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Results for “stability selection”

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 973 records · Page 54
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Accelerated Selectrion of Optimal Perovskite Alloys for Solar PV using a Combined Quantum and Machine Learning Hierachiral Approach

The project aims to: (i) accelerate the discovery of “Missing HP alloys” by combining quantum mechanics and artificial intelligence machine learning approaches, and (ii) analyze the stabilities of candidate alloys, including those that do not pass selection filters (and are thus expected to degrade over time) to decipher the nature of the instabilities to guide the development of durable solar cell materials. Successful candidates will be subjected to validation experiments at NREL's state-of-the-art facilities. The discoveries this effort will provide will be directly testable and implementable and will greatly impact U.S. progress in HP PV as they will provide clear direction and motivation for experimental studies including specific material synthetic targets, device optimization, and device stability protocols. A key advantage of this effort is the feedback and guidance provided by the Industry Collaborative Work Group that we established to coordinate academic and national lab research with industry needs. The proposed work will provide a basis for and direct the development of robust and reliable HP PV. It will also provide a timely, valuable and extensive roadmap to the experimental HP PV community to enable it to focus its efforts on improving and fine-tuning promising HP compositions that this effort predicts will likely be the best performers rather than wandering in the vast chemical space for decades spending enormous resources mostly evaluating unpromising candidate materials.

14 SOLAR ENERGY↗
DOE OSTI2019

Selective growth of Al 2 O 3 on size-selected platinum clusters by atomic layer deposition

In heterogeneous catalysis, atomic layer deposition (ALD) has been developed as a tool to stabilize and reduce carbon deposition on supported nanoparticles. Here, we discuss use of high vacuum ALD to deposit alumina films on size-selected, sub-nanometer Pt/SiO 2 model catalysts. Mass-selected Pt 24 clusters were deposited on oxidized Si(100), to form model Pt 24 /SiO 2 catalysts with particles shown to be just under 1 nm, with multilayer three dimensional structure. Alternating exposures to trimethylaluminum and water vapor in an ultra-high vacuum chamber were used to grow alumina on the samples without exposing them to air. Here, the samples were probed in situ using X-ray photoelectron spectroscopy (XPS), low-energy ion scattering spectroscopy (ISS), and CO temperature-programmed desorption (TPD). Additional samples were prepared for ex situ experiments using grazing incidence small angle xray scattering spectroscopy (GISAXS). Alumina growth is found to initiate at least 60 times more efficiently at the Pt 24 cluster sites, compared to bare SiO 2 /Si, with a single ALD cycle depositing a full alumina layer on top of the clusters, with substantial additional alumina growth initiating on SiO 2 sites surrounding the clusters. As a result, the clusters were completely passivated, with no exposed Pt binding sites.

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

6FDA-DETDA: DABE polyimide-derived carbon molecular sieve hollow fiber membranes: Circumventing unusual aging phenomena

Transport properties are discussed for asymmetric carbon molecular sieve (CMS) hollow fiber membranes based on polyimide precursors derived from a butanol esterified diamino benzoic acid (DABA) based polyimide, 6FDA-DETDA:DABE. Precursor fiber pretreatment with 10% Ethenyl(trimethoxy)silane [vinyltrimethoxysilane (VTMS)] solution in hexane followed by pyrolysis at 550 °C in ultra-high purity argon created asymmetric CMS fibers with CO 2 permeance above 1000 GPU and CO 2 /CH 4 selectivities > 25. Storage of the as-made modules for 72 days in 7 bar CO 2 suppressed undesirable aging typically seen under vacuum or atmospheric pressure air and provided CO 2 permeance and CO 2 /CH 4 selectivity of 780 GPU and 48 respectively. These results are in contrast to significant losses in CO 2 permeance and CO 2 /CH 4 selectivity for CMS created under equivalent pyrolysis conditions from non-esterified 6FDA-DETDA: DABA variant, even under CO 2 storage. The 6FDA-DETDA: DABA-derived CMS results were surprising, since dense film CMS samples from the same precursors did not show the undesirable permeance and selectivity changes. Moreover, other non-DABA containing precursors in dense film and asymmetric fiber forms can be effectively stabilized under CO 2 storage. Such findings suggest that high residual stress in the freshly formed thin selective layers of asymmetric structures in DABA-derived CMS causes undesirable micro-scale rearrangements. In dense films and even asymmetric skins of non-DABA derived CMS membranes, evidence of such undesirable rearrangements are not apparent. DABA-derived cross-links are presumably the cause of these effects. Mono-esterification of 6FDA-DETDA: DABA to form 6FDA-DETDA: DABE controls such crosslinking-derived stresses and resultant instabilities in the CMS fibers, thereby providing stable high performance gas separation properties under CO 2 storage or use in mixed gas feeds.

03 NATURAL GAS↗
DOE OSTI2025

Ultra-selective CANAL Polymers for Hydrogen-based Membrane Separations after Long-Term Aging

Hydrogen is a critically important molecule in the chemicals and energy industries, driving the need for efficient purification technologies such as membrane-based separations. However, polymer membranes often suffer from physical aging, leading to decreased gas permeability over time. This study leverages the unique aging behavior of contorted microporous polymers, synthesized via catalytic arene-norbornene annulation (CANAL) polymerization, to enhance molecular sieving for H 2 separations. While prior studies demonstrated a 1000% increase in H 2 /CH 4 selectivity with minimal permeability loss over 150 days, we extend this investigation to hyperaged (∼1 year) CANAL polymers and evaluate their performance under various conditions of industrial relevance. We report a remarkable 6100% increase in H 2 /CH 4 selectivity and a 2400% improvement in H 2 /N 2 selectivity, with only a 55% decline in H 2 permeability. These membranes exhibit excellent long-term stability in binary and ternary gas mixtures and at elevated temperatures. Additionally, extended aging enhances H 2 /CO 2 selectivity beyond the 2008 upper bound due to improved size-sieving. High-temperature permeation experiments and grand canonical Monte Carlo simulations reveal that H 2 permeability increases from 570 to 3500 barrer as the temperature rises from 35 °C to 190 °C, while H 2 /CO 2 selectivity declines from 14 to 3 due to the higher diffusion activation energy of CO 2 . Despite this tradeoff, hyperaged CANAL membranes maintain performance beyond the 200 °C upper bound, having selectivity–permeability performance comparable to many state-of-the-art membranes for H 2 /CO 2 separations. As a result, this study highlights the robustness and industrial viability of ultra-selective CANAL polymers for hydrogen purification, contributing to advancements in clean energy and sustainable separation technologies.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Association with pedogenic iron and aluminum: effects on soil organic carbon storage and stability in four temperate forest soils

Soil organic carbon (SOC) can be stabilized via association with iron (Fe) and aluminum (Al) minerals. Fe and Al can be strong predictors of SOC storage and turnover in soils with relatively high extractable metals content and moderately acidic to circumneutral pH. Here we test whether pedogenic Fe and Al influence SOC content and turnover in soils with low Fe and Al content and acidic pH. In soils from four sites spanning three soil orders, we quantified the amount of Fe and Al in operationally-defined poorly crystalline and organically-complexed phases using selective chemical dissolution applied to the soil fraction containing mineral-associated carbon. We evaluated the correlations of Fe and Al concentrations, mean annual precipitation (MAP), mean annual temperature (MAT), and pH with SOC content and 14C-based turnover times. We found that poorly crystalline Fe and Al content predicted SOC turnover times (p < 0.0001) consistent with findings of previous studies, while organically-complexed Fe and Al content was a better predictor of SOC concentration (p < 0.0001). Greater site-level MAP (p < 0.0001) and colder site-level MAT (p < 0.0001) were correlated with longer SOC turnover times but were not correlated with SOC content. Our results suggest that poorly crystalline Fe and Al effectively slow the turnover of SOC in these acidic soils, even when their combined content in the soil is less than 2% by mass. However, in the strongly acidic Spodosol, organo-metal complexes tended to be less stable resulting in a more actively cycling mineral-associated SOC pool.

14C↗
DOE OSTI2022

Stable Cuprous Hydroxide Nanostructures by Organic Ligand Functionalization

Abstract Copper compounds have been extensively investigated for diverse applications. However, studies of cuprous hydroxide (CuOH) have been scarce due to structural metastability. Herein, a facile, wet‐chemistry procedure is reported for the preparation of stable CuOH nanostructures via deliberate functionalization with select organic ligands, such as acetylene and mercapto derivatives. The resulting nanostructures are found to exhibit a nanoribbon morphology consisting of small nanocrystals embedded within a largely amorphous nanosheet‐like scaffold. The acetylene derivatives are found to anchor onto the CuOH forming CuC linkages, whereas CuS interfacial bonds are formed with the mercapto ligands. Effective electronic coupling occurs at the ligand‐core interface in the former, in contrast to mostly non‐conjugated interfacial bonds in the latter, as manifested in spectroscopic measurements and confirmed in theoretical studies based on first principles calculations. Notably, the acetylene‐capped CuOH nanostructures exhibit markedly enhanced photodynamic activity in the inhibition of bacteria growth, as compared to the mercapto‐capped counterparts due to a reduced material bandgap and effective photocatalytic generation of reactive oxygen species. Results from this study demonstrate that deliberate structural engineering with select organic ligands is an effective strategy in the stabilization and functionalization of CuOH nanostructures, a critical first step in exploring their diverse applications.

Liu, Qiming↗
DOE OSTI2015

Acid-Functionalized Mesoporous Carbon: An Efficient Support for Ruthenium-Catalyzed γ-Valerolactone Production

The hydrogenation of levulinic acid has been studied using Ru supported on ordered mesoporous carbons (OMCs) prepared by soft-templating. P- and S-containing acid groups were introduced by postsynthetic functionalization before the addition of 1% Ru by incipient wetness impregnation. These functionalities and the reaction conditions mediate the activity and selectivity of the levulinic acid hydrogenation. The presence of Scontaining groups (Ru/OMC-S and Ru/OMC-P/S) deactivates the Ru catalysts strongly, whereas the presence of P-containing groups (Ru/OMC-P) enhances the activity compared to that of pristine Ru/OMC. Under mild conditions (70 8C and 7 bar H2) the catalyst shows high selectivity to g-valerolactone (GVL; >95%) and high stability on recycling. However, under more severe conditions (200 8C and pH2=40 bar) Ru/OMC-P is particularly able to promote GVL ring-opening and the consecutive hydrogenation to pentanoic acid.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Application of side-hole catheter technique for transradial arterial chemoembolization in patients with hepatocellular carcinoma

Purpose: The purpose of this study was to retrospectively evaluate the efficacy and safety of side-hole catheter technique for transarterial chemoembolization (TACE) via transradial artery access (TRA) in patients with hepatocellular carcinoma. Materials and methods: From November 2015 to August 2017, a total of 1040 TACE procedures were performed via TRA for hepatocellular carcinoma. In 10 (1%) of these 1040 TACE procedures via TRA, conventional microcatheter technique (CMT) failed and side-hole catheter technique was attempted. Results: Ten procedures of selective catheterizations by CMT failed due to the poor stability of the angiographic catheters or the target artery arising from the very proximal portion of the parent artery. These arteries included the right inferior phrenic artery in eight patients, one left gastric artery, and one right renal capsular artery. Cobra or MPA catheter with the microcatheter through the side-hole yielded a technical success rate of 100%. No procedure-related complications were observed. The mean time required to catheterize the target artery with the side-hole catheter was 9.5 min (5–15 min). Conclusion: Side-hole catheter technique may enable the completion of chemoembolization in cases that a potential tumor-feeding vessel cannot be catheterized by means of CMT for TACE via TRA.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2021

Cross-national analysis of food security drivers: comparing results based on the Food Insecurity Experience Scale and Global Food Security Index

Abstract The second UN Sustainable Development Goal establishes food security as a priority for governments, multilateral organizations, and NGOs. These institutions track national-level food security performance with an array of metrics and weigh intervention options considering the leverage of many possible drivers. We studied the relationships between several candidate drivers and two response variables based on prominent measures of national food security: the 2019 Global Food Security Index (GFSI) and the Food Insecurity Experience Scale’s (FIES) estimate of the percentage of a nation’s population experiencing food security or mild food insecurity (FI ). We compared the contributions of explanatory variables in regressions predicting both response variables, and we further tested the stability of our results to changes in explanatory variable selection and in the countries included in regression model training and testing. At the cross-national level, the quantity and quality of a nation’s agricultural land were not predictive of either food security metric. We found mixed evidence that per-capita cereal production, per-hectare cereal yield, an aggregate governance metric, logistics performance, and extent of paid employment work were predictive of national food security. Household spending as measured by per-capita final consumption expenditure (HFCE) was consistently the strongest driver among those studied, alone explaining a median of 92% and 70% of variation (based on out-of-sample R 2 ) in GFSI and FI , respectively. The relative strength of HFCE as a predictor was observed for both response variables and was independent of the countries used for model training, the transformations applied to the explanatory variables prior to model training, and the variable selection technique used to specify multivariate regressions. The results of this cross-national analysis reinforce previous research supportive of a causal mechanism where, in the absence of exceptional local factors, an increase in income drives increase in food security. However, the strength of this effect varies depending on the countries included in regression model fitting. We demonstrate that using multiple response metrics, repeated random sampling of input data, and iterative variable selection facilitates a convergence of evidence approach to analyzing food security drivers.

42 ENGINEERING↗
DOE OSTI2025

Distinctive features of structural evolution and thermodynamic response in wide-bandgap semiconductors driven by intense electronic excitation

Radiation-tolerant material selection requires balancing lattice rigidity, defect dynamics, and electronic stability, as shown by covalent SiC outperforming ionic Ga 2 O 3 and GaN under extreme environments. Responding to intense electronic excitation, irradiation-driven phase segregation (β → δ/κ in Ga 2 O 3 ) and core–shell track (disordered structure in GaN), accompanied by elemental redistribution, contrastingly, exceptional radiation tolerance manifested by comparatively minimal lattice distortion (0.17 % strain variation) was demonstrated in SiC. These differential responses are primarily attributed to two fundamental mechanisms: (i) thermodynamic driving forces governing defect migration and phase separation, and (ii) the synergistic effects of robust covalent bonding composition coupled with efficient defect recombination processes. Here, the stronger electron–phonon (e-ph) coupling in Ga 2 O 3 (4.34 × 1018 W m −3 K −1 ) and GaN (3.55 × 10 18 W m −3 K −1 ) enhances lattice energy deposition, triggering thermal spikes (ΔT ≫ T m ) and structural transition behaviors, whereas weaker e-ph coupling in SiC (3.69 × 10 18 W m −3 K −1 ), relatively high thermodynamic parameters and efficient energy dissipation suppress thermal spikes to maintaining lattice integrity. The photoresponse degradation driven by enhanced radiative recombination is dominant in N-doped SiC, while V-doped systems achieve defect-mediated photoconduction optimization characterized by abrupt current transitions, matching fluorescence yield evolutions, and directly connecting defect engineering to optoelectronic performance.

Intense electronic excitation↗
DOE OSTI2022

Network analysis uncovers the communication structure of SARS-CoV-2 spike protein identifying sites for immunogen design

The COVID-19 pandemic, caused by the SARS-CoV-2 virus, has triggered myriad efforts to understand the structure and dynamics of this complex pathogen. The spike glycoprotein of SARS-CoV-2 is a significant target for immunogens as it is the means by which the virus enters human cells, while simultaneously sporting mutations responsible for immune escape. These functional and escape processes are regulated by complex molecular-level interactions. Our study presents quantitative insights on domain and residue contributions to allosteric communication, immune evasion, and local- and global-level control of functions through the derivation of a weighted graph representation from all-atom MD simulations. Focusing on the ancestral form and the D614G-variant, we provide evidence of the utility of our approach by guiding the selection of a mutation that alters the spike’s stability. Taken together, the network approach serves as a valuable tool to evaluate communication “hot-spots” in proteins to guide design of stable immunogens.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2024

Electrode Elastic Modulus as the Dominant Factor in the Capping Effect in Ferroelectric Hafnium Zirconium Oxide Thin Films

The discovery of ferroelectricity in hafnia based thin films has catalyzed significant research focused on understanding the ferroelectric property origins and means to increase stability of the ferroelectric phase. Prior studies have revealed that biaxial tensile stress via an electrode “capping effect” is a suspected ferroelectric phase stabilization mechanism. This effect is commonly reported to stem from a coefficient of thermal expansion (CTE) incongruency between the hafnia and top electrode. Despite reported correlations between ferroelectric phase fraction and electrode CTE, the thick silicon substrate dominates the mechanics and CTE-related stresses, negating any dominant contribution from an electrode CTE mismatch toward the capping effect. In this work, these discrepancies are reconciled, and the origin of these differences deriving from electrode elastic modulus, not CTE, is demonstrated. Pt/M/TaN/Hf 0.5 Zr 0.5 O 2 /TaN/Si devices, where M is platinum, TaN, iridium, tungsten, and ruthenium, were fabricated. Sin 2 (ψ)-based X-ray diffraction measurements of biaxial stress in the HZO layer reveal a strong correlation between biaxial stress, remanent polarization, and electrode elastic modulus. Conversely, a low correlation exists between the electrode CTE, HZO biaxial stress, and remanent polarization. A higher elastic modulus enhances the resistance to electrode elastic deformation, which intensifies the capping effect during crystallization, and culminates in the tandem restriction of out-of-plane hafnia volume expansion and preferential orientation of the polar c-axis normal to the plane. These behaviors concomitantly increase the ferroelectric phase stability and polarization magnitude. This work provides electrode material selection guidelines toward the development of high-performing ferroelectric hafnia into microelectronic devices, such as nonvolatile memories.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Design of aqueous redox-enhanced electrochemical capacitors with high specific energies and slow self-discharge

Electrochemical double-layer capacitors exhibit high power and long cycle life but have low specific energy compared with batteries, limiting applications. Redox-enhanced capacitors increase specific energy by using redox-active electrolytes that are oxidized at the positive electrode and reduced at the negative electrode during charging. Here we report characteristics of several redox electrolytes to illustrate operational/self-discharge mechanisms and the design rules for high performance. We discover a methyl viologen (MV)/bromide electrolyte that delivers a high specific energy of ~ 14 Wh kg –1 based on the mass of electrodes and electrolyte, without the use of an ion-selective membrane separator. Substituting heptyl viologen for MV increases stability, with no degradation over 20,000 cycles. Self-discharge is low, due to adsorption of the redox couples in the charged state to the activated carbon, and comparable to cells with inert electrolyte. An electrochemical model reproduces experiments and predicts that 30–50 Wh kg –1 is possible with optimization.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

A study of normoxic polymer gel using monomer 2-hydroxyethyl methacrylate (HEMA)

The aim of this study is to determine the sensitivity of HEMA-polymer gel mixture consist of monomer 2-hydroxyethyl methacrylate (HEMA) with different types of composition. Several composition of HEMA-polymer gel were fabricated and the gels were irradiated with radiation dose between 10 cGy to 100cGy by using x-ray machine and 100 cGy to 1400 cGy by using 6 MV photon beam energy of linear accelerator. The degree of polymerization was evaluated by using magnetic resonance imaging (MRI) with dependence of R2-dose response. Polymer gel consists of cross-linker, anti-oxidant Tetrakis(Hydroxymethyl)phosphonium chloride solution (THPC) and oxygen scavenger hydroquinone shows a stable sensitivity with highest dose dependency. Besides, the results shows the stage polymerization consist of induction, propagation, termination, and chain transfer were dependence with type of chemical mixture and radiation dose. Thus, normoxic HEMA-polymer gel with the different gel formulations can have a better dose resolution and an appropriate recipe must be selected to increase of the sensitivity required and the stability of the dosimeter.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Mode splitting effect in FEMs with oversized Bragg resonators

Splitting of the fundamental mode in an oversized Bragg resonator with a step of the corrugation phase, which operates over the feedback loop involving the waveguide waves of different transverse structures, was found to be the result of mutual influence of the neighboring zones of the Bragg scattering. Theoretical description of this effect was developed within the framework of the advanced (four-wave) coupled-wave approach. It is shown that mode splitting reduces the selective properties, restricts the output power, and decreases the stability of the narrow-band operating regime in the free-electron maser (FEM) oscillators based on such resonators. The results of the theoretical analysis were confirmed by 3D simulations and “cold” microwave tests. Experimental data on Bragg resonators with different parameters in a 30-GHz FEM are presented. The possibility of reducing the mode splitting by profiling the corrugation parameters is shown. The use of the mode splitting effect for the output power enhancement by passive compression of the double-frequency pulse generated in the FEM with such a resonator is discussed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Enhancing electrochemical intermediate solvation through electrolyte anion selection to increase nonaqueous Li–O 2 battery capacity

Significance The Li–air battery has attracted significant interest as a potential high-energy alternative to Li-ion batteries. However, the battery discharge product, lithium peroxide, is both electronically insulative and insoluble in nonaqueous electrolytes. It therefore passivates the battery cathode as it is uniformly deposited and disallows the battery to achieve even a modest fraction of its potential electrochemical capacity. Our objective is to circumvent this challenge by enhancing the solubility of electrochemically formed intermediate species. We present a rational basis for electrolyte (i.e., solvent and salt) selection for nonaqueous Li–air batteries and demonstrate a selection criterion for an electrolyte salt that increases the stability of Li + in solution, thereby triggering a solution-based process that allows significantly improved battery capacities.

Burke, Colin M.↗
DOE OSTI2023

Adaptive Time Step Control for Multirate Infinitesimal Methods

Multirate methods have been used for decades to temporally evolve initial-value problems in which different components evolve on distinct time scales, and thus use of different step sizes for these components can result in increased computational efficiency. Generally, such methods select these different step sizes based on experimentation or stability considerations. For problems that evolve on a single time scale, adaptivity approaches that strive to control local temporal error are widely used to achieve numerical results of a desired accuracy with minimal computational effort, while alleviating the need for manual experimentation with different time step sizes. However, there is a notable gap in the publication record on the development of adaptive time step controllers for multirate methods. In this paper, we extend the single-rate controller work of Gustafsson [ACM Trans. Math. Software, 20 (1994), pp. 496-517] to the multirate method setting. Specifically, we develop controllers based on polynomial approximations to the principal error functions for both the "fast" and "slow" time scales within multirate infinitesimal (MRI) methods. We additionally investigate a variety of approaches for estimating the errors arising from each time scale within MRI methods. We then numerically evaluate the proposed multirate controllers and error estimation strategies on a range of multirate test problems, comparing their performance against an estimated optimal performance. Through this work, we combine the most performant of these approaches to arrive at a set of multirate adaptive time step controllers that robustly achieve desired solution accuracy with minimal computational effort.

97 MATHEMATICS AND COMPUTING↗