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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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Tuning the Solid Electrolyte Interphase for Selective Li‐ and Na‐Ion Storage in Hard Carbon

Solid‐electrolyte interphase (SEI) films with controllable properties are highly desirable for improving battery performance. In this paper, a combined experimental and theoretical approach is used to study SEI films formed on hard carbon in Li‐ and Na‐ion batteries. It is shown that a stable SEI layer can be designed by precycling an electrode in a desired Li‐ or Na‐based electrolyte, and that ionic transport can be kinetically controlled. Selective Li‐ and Na‐based SEI membranes are produced using Li‐ or Na‐based electrolytes, respectively. The Na‐based SEI allows easy transport of Li ions, while the Li‐based SEI shuts off Na‐ion transport. Na‐ion storage can be manipulated by tuning the SEI layer with film‐forming electrolyte additives, or by preforming an SEI layer on the electrode surface. The Na specific capacity can be controlled to < 25 mAh g −1 ; ≈ 1/10 of the normal capacity (250 mAh g −1 ). Unusual selective/preferential transport of Li ions is demonstrated by preforming an SEI layer on the electrode surface and corroborated with a mixed electrolyte. This work may provide new guidance for preparing good ion‐selective conductors using electrochemical approaches.

Soto, Fernando A.↗
DOE OSTI2018

Temperature-dependent selective oxidation processes for Ni-5Cr and Ni-4Al

The selective oxidation of Ni-5Cr and Ni-4Al alloys is evaluated during high (800°C) and low (420°C) temperature exposures with the oxygen partial pressure moderated by a Ni/NiO powder buffer. Internal oxidation of Cr and Al is observed throughout the matrix and at grain boundaries at 800°C accompanied by the ejection of Ni onto the surface for both. At 420°C, matrix internal oxidation was eliminated and only Ni-4Al exhibited intergranular (IG) oxidation. Surprisingly, a protective surface oxide rapidly formed for Ni-5Cr blocking IG oxidation. This is contradictory to results in 330–360°C hydrogenated water environments where both alloys show IG oxidation.

Ni-based alloys, preferential intergranular oxidat↗
DOE OSTI2021

Selective butene formation in direct ethanol-to-C3+-olefin valorization over Zn-Y/Beta and single-atom alloy composite catalysts using in situ generated hydrogen

The selective production of C3+ olefins from renewable feedstocks, especially via C1 and C2 platform chemicals, is a critical challenge for obtaining economically viable low-carbon middle distillate transportation fuels (i.e., jet and diesel). Here, we report a multifunctional catalyst system composed of Zn-Y/Beta and “single-atom” alloy (SAA) Pt-Cu/Al2O3 which selectively catalyzes ethanol-to-olefins (C3+, ETO) valorization in the absence of cofed hydrogen, forming butenes as the primary olefin products. Beta zeolites containing predominately isolated Zn and Y metal sites catalyze ethanol upgrading steps (588 K, 3.1 kPa ethanol, ambient pressure) regardless of cofed hydrogen partial pressure (0-98.3 kPa H2), forming butadiene as the primary product (60% selectivity at 87% conversion). The Zn-Y/Beta catalyst possesses site-isolated Zn and Y Lewis acid sites (at ~7 wt% Y) and Brønsted acidic Y sites, the latter of which has been previously uncharacterized. A secondary bed of SAA Pt-Cu/Al2O3 selectively hydrogenates butadiene to butene isomers at a consistent reaction temperature using hydrogen generated in situ from ethanol-to-butadiene (ETB) conversion. This unique hydrogenation reactivity at near-stoichiometric hydrogen and butadiene partial pressures is not observed over monometallic Pt or Cu catalysts, highlighting these operating conditions as a critical SAA catalyst application area for conjugated diene selective hydrogenation at high reaction temperatures (>573 K) and low H2/diene ratios (e.g., 1:1). Single-bed steady state selective hydrogenation rates, associated apparent hydrogen and butadiene reaction orders, and DFT calculations of the Horiuti-Polanyi reaction mechanisms indicate that the unique butadiene selective hydrogenation reactivity over SAA Pt-Cu/Al2O3 reflects lower hydrogen scission barriers relative to monometallic Cu surfaces and limited butene binding energies relative to monometallic Pt surfaces. DFT calculations further indicate the preferential desorption of butene isomers over SAA Pt-Cu(111) and Cu(111) surfaces while Pt(111) surface favors subsequent butene hydrogenation reactions to form butane over butene desorption events. Under operating conditions without of hydrogen cofeeding, this combination of Zn-Y/Beta and SAA Pt-Cu catalysts can selectively form butenes (65% butenes, 78% C3+ selectivity at 94% conversion) and avoid butane formation using only in situ generated hydrogen, avoiding costly hydrogen cofeeding requirements that hinder many renewable energy processes.

Cordon, Michael↗
DOE OSTI2018

Rational Design of Mononuclear Iron Porphyrins for Facile and Selective 4e-/4H+ O2 Reduction: Activation of O-O Bond by 2nd Sphere Hydrogen Bonding

Facile and selective 4e-/4H+ electrochemical reduction of O2 to H2O in aqueous medium has been a sought-after goal for several decades. Elegant but synthetically demanding cytochrome c oxidase mimics have demonstrated selective 4e-/4H+ electrochemical O2 reduction to H2O is possible with rate constants as fast as 105 M-1 s-1 under heterogeneous conditions in aqueous media. Over the past few years, in situ mechanistic investigations on iron porphyrin complexes adsorbed on electrodes have revealed that the rate and selectivity of this multielectron and multiproton process is governed by the reactivity of a ferric hydroperoxide intermediate. The barrier of O-O bond cleavage determines the overall rate of O2 reduction and the site of protonation determines the selectivity. In this report, a series of mononuclear iron porphyrin complexes are rationally designed to achieve efficient O-O bond activation and site-selective proton transfer to effect facile and selective electrochemical reduction of O2 to water. Indeed, these crystallographically characterized complexes accomplish facile and selective reduction of O2 with rate constants >107 M-1 s-1 while retaining >95% selectivity when adsorbed on electrode surfaces (EPG) in water. These oxygen reduction reaction rate constants are 2 orders of magnitude faster than all known heme/Cu complexes and these complexes retain >90% selectivity even under rate determining electron transfer conditions that generally can only be achieved by installing additional redox active groups in the catalyst.

Bhunia, Sarmistha↗
DOE OSTI2021

Investigation of the Selectivity of Carrier Transport Layers in Wide-Bandgap Perovskite Solar Cells

Excellent contact passivation and selectivity are prerequisites to realize the full potential of high-material-quality perovskite solar cells, first to maximize the internal voltage (or quasi-Fermi-level separation) iV within the absorber, then to translate this high internal voltage into a high external voltage V. Experimental quantification of contact passivation and selectivity is, thus, key to improving device performance. Here, open-circuit measurements of iV oc and V oc , combined with surface photovoltage measurements, are used to systematically quantify the passivation—using iVoc as a metric—and the selectivity—defined as Soc=V oc /iV oc —of a range of common carrier transport layers to wide-bandgap (1.67 eV) perovskite absorbers. The resulting solar cells suffer from large voltage deficits, particularly when NiO x is used as the hole transport layer, even though it provides better passivation than its polymer-based counterparts (PTAA and PTAA/PFN). This indicates a poor selectivity of NiO x (Soc<0.81 for NiO x -based devices), whereas devices using polymer-based hole transport layers exhibit high selectivity (S oc =0.94–0.95). In agreement with recent reports, this low selectivity is attributed to the formation of an interlayer of non-perovskite material with high resistance to holes at the perovskite/NiO x interface. These measurements also imply that the selectivity of the C60-based electron transport layers is relatively good.

carrier transport layers↗
DOE OSTI2019

Measurement of the splashback feature around SZ-selected Galaxy clusters with DES, SPT, and ACT

We present a detection of the splashback feature around galaxy clusters selected using the Sunyaev-Zel'dovich (SZ) signal. Recent measurements of the splashback feature around optically selected galaxy clusters have found that the splashback radius, rsp, is smaller than predicted by N-body simulations. A possible explanation for this discrepancy is that rsp inferred from the observed radial distribution of galaxies is affected by selection effects related to the optical cluster-finding algorithms. We test this possibility by measuring the splashback feature in clusters selected via the SZ effect in data from the South Pole Telescope SZ survey and the Atacama Cosmology Telescope Polarimeter survey. The measurement is accomplished by correlating these cluster samples with galaxies detected in the Dark Energy Survey Year 3 data. The SZ observable used to select clusters in this analysis is expected to have a tighter correlation with halo mass and to be more immune to projection effects and aperture-induced biases, potentially ameliorating causes of systematic error for optically selected clusters. We find that the measured r sp for SZ-selected clusters is consistent with the expectations from simulations, although the small number of SZ-selected clusters makes a precise comparison difficult. In agreement with previous work, when using optically selected redMaPPer clusters with similar mass and redshift distributions, r sp is ~2σ smaller than in the simulations. These results motivate detailed investigations of selection biases in optically selected cluster catalogues and exploration of the splashback feature around larger samples of SZ-selected clusters. Additionally, we investigate trends in the galaxy profile and splashback feature as a function of galaxy colour, finding that blue galaxies have profiles close to a power law with no discernible splashback feature, which is consistent with them being on their first infall into the cluster.

Shin, T.↗
DOE OSTI2023

Biomarkers of oxidative stress, diet and exercise distinguish soldiers selected and non-selected for special forces training

The metabolomic profiles of Soldiers entering the U.S. Special Forces Assessment and Selection course (SFAS) have not been evaluated. To compare pre-SFAS blood metabolomes of Soldiers selected during SFAS versus those not selected, and explore the relationships between the metabolome, physical performance, and diet quality. Fasted blood samples and food frequency questionnaires were collected from 761 Soldiers prior to entering SFAS to assess metabolomic profiles and diet quality, respectively. Physical performance was assessed throughout SFAS. Between-group differences (False Discovery Rate < 0.05) in 108 metabolites were detected. Selected candidates had higher levels of compounds within xenobiotic, pentose phosphate, and corticosteroid metabolic pathways, while non-selected candidates had higher levels of compounds potentially indicative of oxidative stress (i.e., sphingomyelins, acylcarnitines, glutathione, amino acids). Multiple compounds higher in non-selected versus selected candidates included: 1-carboxyethylphenylalanine; 4-hydroxy-nonenal-glutathione; α-hydroxyisocaproate; hexanoylcarnitine; sphingomyelin and were associated with lower diet quality and worse physical performance. Candidates selected during SFAS had higher pre-SFAS levels of circulating metabolites that were associated with resistance to oxidative stress, higher physical performance and higher diet quality. In contrast, non-selected candidates had higher levels of metabolites potentially indicating elevated oxidative stress. These findings indicate that Soldiers who were selected for continued Special Forces training enter the SFAS course with metabolites associated with healthier diets and better physical performance. Additionally, the non-selected candidates had higher levels of metabolites that may indicate elevated oxidative stress, which could result from poor nutrition, non-functional overreaching/overtraining, or incomplete recovery from previous physical activity.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Reproduction drives changes in space use and habitat selection in a highly adaptable invasive mammal

Abstract For ungulates, it is not well understood how the interaction between habitat and reproduction affects movement behavior, space use, and habitat selection. We used known parturition (farrowing) data to validate First Passage Time (FPT) movement analysis to identify wild pig (Sus scrofa) parturition events from data collected with GPS collars. We examined home range and habitat selection during three physiologically distinct time periods in the reproductive cycle: late-gestation; farrowing; and neonate-care period. Sows exhibited a behavioral change 1-2 days prior to farrowing, suggesting FPT analysis can reliably identify parturition events for wide-ranging species that have a focused birthing area. Home range was smallest during the farrowing period, likely reflective of nest building, parturition, and protection of neonates. Home range size during the neonate-care period was intermediate between the late-gestation and farrowing periods, indicative of offspring care that may restrict maternal movement. Across all periods, sows avoided developed areas that have sparse canopy and ground cover and are associated with human activities. During late-gestation, sows avoided pine forests that have an open understory and less vegetative cover. During late-gestation and neonate-care, sows selected bottomland hardwood forests, habitat associated with ample food, cover, and water. During farrowing and neonate-care periods, sows selected upland hardwood forests, habitat with high quality food and cover for neonates. The physiological requirements of reproduction drive female habitat selection and spatial scale of movement patterns associated with parturition. Our study contributes to delineation of the appropriate scale at which to analyze movement data to provide insight about where individuals chose to place their home range, how much space to use, and how they use resources on the landscape to maximize reproductive success and fitness.

Zoology↗
DOE OSTI2022

The development and use of decision support framework for informing selection of select agent toxins with modelling studies to inform permissible toxin amounts

Many countries have worked diligently to establish and implement policies and processes to regulate high consequence pathogens and toxins that could have a significant public health impact if misused. In the United States, the Antiterrorism and Effective Death Penalty Act of 1996 (Public Law 104-132, 1996), as amended by the Bioterrorism Preparedness and Response Act of 2002 (Public Law 107-188, 2002) requires that the Department of Health and Human Services (HHS) [through the Centers for Disease Control and Prevention (CDC)] establish a list of bacteria, viruses, and toxins that have the potential to pose a severe threat to public health and safety. Currently, this list is reviewed and updated on a biennial basis using input from subject matter experts (SMEs). We have developed decision support framework (DSF) approaches to facilitate selection of select toxins and, where toxicity data are known, conducted modelling studies to inform selection of toxin amounts that should be excluded from select agent regulations. Exclusion limits allow laboratories to possess toxins under an established limit to support their research or teaching activities without the requirement to register with the Federal Select Agent Program. Fact sheets capturing data from a previously vetted SME workshop convened by CDC, literature review and SME input were developed to assist in evaluating toxins using the DSF approach. The output of the DSF analysis agrees with the current select toxin designations, and no other toxins evaluated in this study were recommended for inclusion on the select agent and toxin list. To inform the selection of exclusion limits, attack scenarios were developed to estimate the amount of toxin needed to impact public health. Scenarios consisted of simulated aerosol releases of a toxin in high-population-density public facilities and the introduction of a toxin into a daily consumable product supply chain. Using published inhalation and ingestion median toxic dose (TD 50 ) and median lethal dose (LD 50 ) values, where available, a range of toxin amounts was examined to estimate the number of people exposed to these amounts in these scenarios. Based on data generated by these models, we proposed toxin exclusion values corresponding to levels below those that would trigger a significant public health response (i.e., amounts estimated to expose up to ten people by inhalation or one hundred people by ingestion to LD 50 or TD 50 levels of toxin in the modeled scenarios).

60 APPLIED LIFE SCIENCES↗
DOE OSTI2019

Peak selection matters in Principal Component Analysis: A case study of syntrophic microbes

In situ liquid time-of-flight secondary ion mass spectrometry (ToF-SIMS) is a powerful technique to address surface characterization of living biofilms in hydrated conditions. Principal component analysis (PCA) is an important tool to process a large amount of data and interpret the information from ToF-SIMS spectra. However, ToF-SIMS data analysis is still a great challenge in complicated bacterial biofilms, because many interference peaks from the medium may result in inaccurate interpretation of ToF-SIMS spectral analysis. In this study, two syntrophic Geobacter populations were investigated using in situ liquid ToF-SIMS to reveal the biofilm surface changes between them as due to direct interspecies electron transfer (DIET). Peak overlay is an effective strategy to eliminate the matrix effects in handling complex ToF-SIMS data and was used to accomplish peak selection in this work. Both all peak and selected peak spectral PCA showed a distinctive separation among different samples. However, medium samples occupied high scores values in all peak PCA compared with the selected peak PCA, suggesting a strong interference from the medium as the matrix effect. Amino acids and lipids contributed significantly in separating all samples in selected peak PCA, which indicated that surface membrane components such as pili and proteins are important in the co-cultured Geobacter community compared to controls such as the single population planktonic cells and biofilms, respectively. Additionally, the spectral PCA results of high intensity and high resolution data obtained from liquid ToF-SIMS were compared. Selected peak PCA obtained nice separation among samples in both data sets; however, the high resolution data showed better separation between co-culture planktonics and co-culture aggregates, confirming that the higher mass accuracy is useful in analysis of microbial samples. Furthermore, amino acid and water cluster as an important media for microbial metabolite were selected for a more focused selected peak PCA comparison. Consistent scores and loadings plots were achieved. In conclusion, we show that peak selection is critical for acquiring effective microbial information and interpretation of syntrophic Geobacter using spectral data from in situ liquid ToF-SIMS.

spectral overlay, peak selection, matrix effect, P↗
DOE OSTI2018

Crossing the great divide between single-crystal reactivity and actual catalyst selectivity with pressure transients

The quantitative prediction of catalyst selectivity is essential to the design of efficient catalytic processes and requires a detailed knowledge of the reaction mechanism and rate constants. Here we present a study that accurately predicts, using the kinetics and a mechanism derived from fundamental studies on single-crystal gold, the product distribution resulting from the complex reaction network that governs the oxidative coupling of methanol, catalysed by nanoporous gold between 360 and 425 K and for a vast range of pressures. Analysis of the transient product responses to micropulses of methanol over nanoporous gold yields a precise understanding of the marked dependence of selectivity on pressure, surface oxygen coverage and temperature. The key to a high selectivity for methyl formate is the surface lifetime and abundance of the methoxy. In conclusion, this successful microkinetic modelling of catalytic reactions across a wide set of reaction conditions is broadly applicable to predicting catalytic selectivity and provides a pathway to designing more efficient catalytic processes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

A reverse-selective ion exchange membrane for the selective transport of phosphates via an outer-sphere complexation–diffusion pathway

Specific-ion selectivity is a highly desirable feature for the next generation of membranes. However, existing membranes rely on differences in charge, size and hydration energy, which limits their ability to target individual ion species. Here we demonstrate a nanocomposite ion-exchange membrane material that enables a reverse-selective transport mechanism that can selectively pass a single ion species. Here we demonstrate this transport mechanism with phosphate ions selectively transporting across negatively charged cation exchange membranes. Selective transport is enabled by the in situ growth of hydrous manganese oxide nanoparticles throughout a cation exchange membrane that provide a diffusion pathway via phosphate-specific, reversible outer-sphere interactions. On incorporating the hydrous manganese oxide nanoparticles, the membrane’s phosphate flux increased by a factor of 27 over an unmodified cation exchange membrane, and the selectivity of phosphorous over sulfate, nitrate and chloride reaches 47,100 and 20, respectively. By pairing ion-specific outer-sphere interactions between the target ions and appropriate nanoparticles, these nanocomposite ion-exchange materials can, in principle, achieve selective transport for a range of ions.

42 ENGINEERING↗
DOE OSTI2016

Selection signatures in four lignin genes from switchgrass populations divergently selected for in vitro dry matter digestibility

Switchgrass is undergoing development as a dedicated cellulosic bioenergy crop. Fermentation of lignocellulosic biomass to ethanol in a bioenergy system or to volatile fatty acids in a livestock production system is strongly and negatively influenced by lignification of cell walls. This study detects specific loci that exhibit selection signatures across switchgrass breeding populations that differ in in vitro dry matter digestibility (IVDMD), ethanol yield, and lignin concentration. Allele frequency changes in candidate genes were used to detect loci under selection. Out of the 183 polymorphisms identified in the four candidate genes, twenty-five loci in the intron regions and four loci in coding regions were found to display a selection signature. All loci in the coding regions are synonymous substitutions. Selection in both directions were observed on polymorphisms that appeared to be under selection. Genetic diversity and linkage disequilibrium within the candidate genes were low. The recurrent divergent selection caused excessive moderate allele frequencies in the cycle 3 reduced lignin population as compared to the base population. As a result, this study provides valuable insight on genetic changes occurring in short-term selection in the polyploid populations, and discovered potential markers for breeding switchgrass with improved biomass quality.

09 BIOMASS FUELS↗
NASA NTRS2009

Large Area Scene Selection Interface (LASSI). Methodology of Selecting Landsat Imagery for the Global Land Survey 2005

The Global Land Survey (GLS) 2005 is a cloud-free, orthorectified collection of Landsat imagery acquired during the 2004-2007 epoch intended to support global land-cover and ecological monitoring. Due to the numerous complexities in selecting imagery for the GLS2005, NASA and the U.S. Geological Survey (USGS) sponsored the development of an automated scene selection tool, the Large Area Scene Selection Interface (LASSI), to aid in the selection of imagery for this data set. This innovative approach to scene selection applied a user-defined weighting system to various scene parameters: image cloud cover, image vegetation greenness, choice of sensor, and the ability of the Landsat 7 Scan Line Corrector (SLC)-off pair to completely fill image gaps, among others. The parameters considered in scene selection were weighted according to their relative importance to the data set, along with the algorithm's sensitivity to that weight. This paper describes the methodology and analysis that established the parameter weighting strategy, as well as the post-screening processes used in selecting the optimal data set for GLS2005.

Franks, Shannon↗