu did not cause detectable stress change outside the Cu-depleted region, except for the significant stress development from the Al2Cu precipitation at the anode end which appeared to initiate the fracture in the passivation. Preliminary finite difference modeling was undertaken to simulate the experimental observations, from which important parameters dictating electromigration in Al(Cu) line were extracted: an apparent effective valence of −5.6 and −1.9 for Cu and Al in Al(Cu), respectively, and a critical Cu concentration of 0.16 at. % above which Al grain boundary diffusion is effectively blocked.

Physics↗

DOE OSTI2019

Rejoinder

We would like to thank all of the discussants for their thoughtful and insightful comments. We heartily agree with Willis Jensen’s remark that the collection of views from multiple different perspectives possible with a discussion paper has added greatly to the overall contribution. Roger Hoerl compactly and eloquently summarized our thoughts about the role of statisticians on teams: “to objectively lead a team of subject matter experts through the minefield of problem resolution.” We agree with Benjamin Slade that this leadership role can be achieved either through formally leading the team or by being an active, engaged member of the team with an eye on the overall goals of the team and impacting the structure of the decision-making process. Hoerl also highlights what solutions interdisciplinary teams should be seeking – namely those that are “the best business … or scientific solution[s], rather than the best statistical solutions.” If this is how we define the objective of the team’s problem-solving or decision-making efforts, then establishing ourselves as fully-included team members or even working towards leading the team efforts should become easier.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

Shedding light on shadow generalized parton distributions

The feasibility of extracting generalized parton distributions (GPDs) from deeply virtual Compton scattering (DVCS) data has recently been questioned because of the existence of an infinite set of so-called “shadow GPDs” (SGPDs). These SGPDs depend on the process and manifest as multiple solutions (at a fixed scale 𝑄 2 ) to the inverse problem that needs to be solved to infer GPDs from DVCS data. SGPDs therefore pose a significant challenge for extracting GPDs from DVCS data. With this motivation we study the extent to which QCD evolution can provide constraints on SGPDs. This is possible because the known classes of SGPDs begin to contribute to observables after evolution, and can then be constrained (at the input scale 𝑄$^{2}_{0}$) by data that has a finite 𝑄 2 range. The impact that SGPDs could have on determining the total angular momentum, pressure and sheer force distributions, and tomography is also discussed. We find that 𝑄 2 evolution, given empirical data over a wide range of skewness (𝜉 ) and 𝑄 2 scales, constrains the SGPDs studied at low 𝑥 and low 𝜉. If this finding generalizes to all SGPDs—and we have not been able to find any SGPDs with qualitatively different behavior—then this potentially makes extraction of GPDs from DVCS possible over a limited range of 𝑥 and 𝜉.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2024

Ensemble Simulations on Leadership Computing Systems

Scientific productivity can be enhanced through workflow management tools, relieving large High Performance Computing (HPC) system users from the tedious tasks of scheduling and designing the complex computational execution of scientific applications. This paper presents a study on the usage of ensemble workflow tools to accelerate science using the Summit and Frontier supercomputing systems. The research aims to connect science domain simulations using Oak Ridge Leadership Computing Facility (OLCF) supercomputing platforms with ensemble workflow methods in order to accelerate HPC-enabled discovery and boost scientific impact. We present the coupling, porting and optimization of Radical-Cybertools on three applications: Chroma, NAMD and LAMMPS. The tools augment traditional HPC monolithic runs with a pilot scheduler. Lessons-learned are discussed for physics, biology and materials science applications. We discuss intrinsic limitations of coupling and porting ensemble workflow tools to applications that run on large HPC systems. The origins of technical challenges and their solutions developed during the implementation process are discussed. Data management strategies, OLCF’s policies for ensembles, and natively supported workflow tools are also summarized.

Georgiadou, Antigoni [ORNL] (ORCID:000000020977631↗

DOE OSTI2026

Salt supplementation-induced metabolic reprogramming in Streptomyces coelicolor

Members of the genus Streptomyces are major producers of a wide variety of secondary metabolites that serve as bioactive compounds. Many secondary metabolites are produced in response to environmental signals such as biotic and abiotic stresses. In this study, we identified salt supplementation as one of the stimuli activating secondary metabolism in the model Streptomyces species, Streptomyces coelicolor. Comparative metabolomics revealed overproduction of several known secondary metabolites, most notably undecylprodigiosin and coelimycin P1, in addition to their biosynthetic intermediates and derivatives, as well as many unknown metabolites. Transcriptomic analysis revealed activation of diverse biological processes including cation uptake, compatible solute production, and the phosphate limitation stress response through conserved and species-specific mechanisms, presumably to overcome the increased salinity. This response leads to activation of a variety of regulatory and metabolic pathways required for production of secondary metabolites including activation of conserved metabolic pathways for energy and substrate supply and species-specific secondary metabolite biosynthetic gene clusters. Furthermore, several promoter sequences contributing to upregulation of secondary metabolism induced by salt supplementation were identified. Overall, our data show how S. coelicolor copes with the increased salinity and tailors the cellular metabolism toward secondary metabolism in a conserved and species-specific manner.

Otani, Hiroshi [USDOE Joint Genome Institute (JGI)↗

DOE OSTI2024

Implementation and (Inverse Modified) Error Analysis for Implicitly Templated ODE-Nets

We focus on learning unknown dynamics from data using ODE-nets templated on implicit numerical initial value problem solvers. First, we perform inverse modified error analysis of the ODE-nets using unrolled implicit schemes for ease of interpretation. It is shown that training an ODE-net using an unrolled implicit scheme returns a close approximation of an inverse modified differential equation (IMDE). In addition, we establish a theoretical basis for hyperparameter selection when training such ODE-nets, whereas current strategies usually treat numerical integration of ODE-nets as a black box. We thus formulate an adaptive algorithm which monitors the level of error and adapts the number of (unrolled) implicit solution iterations during the training process, so that the error of the unrolled approximation is less than the current learning loss. This helps accelerate training while maintaining accuracy. Several numerical experiments are performed to demonstrate the advantages of the proposed algorithm compared to nonadaptive unrollings and validate the theoretical analysis. Here, we also note that this approach naturally allows for incorporating partially known physical terms in the equations, giving rise to what is termed “gray box” identification.

ODE-nets↗

DOE OSTI2021

Fabrication of Tantalum and Hafnium Carbide Fibers via Forcespinning TM for Ultrahigh‐Temperature Applications

In this work, a novel method for producing ultrafine tantalum and hafnium carbide fibers using the Forcespinning TM technique via a nonhalide‐based sol‐gel process was investigated. An optimal solution viscosity range was systematically determined via rheological studies of neat PAN/DMF as a function of fiber formation. Subsequently, Forcespinning TM parameters were also systemically studied to determine the optimal rotational velocity and spinneret‐to‐collecting rod distance required for ideal fiber formation. TaC and HfC fibers were synthesized via Forcespinning TM utilizing a mixture of PAN and refractory transition metal alkoxides (i.e., tantalum (V) ethoxide and hafnium (IV) tert‐butoxide) in DMF solution based on optimal conditions determined from the neat PAN/DMF. In all instances after calcination, powder X‐ray diffraction (PXRD) and energy dispersive spectroscopy (EDS) indicated that TaC and HfC fibers were produced. TGA/DSC confirmed the chemical stability of the resulting fibers.

Lee, Harold O.↗

DOE OSTI2024

Library-AI-Toolset

Collection of tools designed to parse documents, such as PDFs, and extract structured elements including URLs, citation contexts, tables, formulas, and figures. This toolset leverages AI-based text extraction and classification methods, providing robust solutions for various scholarly resources processing needs.

Balakireva, Lyudmila↗

DOE OSTI2021

2017 Meander C and O floodplain groundwater chemistry from the East River, Colorado

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

2018 Meander C floodplain groundwater chemistry from the East River Watershed, Colorado

This dataset includes groundwater geochemistry data from floodplain piezometers collected as a part of the Watershed Function Scientific Focus Area (SFA) located in the Upper Colorado River Basin. The data were collected in order to investigate the role of hyporheic exchange and other river corridor processes on riverine export of solutes. Floodplain piezometers installed along two transects across Meander C in the Pumphouse vicinity (MCP and MCB wells) were sampled on daily to weekly time scales during summer-fall 2018. Some river water grab samples are also included. Data includes in-field measurements (pH, electrical conductivity [EC], oxidation reduction potential [ORP], dissolved oxygen [DO], Fe(II), and groundwater level) along with laboratory measurements (dissolved inorganic carbon [DIC], dissolved organic carbon [DOC], metals and major cations, anions [chloride, sulfate, nitrate], and dissolved ammonium). Five files are included in this dataset, including: sample locations and depths in both a kmz file which can be opened in Google Earth and a csv file, sampling protocol as a pdf document, aqueous geochemistry data in a csv file, and analytical detection limits in a csv file.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

2018 Meander Y and Meander Z floodplain groundwater chemistry from the East River watershed, Colorado

This dataset includes groundwater geochemistry data from floodplain piezometers collected as a part of the Watershed Function Scientific Focus Area (SFA) located in the Upper Colorado River Basin. The data were collected in order to investigate the role of hyporheic exchange and other river corridor processes on riverine export of solutes. Floodplain piezometers installed in Meander Z (MZA, MZB wells) and Meander Y (MYP wells) just upstream of the confluence with Brush Creek were sampled on daily to weekly time scales during summer-fall 2018. Some river water grab samples are also included. Data includes in-field measurements (pH, electrical conductivity [EC], oxidation reduction potential [ORP], and groundwater level) along with laboratory measurements (dissolved inorganic carbon [DIC], dissolved organic carbon [DOC], metals and major cations, anions [chloride, sulfate, nitrate], and dissolved ammonium). Five files are included in this dataset, including: sample locations and depths in both a kmz file which can be opened in Google Earth and a csv file, sampling protocol as a pdf document, aqueous geochemistry data in a csv file, and analytical detection limits in a csv file.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

Geochemistry of East River, Colorado floodplain sediments from Meander Z and Meander Y collected in 2017.

This dataset includes sediment geochemical characterization data from floodplain sediments collected as a part of the Watershed Function Scientific Focus Area (SFA) located in the Upper Colorado River Basin. The data were collected in order to investigate the role of biogeochemical cycling and other river corridor processes on riverine export of solutes. Sediment cores were collected from Meander Z (MZA, MZB) and Meander Y (MYP) just upstream of the confluence with Brush Creek in September 2017 to depths of approximately 40-95 cm in 15-20 cm intervals. Analyses include moisture content, particle size analysis, total inorganic and total organic carbon, and extractions by 1 M KCl (for adsorbed NH4), anoxic HCl (for Fe(II) content), ammonium oxalate (for amorphous Fe-oxide content), and dithionite (for crystalline Fe-oxide content). Sample locations are included in both a kmz file, which can be opened in Google Earth, and a csv file, and methods are included as a text document. All characterization data is summarized in a Microsoft Excel file, and is also included as individual .csv files for each extraction (ammonium oxalate, anoxic HCl, dithionite, and KCl) and for bulk sediment data (moisture content, particle size analysis, TIC, and TOC).

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2023

2016 Floodplain Geochemistry from the East River Watershed, Colorado

This dataset includes groundwater geochemistry data from floodplain piezometers collected as a part of the Watershed Function Scientific Focus Area (SFA) located in the Upper Colorado River Basin. The data were collected in order to investigate the role of hyporheic exchange and other river corridor processes on riverine export of solutes. Floodplain piezometers installed in several meanders (Meander C, Meander D, and Meander O) in the vicinity of the Pumphouse were sampled at several dates in 2016. Data includes in-field measurements (pH, electrical conductivity, oxidation reduction potential, dissolved oxygen, dissolved Fe(II), dissolved sulfide, and groundwater level) along with laboratory measurements (dissolved inorganic carbon, dissolved organic carbon, metals and major cations). Five files are included in this dataset, including: sample locations and depths in a csv file (metadata.csv), aqueous geochemistry data in a csv file, analytical detection limits in a csv file, a file-level metadata (flmd.csv) file, and a data dictionary (dd.csv) file. Data that was below the detection limit is reported as one half of the detection limit and missing data is listed as "-9999".

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2025

Mineralogy of floodplain sediments from Meanders C, O, and Z in the East River Watershed, CO, USA

This dataset includes bulk X-ray diffraction data from floodplain sediments collected as a part of the Watershed Function Scientific Focus Area (SFA) located in the Upper Colorado River Basin. The data were collected in order to investigate the role of biogeochemical cycling and other river corridor processes on riverine export of solutes. Sediment cores were collected from Meander C, Meander O, and Meander Z in July 2016 to September 2017 to depths of approximately 40-95 cm. Sample metadata including locations, depths, and sample dates are included in a csv file ("sample_list_and_locations.csv"). The file "diffraction_data.csv" contains raw diffraction data, and mineral quantification is in the file "mineral_abundance.csv". This dataset also includes a file-level metadata (flmd.csv) file that lists each file contained in the dataset with associated metadata and a data dictionary (dd.csv) file that contains column/row headers used throughout the files along with a definition, units, and data type.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2025

2019 Meander C and Meander Z floodplain groundwater chemistry from the East River Watershed, CO, USA

This dataset includes groundwater geochemistry data from floodplain piezometers collected as a part of the Watershed Function Scientific Focus Area (SFA) located in the Upper Colorado River Basin. The data were collected in order to investigate the role of hyporheic exchange and other river corridor processes on riverine export of solutes. Data includes samples from two intra-meander zones: Meander C, in the Pumphouse vicinity, and Meander Z, just upstream of the confluence with Brush Creek. Floodplain piezometers installed along two transects across Meander C (MCP and MCB wells) and Meander Z (MZA and MZB wells) were sampled on daily to weekly time scales during summer-fall 2019. Some river water grab samples are also included. Data includes in-field measurements (pH, electrical conductivity [EC], oxidation reduction potential [ORP], dissolved oxygen [DO], and groundwater level) along with laboratory measurements (dissolved inorganic carbon [DIC], dissolved organic carbon [DOC], metals and major cations, anions [chloride, sulfate, nitrate], and dissolved ammonium). Files are included in this dataset include: sample locations and depths in both a kmz file which can be opened in Google Earth and a csv file, aqueous geochemistry data in a csv files for Meander C and Meander Z, and analytical detection limits in a csv file. This dataset also includes a file-level metadata (flmd.csv) file that lists each file contained in the dataset with associated metadata and a data dictionary (dd.csv) file that contains column/row headers used throughout the files along with a definition, units, and data type.

54 ENVIRONMENTAL SCIENCES↗