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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Unraveling Kinetically-Driven Mechanisms of Gold Nanocrystal Shape Transformations Using Graphene Liquid Cell Electron Microscopy

Mechanisms of kinetically driven nanocrystal shape transformations were elucidated by monitoring single particle etching of gold nanocrystals using in situ graphene liquid cell transmission electron microscopy (TEM). By systematically changing the chemical potential of the oxidative etching and then quantifying the facets of the nanocrystals, nonequilibrium processes of atom removal could be deduced. Etching at sufficiently high oxidation potentials, both cube and rhombic dodecahedra (RDD)-shaped gold nanocrystals transform into kinetically stable tetrahexahedra (THH)-shaped particles. Whereas {100}-faceted cubes adopt an { hko }-faceted THH intermediate where h/k depends on chemical potential, {110}-faceted RDD adopt a {210}-faceted THH intermediate regardless of driving force. For cube reactions, Monte Carlo simulations show that removing 6-coordinate edge atoms immediately reveals 7-coordinate interior atoms. The rate at which these 6- and 7-coordinate atoms are etched is sensitive to the chemical potential, resulting in different THH facet structures with varying driving force. Conversely, when RDD are etched to THH, removal of 6-coordinate edge atoms reveals 6-coordinate interior atoms. Thus, changing the driving force for oxidation does not change the probability of edge atom versus interior atom removal, leading to a negligible effect on the kinetically stabilized intermediate shape. These fundamental insights, facilitated by single-particle liquid-phase TEM imaging, provide important atomic-scale mechanistic details regarding the role of kinetics and chemical driving force in dictating shape transformations at the nanometer length scale.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2025

Ultrasonic characterization of material heterogeneities in stainless steel components produced by laser powder bed fusion

We introduce pulse-echo ultrasound as a method for characterizing the impact of powder bed fusion parameters on the properties of additively manufactured stainless-steel components, their material anisotropy, and location-dependent heterogeneity. Our results indicate that accurate characterization requires careful selection of ultrasonic propagation paths, which must consider the direction of additive layering, variations in processing parameters, and the component's geometry. We employed two distinct methods to estimate material properties from ultrasonic data: One assumes isotropy, while the other accounts for anisotropic interactions during the propagation of elastic waves. When applied to samples fabricated with laser energy densities ranging from 24 to 42 J/mm³ , these methods revealed transverse isotropy and weak anisotropy (quantified by small Thomsen parameters, ε = 0.0651 and γ = 0.0092) and less than a ∼6 % change in acoustic impedance. The assumption of isotropy, in this case, leads to small errors (less than 4 % or 1 % for Young's modulus in the build or transverse directions) when estimating orthotropic material properties using ultrasonic data measured along just two orthogonal directions, one of which must align with the build direction. By comparing ultrasonic measurements — which aggregate the spatial variability in material properties along the length of elastic wave propagation into a single value — with localized measurements obtained from surface nanoindentation, we uncovered and spatially profiled significant differences between the surface and interior properties. Specifically, the surface Young's modulus decreased from approximately 210 GPa to 180 GPa within a depth of about 3 mm. We attribute this surface-localized heterogeneity in PBF-fabricated components to distinct thermal histories experienced by the surface and interior regions. Collectively, the results of this study establish a framework for the ultrasonic characterization of material heterogeneity and anisotropy in material properties and demonstrate its application in additively manufactured metal components.

36 MATERIALS SCIENCE↗
NASA NTRS1987

The moderately interacting Algol binary RS Cephei

In agreement with previous observers, it is found that the eclipsing binary RS Cep is an Algol-type semidetached system. From IUE spectra and Lick Observatory optical scans, the spectral types of the components are determined as B9.7e V + G8 III-IV. The effective temperature of the primary star is found to be 9670 K (with an uncertainty of about 150 K). From the photometric elements, the spectral types, and the semidetached nature of the system, a satisfactory model of the system is developed, giving masses 2.4 and 0.4 solar mass, radii 2.3 and 7.6 solar radii, and separation of the components 32 solar radii. This model leads to a distance of 910 pc; the color excess is E(B - V) = 0.03 mag. Balmer emission lines are observed in the optical scans, so that the system is a Be star. An IUE spectrum obtained during the total primary eclipse reveals a number of UV emission lines, typical for interacting Algols and W Ser stars. Power emitted in these lines is about twice as high as that in TT Hya or U Cep, therefore, RS Cep is a relatively active Algol system. A broad 'bulge' of excess relative flux is observed roughly between wavelengths 210 and 270 nm in the totality spectrum, and interpreted as broad blends of emission lines of Fe II; the same Fe II lines, formed in a circumstellar shell or disk, cause additional absorption in the out-of-eclipse spectra.

Plavec, Mirek J.↗
DOE OSTI2019

The Impact of High Pressure, Doping and the Size of Crystalline Boron Grains on Creation of High-Field Pinning Centers in In Situ MgB{sub 2} Wires

In this work, we investigated the influence of isostatic pressure (of 0.1 MPa and 1.1 GPa) during heat treatment, doping, size and shape of crystalline boron grains, and annealing time at low annealing temperature (570 °C) on the formation of high-field pinning centers in MgB{sub 2} wires. The results indicate that high isostatic pressure (1.1 GPa) at low annealing temperature (570 ° C) and annealing time of 120 min significantly increases the density of high-field pinning centers in MgB{sub 2} wires with small and large boron grains. Transport measurements show that an increase of annealing time from 120 to 210 min at 1.1 GPa slightly decreases the critical current density (J{sub c}) and irreversibility field (B{sub irr}) in MgB{sub 2} wires with large boron grains, suggesting that longer annealing time weakly affects the density of high-field pinning centers. On the other hand, for MgB{sub 2} wires with small boron grains, the annealing time of 210 min significantly reduces J{sub c} and B{sub irr}. This indicates that the longer annealing time at 1.1 GPa significantly reduces the density of high-field pinning centers. Our studies indicate that dislocations created by the hot isostatic pressure process significantly increase B{sub irr} in the temperature range from 5 to 12 K. On the other hand, strains due to the shrinkage of MgB{sub 2} material increase B{sub irr} in the temperature range from 12 to 34 K. The results show that small grains of crystalline boron and high isostatic pressure lead to a high density of dislocations and strains during transformation to the MgB{sub 2} phase.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

YOUNG STELLAR OBJECTS IN THE GOULD BELT

We present the full catalog of Young Stellar Objects (YSOs) identified in the 18 molecular clouds surveyed by the Spitzer Space Telescope “cores to disks” (c2d) and “Gould Belt” (GB) Legacy surveys. Using standard techniques developed by the c2d project, we identify 3239 candidate YSOs in the 18 clouds, 2966 of which survive visual inspection and form our final catalog of YSOs in the GB. We compile extinction corrected spectral energy distributions for all 2966 YSOs and calculate and tabulate the infrared spectral index, bolometric luminosity, and bolometric temperature for each object. We find that 326 (11%), 210 (7%), 1248 (42%), and 1182 (40%) are classified as Class 0 + I, Flat-spectrum, Class II, and Class III, respectively, and show that the Class III sample suffers from an overall contamination rate by background Asymptotic Giant Branch stars between 25% and 90%. Adopting standard assumptions, we derive durations of 0.40–0.78 Myr for Class 0 + I YSOs and 0.26–0.50 Myr for Flat-spectrum YSOs, where the ranges encompass uncertainties in the adopted assumptions. Including information from (sub)millimeter wavelengths, one-third of the Class 0 + I sample is classified as Class 0, leading to durations of 0.13–0.26 Myr (Class 0) and 0.27–0.52 Myr (Class I). We revisit infrared color–color diagrams used in the literature to classify YSOs and propose minor revisions to classification boundaries in these diagrams. Finally, we show that the bolometric temperature is a poor discriminator between Class II and Class III YSOs.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Electronic tuning of the transport properties of off-stoichiometric Pb{sub x}Sn{sub 1−x}Te thermoelectric alloys by Bi{sub 2}Te{sub 3} doping

The recent energy demands affected by the dilution of conventional energy resources and the growing awareness of environmental considerations had motivated many researchers to seek for novel renewable energy conversion methods. Thermoelectric direct conversion of thermal into electrical energies is such a method, in which common compositions include IV-VI semiconducting compounds (e.g., PbTe and SnTe) and their alloys. For approaching practical thermoelectric devices, the current research is focused on electronic optimization of off-stoichiometric p-type Pb{sub x}Sn{sub 1−x}Te alloys by tuning of Bi{sub 2}Te{sub 3} doping and/or SnTe alloying levels, while avoiding the less mechanically favorable Na dopant. It was shown that upon such doping/alloying, higher ZTs, compared to those of previously reported undoped Pb{sub 0.5}Sn{sub 0.5}Te alloy, were obtained at temperatures lower than 210–340 °C, depending of the exact doping/alloying level. It was demonstrated that upon optimal grading of the carrier concentration, a maximal thermoelectric efficiency enhancement of ∼38%, compared to that of an undoped material, is expected.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2022

Ammonia synthesis on BaTiO 2.5 H 0.5 : computational insights into the role of hydrides

Perovskite oxyhydrides such as BaTiO 2.5 H 0.5 have been found to be able to catalyze NH3 synthesis, but the mechanism and the role of the catalyst's lattice hydrides in the catalytic reaction remain unknown. Here we employ first principles density functional theory to investigate the mechanism of ammonia synthesis and the role of lattice hydrides on a prototypical perovskite oxyhydride, BaTiO 2.5 H 0.5 (BTOH). Two mechanistic hypotheses, the distal and alternating pathways, have been tested on the Ti2O 2 termination of the BTOH (210) surface, previously determined to be the most stable surface termination under the reaction conditions considered. In the distal pathway, H atoms hydrogenate N 2 to form the *N–NH x key intermediates, followed by N–N bond breaking. In the alternating pathway, H atoms hydrogenate N 2 in an alternating fashion to form the *NH x –NH y intermediates before N–N bond breaking and formation of co-adsorbed *NH x /*NH y on the surface. We find that the subsurface hydride vacancy formed after reaction of *N 2 with the lattice hydride is key to the distal pathway, leading to surface nitride formation after breaking the *N–NH 3 bond, while the neighboring surface Ti sites are key to bridging and stabilizing the *NNH intermediate in the alternating pathway. In both pathways, desorption of NH 3 is the most uphill in energy. Our results provide important insights into the role of hydrides and surface vacancies in hydrogenation reactions over BTOH, which will be useful to guide future spectroscopic experiments such as operando IR and inelastic neutron scattering to verify the key intermediates.

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

Dopant effects on charge transport to enhance performance of phosphorescent white organic light emitting diodes

We compared the performance of phosphorescent white organic light emitting diodes (WOLEDs) with red-blue-green and green-blue-red sequent emissive layers. It was found that the influence of red and green dopants on electron and hole transport in emissive layers leads to the large difference in the efficiency of fabricated WOLEDs. This improvement mechanism is well investigated by the current density-voltage characteristics of single-carrier devices based on dopant doped emissive layers and the comparison of electroluminescent and photoluminescence spectra, and attributed to the different change of charge carrier transport by the dopants. The optimized device achieves a maximum power efficiency, current efficiency, and external quantum efficiency of 37.0 lm/W, 38.7 cd/A, and 17.7%, respectively, which are only reduced to 32.8 lm/W, 38.5 cd/A, and 17.3% at 1000 cd/m{sup 2} luminance. The critical current density is as high as 210 mA/cm{sup 2}. It can be seen that the efficiency roll-off in phosphorescent WOLEDs can be well improved by effectively designing the structure of emissive layers.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Microstructure stability of ultra-fine grained magnesium alloy AZ31 processed by extrusion and equal-channel angular pressing (EX–ECAP)

Thermal stability of the ultra-fine grained (UFG) microstructure of magnesium AZ31 alloy was investigated. UFG microstructure was achieved by a combined two-step severe plastic deformation process: the extrusion (EX) and subsequent equal-channel angular pressing (ECAP). This combined process leads to refined microstructure and enhanced microhardness. Specimens with UFG microstructure were annealed isochronally at temperatures 150–500 °C for 1 h. The evolution of microstructure, mechanical properties and dislocation density was studied by electron backscatter diffraction (EBSD), microhardness measurements and positron annihilation spectroscopy (PAS). The coarsening of the fine-grained structure at higher temperatures was accompanied by a gradual decrease of the microhardness and decrease of dislocation density. Mechanism of grain growth was studied by general equation for grain growth and Arrhenius equation. Activation energies for grain growth were calculated to be 115, 33 and 164 kJ/mol in temperature ranges of 170–210 °C, 210–400 °C and 400–500 °C (443–483 K, 483–673 K and 673–773 K), respectively. - Highlights: • Microhardness of UFG AZ31 alloy decreases with increasing annealing temperature. • This fact has two reasons: dislocation annihilations and/or grain growth. • The activation energies for grain growth were calculated for all temperature ranges.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Polarons induced electronic transport, dielectric relaxation and magnetodielectric coupling in spin frustrated Ba{sub 2}FeWO{sub 6}

Highlights: • Ordered double perovskite Ba{sub 2}FeWO{sub 6} synthesized in reducing atmosphere possess a tetragonal I4/m crystal structure with mixed valent Fe/W cations. • Ba{sub 2}FeWO{sub 6} has an antiferromagnetic structure with T{sub N} at 19 K. • Insulating Ba{sub 2}FeWO{sub 6} shows different conducting mechanisms at different temperature regions and dielectric relaxation. • The polarons invoked by the mixed valence state of cations and their disordered arrangements are solely responsible for the various physical phenomena observed in Ba{sub 2}FeWO{sub 6}. - Abstract: Mixed valent double perovskite Ba{sub 2}FeWO{sub 6}, with tetragonal crystal structure, synthesized in a highly controlled reducing atmosphere, shows antiferromagnetic transition at T{sub N} = 19 K. A cluster glass-like transition is observed around 30 K arising from the competing interactions between inhomogeneous magnetic states. The structural distortion leads to the formation of polarons that are not contributing to DC conduction below charge ordering temperature, T{sub CO} = 279 K. Above T{sub CO}, small polarons will start to hop by exploiting thermal energy and participate in the conduction mechanism. The polarons are also responsible for the dielectric relaxor behavior, in which the dielectric relaxation time follows non-linearity in temperature as proposed by Fulcher. The material also exhibits a small room temperature magnetoresistance of 1.7% at 90 kOe. An intrinsic magnetodielectric coupling of ∼4% near room temperature and at lower temperatures, as well as an extrinsic magnetodielectric coupling change from +4% to −6% at around 210 K are reported.

36 MATERIALS SCIENCE↗
DOE OSTI2012

A novel activated carbon for supercapacitors

Highlights: Black-Right-Pointing-Pointer A novel activated carbon was prepared from phenol-melamine-formaldehyde resin. Black-Right-Pointing-Pointer The carbon has large surface area with microporous, and high heteroatom content. Black-Right-Pointing-Pointer Heteroatom-containing functional groups can improve the pseudo-capacitance. Black-Right-Pointing-Pointer Physical and chemical properties lead to the good electrochemical properties. -- Abstract: A novel activated carbon has been prepared by simple carbonization and activation of phenol-melamine-formaldehyde resin which is synthesized by the condensation polymerization method. The morphology, thermal stability, surface area, elemental composition and surface chemical composition of samples have been investigated by scanning electron microscope, thermogravimetry and differential thermal analysis, Brunauer-Emmett-Teller measurement, elemental analysis and X-ray photoelectron spectroscopy, respectively. Electrochemical properties have been studied by cyclic voltammograms, galvanostatic charge/discharge, and electrochemical impedance spectroscopy measurements in 6 mol L{sup -1} potassium hydroxide. The activated carbon shows good capacitive behavior and the specific capacitance is up to 210 F g{sup -1}, which indicates that it may be a promising candidate for supercapacitors.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

WIPP Certification of the Retrieval Box Assay System at the Advanced Mixed Waste Treatment Plant, Idaho - 16241

The Retrieval Box Assay System (RBAS) at the Advanced Mixed Waste Treatment Plant (AMWTP) is an Imaging Passive Active Neutron system supplemented with a High Purity Germanium (HPGe) gamma system for the quantification of Pu-239 Fissile Gram Equivalent (FGE) and transuranic (TRU) alpha activity of waste containers of various sizes up to 249 cm x 149 cm x 198 cm (Length x Width x Height). The system was originally calibrated in 2002 (with a range of surrogate matrices and radioactive sources in a 213 cm x 122 cm x 122 cm FRP box) and has been operational for over a decade. As of August 2015, the RBAS has measured approximately 18,000 boxes (50,000 m3 of waste) which has subsequently been fed into the facility's treatment process. Its success, and the wide envelope of waste that it can characterize, has led AMWTP to extend the RBAS mission to include WIPP certification. As part of this new project, the instrument must be capable of meeting WIPP's Waste Acceptance Criteria (WAC) which include reporting activities and masses of the 10 WIPP-tracked radionuclides. The system will be required to assay sludge and debris waste streams, shredded waste and large metal items. The container size includes Standard Waste Box (SWBs), Fiberglass Reinforced Plywood (FRPs) and large Shredder Boxes. Sludge matrices will be loaded into 210-liter (55-gallon) drums and placed inside an SWB. After assay, boxes will be over-packed into SLB-II's for shipment to WIPP. The target waste streams will contain mixtures of Weapons Grade plutonium, Heat Source plutonium (high in Pu-238 content) and Mixed Oxide (MOX). The activity of the waste is expected to encompass a wide dynamic range of activity from low-level waste (LLW) to TRU with up to several hundred grams of plutonium. Some packages will have high gamma activity associated with fission and activation products such as Cs-137 and Co-60. The existing RBAS hardware (detectors, electronics, assay chamber etc.) was retained for this project. Two lead filters were provided and installed on the existing filter wheels to attenuate the gamma ray flux from the highest activity boxes to avoid overload of the HPGe detectors. The new software suite includes PC-FRAM (Version 5), which is used for the isotopic analysis of the gamma spectra. Integration of FRAM and neutron results is performed using a software package known as RBAS WIPP Analysis Reporting Software (RWARS). This package also performs matrix dependent background adjustments. Other upgrades provided include automated tests that identify when assay parameters fall outside a predetermined range and a new Quality Checking (QC) application. Minimum Detectable Activity (MDA) values were determined for the active and passive neutron modes as a function of measured matrix correction indices. The resulting Minimum Detectable Concentration (MDC) has been demonstrated to be less than 3700 Bq/g alpha activity (100 nCi/g). Modifications were performed to update the system TMU parameters to accommodate assay of non-standard size boxes and a wider range of matrix materials. A series of calibration confirmation, measurements were performed on site in 2014 using a representative range of surrogate boxes and radioactive sources including Pu. The WIPP WAC performance criteria were successfully demonstrated up to 157 g Pu and the system passed its first Performance Demonstration Program (PDP) cycle in the Spring of 2015. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2016

Simulated Temperature Programmed Desorption of Acetaldehyde on CeO 2 (111): Evidence for the Role of Oxygen Vacancy and Hydrogen Transfer

The temperature programmed desorption of acetaldehyde adsorbed on partially reduced CeO 2 (111) has been studied in detail using microkinetic modeling based on self-consistent, periodic density functional theory calculations at the GGA-PW91+U level. Previous experimental studies (Chen et al. J. Phys. Chem. C 115: 3385, 2011; Calaza et al. J. Am. Chem. Soc. 134: 18034, 2012) have shown that, whereas on fully oxidized CeO 2 (111) acetaldehyde desorbs molecularly with a peak temperature of 210 K, the polymerization and enolization of acetaldehyde dominate the surface reactivity on partially reduced CeO 2 (111), resulting in acetaldehyde desorption at higher temperatures. Here we propose a comprehensive reaction mechanism that is consistent with the spectroscopic evidence of the identities of the surface intermediates and with the observed desorption activities, including the formation of ethylene and acetylene. Besides acetaldehyde (CH 3 CHO) and its enolate (CH 2 CHO), several other C 2 H x O species are proposed as key intermediates which are not seen spectroscopically, including ethoxy (CH 3 CH 2 O), ethyleneoxy (CH2CH2O), and formylmethylene (CHCHO). Our study suggests that oxygen vacancies play the critical role of activating the carbonyl bond and thereby facilitating b C–H bond scissions in acetaldehyde, leading to enolization, intermolecular hydrogen transfer, deoxygenation, and potentially C–C coupling reactions.

Zhao, Chuanlin↗
DOE OSTI2015

Effect of α-Tocopherol on the Microscopic Dynamics of Dimyristoylphosphatidylcholine Membrane

Vitamin E behaves as an antioxidant and is well known for its protective properties of the lipid membrane. The most biologically active form of vitamin E in the human organism is α-tocopherol (aToc). Recently (Marquardt, D.; et al. J. Am. Chem. Soc. 2014, 136, 203₋210) it has been shown that aToc resides near the center of dimyristoylphosphatidylcholine (DMPC) bilayer, which is in stark contrast with other PC membranes, where aToc is located near the lipid₋water interface. Here we report an unusual effect of this exceptional location of aToc on the dynamical behavior of DMPC membrane probed by incoherent elastic and quasielastic neutron scattering. For pure DMPC vesicles, elastic scan data show two step-like drops in the elastic intensity at 288 and 297 K, which correspond to the pre- and main phase transitions, respectively. However, inclusion of aToc into DMPC membrane inhibits the step-like elastic intensity drops, indicating a significant impact of aToc on the phase behavior of the membrane. This observation is supported by our differential scanning calorimetry data, which shows that inclusion of aToc leads to a significant broadening of the main phase transition peak, whereas the peak corresponding to the pretransition disappears. We have performed quasielastic neutron scattering (QENS) measurements on DMPC vesicles with various concentrations of aToc at 280, 293, and 310 K. We have found that aToc affects both the lateral diffusion and the internal motions of the lipid molecules. Below the main phase transition temperature inclusion of aToc accelerates both the lateral and the internal lipid motions. On the other hand, above the main phase transition temperature the addition of aToc restricts only the internal motion, without a significant influence on the lateral motion. To conclude, our results support the finding that the location of aToc in DMPC membrane is deep within the bilayer.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

ALD with Alternative Coreactants: Which Work, Which Do Not, and Why

In this paper, we present a combined experimental and theoretical study that systematically evaluates a series of alcohols (i.e., primary, secondary, and tertiary) as coreactants for trimethylaluminum (TMA)-based atomic layer deposition (ALD) of Al 2 O 3 . We employed in situ quartz crystal microbalance techniques and ex situ X-ray photoelectron spectroscopy to probe growth across a range of temperatures from T = 120 to 285 °C. Dispersion-inclusive hybrid density functional theory was employed to identify potential reaction pathways and compute corresponding Gibbs free-energy barriers and rate coefficients. Experimentally on an Al 2 O 3 surface, sustained thin-film growth, where the rate is constant over many cycles, was only observed with tertiary alcohols (tert-butanol and 2-methyl-2-butanol) at elevated temperatures (e.g., T = 285 °C); for tert-butanol specifically, sustained growth also occurred at T = 240 °C, with no sustained growth at or below T = 210 °C. Growth using primary and secondary alcohols decayed to a negligible value after only 2–3 cycles on an Al 2 O 3 surface at all tested temperatures. Intentional trace additions of H 2 O to anhydrous alcohols restored sustained growth but at reduced deposition rates relative to pure H 2 O. Theoretical analysis supports a bimolecular alkoxy β-H elimination mechanism as the primary reaction pathway: initiated by the formation of a bound alkoxy species, the subsequent β-H elimination step is rate-determining, with a barrier that systematically decreases as the degree of the alcohol coreactant is increased from primary to secondary to tertiary. Computed rate coefficients (k) also indicate a strong temperature dependence (with k increasing by ∼4–5 orders of magnitude from T = 120 to 285 °C) and are consistent with the experimental observation that only tertiary alcohols lead to steady thin-film growth at elevated temperatures. This integrated approach establishes why only certain alcohols can sustain Al 2 O 3 ALD and delivers a predictive framework for identifying effective alcohol coreactants.

36 MATERIALS SCIENCE↗
DOE OSTI2018

A manganese–hydrogen battery with potential for grid-scale energy storage

Batteries including lithium-ion, lead–acid, redox-flow and liquid-metal batteries show promise for grid-scale storage, but they are still far from meeting the grid's storage needs such as low cost, long cycle life, reliable safety and reasonable energy density for cost and footprint reduction. Here, we report a rechargeable manganese–hydrogen battery, where the cathode is cycled between soluble Mn 2+ and solid MnO 2 with a two-electron reaction, and the anode is cycled between H 2 gas and H 2 O through well-known catalytic reactions of hydrogen evolution and oxidation. This battery chemistry exhibits a discharge voltage of ~1.3 V, a rate capability of 100 mA cm –2 (36 s of discharge) and a lifetime of more than 10,000 cycles without decay. We achieve a gravimetric energy density of ~139 Wh kg –1 (volumetric energy density of ~210 Wh l –1 ), with the theoretical gravimetric energy density of ~174 Wh kg –1 (volumetric energy density of ~263 Wh l –1 ) in a 4 M MnSO 4 electrolyte. In conclusion, the manganese–hydrogen battery involves low-cost abundant materials and has the potential to be scaled up for large-scale energy storage.

25 ENERGY STORAGE↗
DOE OSTI2013

Decommissioning and PIE of the MEGAPIE spallation target

A key experiment in the Accelerated Driven Systems roadmap, the MEGAwatt PIlot Experiment (MEGAPIE) (1 MW) was initiated in 1999 in order to design and build a liquid lead-bismuth spallation target, then to operate it into the Swiss spallation neutron facility SINQ at Paul Scherrer Institute. The target has been designed, manufactured, and tested during integral tests, before irradiation carried out end of 2006. During irradiation, neutron and thermo hydraulic measurements were performed allowing deep interpretation of the experiment and validation of the models used during design phase. The decommissioning, Post Irradiation Examinations and waste management phases were defined properly. The phases dedicated to cutting, sampling, cleaning, waste management, samples preparation and shipping to various laboratories were performed by PSI teams: all these phases constitute a huge work, which allows now to perform post-irradiation examination (PIE) of structural material, irradiated in relevant conditions. Preliminary results are presented in the paper, they concern chemical characterization. The following radio-nuclides have been identified by γ-spectrometry: {sup 60}Co, {sup 101}Rh, {sup 102}Rh, {sup 108m}Ag, {sup 110m}Ag, {sup 133}Ba, {sup 172}Hf/Lu, {sup 173}Lu, {sup 194}Hg/Au, {sup 195}Au, {sup 207}Bi. For some of these nuclides the activities can be easily evaluated from γ-spectrometry results ({sup 207}Bi, {sup 194}Hg/Au), while other nuclides can only be determined after chemical separations ({sup 108m}Ag, {sup 110m}Ag, {sup 195}Au, {sup 129}I, {sup 36}Cl and α-emitting {sup 208-210}Po). The concentration of {sup 129}I is lower than expected. The chemical analysis already performed on spallation and corrosion products in the lead-bismuth eutectic (LBE) are very relevant for further applications of LBE as a spallation media and more generally as a coolant.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2019

PDB Structure Data Impacted Discovery and Development of Recently FDA‐Approved Drugs

Protein Data Bank (PDB) was established in 1971 as the 1 st open access digital data resource in biology and medicine. Today, the PDB currently houses >145,000 atomic level biomolecular structures determined by crystallography, NMR spectroscopy, and 3D electron microscopy. Managed by the Worldwide Protein Data Bank partnership (wwPDB; wwpdb.org ), PDB data are used by researchers and educators to understand the role molecules play in health and disease of humans, animals, and plants, food and energy production, and other topics of concern to global prosperity and sustainability. RCSB PDB operates the US data center for the global PDB archive, and makes PDB data available at no charge to all data consumers without limitations on usage. During calendar 2017, >679 million structure data files were downloaded from the PDB by Data Consumers working worldwide. RCSB PDB served >1 million RCSB.org users worldwide with PDB data integrated with ~40 external data resources providing rich structural views of fundamental biology, biomedicine, and energy sciences, and supported >600,000 PDB101.rcsb.org educational website users around the globe. RCSB PDB examined the impact of PDB archiving and open access availability on the discovery of 210 new molecular entities (NMEs or drugs) approved by the United States (US) Food and Drug Administration (FDA) between 2010 and 2016. Biological targets for 90% of NMEs are known. Approximately 6,000 PDB structures containing one of these drug targets and/or one approved NME were identified, providing 85% coverage of known targets and 88% coverage of 2010–2016 approved NMEs. Coverage was comparable across all therapeutic areas. Most structures were both published and freely accessible from the PDB long before the NMEs were approved. Additional analyses revealed these PDB structures were cited by more than 200,000 PubMed‐indexed publications reporting pre‐competitive research on the would‐be drug targets. PDB structures and citing publications contributed substantially to understanding of the target biology, and led to biopharmaceutical company investment in successful drug discovery/development programs. Overall, access to PDB data contribute to patent applications, drug discovery and development, publication of scientific studies, innovations that can lead to new product development and company formation, and STEM education. Support or Funding Information RCSB PDB is funded by a grant (DBI‐1338415) from the National Science Foundation , the National Institutes of Health , and the US Department of Energy . This abstract is from the Experimental Biology 2019 Meeting. There is no full text article associated with this abstract published in The FASEB Journal .

Zardecki, Christine↗