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DOE OSTI2024

Thermal Activation of Zirconium(IV) Acetylacetonate Catalysts to Enhance Polyurethane Synthesis and Reprocessing

Carbamate formation and exchange catalysts enable efficient polyurethane (PU) manufacturing, as well as emerging recycling and reprocessing methods for PU thermosets. Zirconium β-diketonate complexes, such as Zr acetylacetonate [Zr(acac) 4 ], are effective alternatives to toxic organotin catalysts that have been used for PU reprocessing. Here, we report that Zr(acac) 4 undergoes a thermally activated process in the PU network during reprocessing that transforms it into a more active carbamate exchange catalyst. This process is associated with the irreversible loss of acetylacetonate ligands and is not observed for the more sterically hindered Zr 2,2,6,6-tetramethyl-3,5-heptanedione [Zr(tmhd) 4 ] complex. Crossover experiments between PU thermoplastics indicated enhanced carbamate exchange after the thermal activation of Zr(acac) 4 in the presence of one of the PUs, whereas a sample of Zr(acac) 4 activated in the absence of the PU had no catalytic activity. Thermal gravimetric analysis suggested that this process is associated with the loss of one protonated acac ligand. Stress relaxation analysis of PU thermosets indicated a distinct change in the characteristic relaxation time associated with the thermal activation of Zr(acac) 4 at temperatures above 140 °C; no such change was observed for samples reprocessed using Zr(tmhd) 4 . Density functional theory and molecular experiments suggest that irreversible ligand exchange of acac with alkoxide or carbamate reduces the activation energy for urethane formation and reversion. Furthermore, the Zr(acac) 4 catalyst activated in the presence of a PU’s polyol precursor provided more porous and less dense PU foams compared to those made using the unactivated Zr(acac) 4 catalyst. Furthermore, these findings are important for developing improved PU synthesis and recycling processes. Thermally activating a catalyst during reprocessing may provide more nuanced control of the in-use and reprocessing characteristics of PU thermosets.

Alcohols↗

DOE OSTI2021

DCIF Westerly Granite AE Stress Effect Test (Task 3-1)

Directional Cooling-Induced Fracturing (DCIF) experiments were conducted on rectangular Westerly granite blocks (width=depth=4.0", height=2.0"). Liquid nitrogen was poured in a small, 1"-diameter copper cup attached to the top of the sample, and the resulting acoustic emissions (AEs) and temperature changes on the surface of the sample were monitored. Several confining stresses were applied bi-axially to the sides of the samples so that the onset of AE activity and the stress applied to the sample were correlated. The obtained AEs were used to determine the microcracking source locations and amplitude, and the associated moment tensors. Included in this submission are the animations of the AE locations and graphics displaying the measured temperature-AE activity changes for different stresses.

15 GEOTHERMAL ENERGY↗

DOE OSTI2018

X-ray Emission Spectroscopy as an in Situ Diagnostic Tool for X-ray Crystallography of Metalloproteins Using an X-ray Free-Electron Laser

Serial femtosecond crystallography (SFX) using the ultrashort X-ray pulses from a X-ray free-electron laser (XFEL) provides a new way of collecting structural data at room temperature that allows for following the reaction in real time after initiation. XFEL experiments are conducted in a shot-by-shot mode as the sample is destroyed and replenished after each X-ray pulse, and therefore, monitoring and controlling the data quality by using in situ diagnostic tools is critical. To study metalloenzymes, we developed the use of simultaneous collection of X-ray diffraction of crystals along with X-ray emission spectroscopy (XES) data that is used as a diagnostic tool for crystallography, by monitoring the chemical state of the metal catalytic center. We have optimized data analysis methods and sample delivery techniques for fast and active feedback to ensure the quality of each batch of samples and the turnover of the catalytic reaction caused by reaction triggering methods. Here, we describe this active in situ feedback system using Photosystem II as an example that catalyzes the oxidation of H2O to O2at the Mn4CaO5active site. We used the first moments of the Mn Kβ1,3emission spectra, which are sensitive to the oxidation state of Mn, as the primary diagnostics. This approach is applicable to different metalloproteins to determine the integrity of samples and follow changes in the chemical states of the reaction that can be initiated by light or activated by substrates and offers a metric for determining the diffraction images that are used for the final data sets.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2013

Characterization and visible light photocatalytic mechanism of size-controlled BiFeO{sub 3} nanoparticles

Graphical abstract: BiFeO{sub 3} nanoparticles showed the size-dependent photocatalytic properties, and the corresponding photocatalytic mechanism for the pollutant degradation was proposed. - Highlights: • Size-controlled BiFeO{sub 3} nanoparticles were prepared by sol–gel method. • The hydroxyl radicals were the main reactive species responsible for the pollutant degradation. • BiFeO{sub 3} nanoparticles showed the size-dependent photocatalytic properties. - Abstract: BiFeO{sub 3} nanoparticles with controlled particle size were synthesized via sol–gel method. The samples were characterized by X-ray powder diffraction, transmission electron microscope, Raman spectra, nitrogen adsorption technique and UV–vis diffuse reflectance spectra. Photocatalytic activity of BiFeO{sub 3} nanoparticles was further examined by monitoring the degradation of Rhodamine B dye in an aqueous solution under visible light irradiation. Through the calculation of band position and a number of diagnostic experiments, the photocatalytic mechanism of BiFeO{sub 3} nanoparticles was proposed in this study. It was found that the hydroxyl radicals originated from the photogenerated electrons were the main reactive species responsible for the pollutant degradation. Moreover, with the variations of annealing temperature and time, the average crystallite size, specific surface area and crystallinity of BiFeO{sub 3} nanoparticles could be changed, which thus affected the photocatalytic activity of the corresponding samples.

36 MATERIALS SCIENCE↗

DOE OSTI2015

Dependence of Tritium Release from Stainless Steel on Temperature and Water Vapor

The impact of water vapor and temperature on the release of tritium from stainless steel was studied. Degreased stainless steel samples loaded with tritium at room temperature following a 24-h degassing in vacuum at room temperature were subjected to increasing temperatures or humidity. In general, increasing either the sample temperature or the humidity causes an increased quantity of tritium to be removed. Increasing the temperature to 300°C in a dry gas stream results in a significant release of tritium and is therefore an effective means for reducing the tritium inventory in steel. For humid purges at 30°C, a sixfold increase in humidity results in a tenfold increase in the peak outgassing rate. Increasing the humidity from 4 parts per million (ppm) to 1000 ppm when the sample temperature is 100°C causes a significant increase in the tritium outgassing rate. Finally, a simple calculation shows that only 15% of the activity present in the sample was removed in these experiments, suggesting that the surface layer of adsorbed water participates in regulating tritium desorption from the surface.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2025

Data-Driven Method for Groundwater-Level Mapping and Monitoring-Well Network Optimization at Hanford

This report summarizes the initial results and outcomes of a physics-informed, data-driven groundwater level (GWL) mapping capability for the Hanford Site. GWL mapping at Hanford is typically conducted annually and requires a significant amount of computational and expert resources, and it does not allow assessment of the informational value of specific monitoring wells. The proposed method produces spatially and temporally resolved fields consistent with sparse, irregularly sampled, and nonuniformly distributed well measurements. Implemented successfully, this capability will allow rapid mapping of groundwater levels and provide an opportunity to optimize monitoring activities (both location and sampling frequency) based on data information value evaluation. The approach integrates a diffusion-based generative model – trained on MODFLOW simulation data from the Plateau-to-River (P2R) model – with score-based data assimilation (SDA), allowing observation-conditioned mapping without retraining for each monitoring-network layout.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS1986

Cosmogenic rare gases and 10-Be in a cross section of Knyahinya

The concentrations of cosmogenic nuclides were studied as a function of shielding on samples from a cross section of the 293 kg main fragment of the L5 chondrite Knyahinya. The stone broke into two nearly symmetrical parts upon its fall in 1866. The planar cross section has diameters between 40 and 55 cm. He, Ne, and Ar were measured on about 20 samples by mass spectrometry and the 10-Be activities on aliquots of 10 selected samples were determined by AMS. The 10-Be data are presented and the abundances of spallogenic nuclides are compared with the model calculations reported by Reedy for spherical L chondrites. The 10-Be production rates in Knyahinya are shown versus the shielding parameter 22-Ne/21-Ne.

Wieler, R.↗

DOE OSTI2018

Cathodoluminescence-activated nanoscale imaging

Provided herein are non-invasive methods of nanoscale imaging of a sample using an illumination layer and an electron beam. For example, the electron may activate the illumination layer without activating the sample, and the illumination layer may emit cathodoluminescence to produce a nanoscale image of the sample.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2025

Computing Reaction Kinetics with MC-PDFT–OPESf: Combining Multireference Electronic Structure Theory and Enhanced Sampling

Accurate rate constants are crucial for understanding and optimizing catalytic reactions mediated by enzymes, metalloproteins, and heterogeneous catalysts. These systems frequently present a dual computational challenge. Multiconfigurational reaction sites require multireference techniques for the accurate treatment of the electronic structure, and high activation barriers prevent efficient sampling of unbiased reactive transitions. In this work, we combine multiconfiguration pair-density functional theory (MC-PDFT) as an accurate and efficient multireference electronic structure method with on-the-fly probability-enhanced sampling flooding (OPESf) as an enhanced sampling method capable of accelerating reactive transitions. We demonstrate the approach on the Diels–Alder [4+2] cycloaddition between cis-butadiene and ethene as a reaction characterized by a large activation barrier and multireference character. MC-PDFT–OPESf provides reaction rates in agreement with experiments at a fraction of the computational cost required by conventional unbiased ab initio calculations. Here, we propose MC-PDFT–OPESf as an efficient approach for computing kinetics in strongly correlated molecular systems.

Chemical calculations↗

DOE OSTI2017

OpenMSI Arrayed Analysis Toolkit: Analyzing Spatially Defined Samples Using Mass Spectrometry Imaging

Mass spectrometry imaging (MSI) has primarily been applied in localizing biomolecules within biological matrices. Although well-suited, the application of MSI for comparing thousands of spatially defined spotted samples has been limited. One reason for this is a lack of suitable and accessible data processing tools for the analysis of large arrayed MSI sample sets. In this paper, the OpenMSI Arrayed Analysis Toolkit (OMAAT) is a software package that addresses the challenges of analyzing spatially defined samples in MSI data sets. OMAAT is written in Python and is integrated with OpenMSI (http://openmsi.nersc.gov), a platform for storing, sharing, and analyzing MSI data. By using a web-based python notebook (Jupyter), OMAAT is accessible to anyone without programming experience yet allows experienced users to leverage all features. OMAAT was evaluated by analyzing an MSI data set of a high-throughput glycoside hydrolase activity screen comprising 384 samples arrayed onto a NIMS surface at a 450 μm spacing, decreasing analysis time >100-fold while maintaining robust spot-finding. The utility of OMAAT was demonstrated for screening metabolic activities of different sized soil particles, including hydrolysis of sugars, revealing a pattern of size dependent activities. Finally, these results introduce OMAAT as an effective toolkit for analyzing spatially defined samples in MSI. OMAAT runs on all major operating systems, and the source code can be obtained from the following GitHub repository: https://github.com/biorack/omaat.

47 OTHER INSTRUMENTATION↗

DOE OSTI2019

Structural Analysis, Magnetocaloric Effect, and Critical Exponents for La{sub 0.6}Sr{sub 0.2}Na{sub 0.2}MnO{sub 3} Manganite

This work focuses on the structural, magnetocaloric effect, and critical exponent investigations of La{sub 0.6}Sr{sub 0.2}Na{sub 0.2}MnO{sub 3} manganite prepared via sol–gel method. XRD analysis confirms the rhombohedral structure with R 3-bar c symmetry for this sample, and Rietveld method was used to estimate its different structural parameters. The sample presents FM-PM phase transition of second-order type at T{sub C} = 309 K. The maximum of magnetic entropy change (−ΔS{sub M}{sup max}) and relative cooling power (RCP) reach values of about 3.57 J kg{sup −1} K{sup −1} and 214.46 J kg{sup −1}, respectively (at μ{sub 0}H = 5 T). These values indicate that La{sub 0.6}Sr{sub 0.2}Na{sub 0.2}MnO{sub 3} sample can be used as active magnetic refrigerator. Critical exponents (β, γ, and δ) of the sample have studied by analyzing the M(μ{sub 0}H, T) isotherms using different techniques. The estimated values of these critical exponents are found to be different to those predicted for standard theoretical models.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2019

Crystal Chemistry, Band-Gap Red Shift, and Electrocatalytic Activity of Iron-Doped Gallium Oxide Ceramics

This work for the first time unfurls the fundamental mechanisms and set the stage for an approach to derive electrocatalytic activity, which is otherwise not possible, in a traditionally known wide band gap oxide material. Specifically, we report on the tunable optical properties, in terms of wide spectral selectivity and red-shifted band gap, and electrocatalytic behavior of iron (Fe) doped gallium oxide (ß-Ga 2 O 3 ) model system. X-ray diffraction (XRD) studies of sintered Ga 2-x Fe x O 3 (GFO) (0.0 ≤ x ≤ 0.3) compounds provide evidence for the Fe 3+ substitution at Ga 3+ site without any secondary phase formation. Rietveld refinement of XRD patterns reveal that the GFO compounds crystallize in monoclinic crystal symmetry with C2/m space group. The electronic structure of the GFO compounds probed using X-ray photoelectron spectroscopy data reveals that, at lower concentrations of Fe exhibits mixed chemical valence states (Fe 3+ , Fe 2+ ), whereas single chemical valence state (Fe 3+ ) is evident for higher Fe content (x = 0.20-0.30). The optical absorption spectra reveal a significant red shift in the optical band gap with Fe doping. The origin of the significant red shift even at low concentrations of Fe (x = 0.05) is attributed to the strong sp-d exchange interaction originated from the 3 d 5 electrons of Fe 3+ . The optical absorption edge observed at ˜450 nm with lower intensity is the characteristic of Fe doped compounds associated with Fe 3+ - Fe 3+ double excitation process. Coupled with optical band gap red shift, electrocatalytic studies of GFO compounds reveals that, interestingly, Fe doped Ga 2 O 3 compound exhibits electrocatalytic activity in contrast to intrinsic Ga 2 O 3 . Fe doped samples (GFO) demonstrated appreciable electrocatalytic activity towards the generation of H 2 through electrocatalytic water splitting. An onset potential and tafel slope of GFO compounds includes: ~900 mV, ~210 mVdec -1 (x = 0.15) and ~1036 mV, ~290 mVdec-1 (x = 0.30). The electrocatalytic activity of Fe doped Ga-oxide compounds is attributed to cumulative effect of different mechanisms such as; doping resulted new catalytic centers, enhanced conductivity and electron mobility. Hence, in this report, for the first time, we explored a new pathway; electrocatalytic behavior of Fe doped Ga 2 O 3 resulted due to Fe chemical states, red shift in optical band gap. The implications derived from this work may be applicable to a large class of compounds and further options may be available to design functional materials for electrocatalytic energy production.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2013

COMPARISON OF KEPLER PHOTOMETRIC VARIABILITY WITH THE SUN ON DIFFERENT TIMESCALES

We utilize Kepler data to study the precision differential photometric variability of solar-type and cooler stars at different timescales, ranging from half an hour to three months. We define a diagnostic that characterizes the median differential intensity change between data bins of a given timescale. We apply the same diagnostics to Solar and Heliospheric Observatory data that has been rendered comparable to Kepler. The Sun exhibits similar photometric variability on all timescales as comparable solar-type stars in the Kepler field. The previously defined photometric ''range'' serves as our activity proxy (driven by starspot coverage). We revisit the fraction of comparable stars in the Kepler field that are more active than the Sun. The exact active fraction depends on what is meant by ''more active than the Sun'' and on the magnitude limit of the sample of stars considered. This active fraction is between a quarter and a third (depending on the timescale). We argue that a reliable result requires timescales of half a day or longer and stars brighter than M{sub Kep} of 14, otherwise non-stellar noise distorts it. We also analyze main sequence stars grouped by temperature from 6500 to 3500 K. As one moves to cooler stars, the active fraction of stars becomes steadily larger (greater than 90% for early M dwarfs). The Sun is a good photometric model at all timescales for those cooler stars that have long-term variability within the span of solar variability.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2019

Effect of Heat Treatment on the Dispersion of the Magnetic Anisotropy of MnSb Nanoinclusions Embedded in Thin GaMnSb Films

We observed a temperature-controlled increase in the magnetic anisotropy and its dispersion in thin GaMnSb films with MnSb nanoinclusions obtained by pulsed laser deposition. The data of transmission electron microscopy indicate that in the samples, a transition of the crystalline structure of magnetic MnSb nanoinclusions from hexagonal (spatial group (sp. gr.) P6{sub 3}/mmc) to cubic (sp. gr. F-43m) takes place. Analysis of the temperature dependences of the magnetic moment m(T), measured using a SQUID magnetometer, obtained for both unannealed and annealed samples cooled in a zero magnetic field and a magnetic field of 10 kOe, indicates that this mechanism is not unique. In unannealed samples, the distribution of the magnetic anisotropy of MnSb nanoinclusions, determined from the dependences of m(T), is unimodal. In the annealed samples, the same dependence becomes multimodal. This means that several thermally activated processes occur in the samples during annealing, resulting in several “populations” of nanoinclusions present in the annealed thin films. The contribution to the increase in the magnetic anisotropy during annealing can result in the structural phase transition, the mismatch of the crystal lattices between MnSb and GaSb, an increase in the average volume of MnSb nanoinclusions, and a change in their stoichiometry.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2015

Photoluminescence and cathodoluminescence properties of Eu{sup 3+} ions activated AMoO{sub 4} (A = Mg, Ca, Sr, Ba) phosphors

Highlights: • Under 393 nm excitation, strong red emission located at 615 nm was observed in all the samples. • The Eu{sup 3+}-activated CaMoO{sub 4} phosphor exhibited the strongest PL properties. • The CIE chromaticity coordinate of Eu{sup 3+}-activated CaMoO{sub 4} phosphor was (0.647,0.352). • The color purity of Eu{sup 3+}-activated CaMoO{sub 4} phosphor was 92.8%. • Strong CL properties were observed in the Eu{sup 3+}-activated CaMoO{sub 4} phosphor. - Abstract: Eu{sup 3+}-activated AMoO{sub 4} (A = Mg, Ca, Sr, Ba) phosphors were synthesized by a solid-state reaction method. Photoluminescence and cathodoluminescence (CL) spectra as well as X-ray diffraction patterns were measured to characterize the fabricated samples. Under 393 nm excitation, strong red emissions located at ∼615 nm corresponding to the {sup 5}D{sub 0} → {sup 7}F{sub 2} transition of Eu{sup 3+} ions were observed in all the samples. Compared with other Eu{sup 3+} ions activated AMoO{sub 4} (A = Mg, Sr, Ba) phosphors, Eu{sup 3+}-activated CaMoO{sub 4} phosphor exhibited the strongest red emission intensity with better Commission Internationale de L’Eclairage chromaticity coordinate and higher color purity. Furthermore, the CL results indicated that the Eu{sup 3+}-activated CaMoO{sub 4} phosphor had excellent luminescence properties.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2015

Ionic electroactive polymer actuators as active microfluidic mixers

On-chip sample processing is integral to the continued development of lab-on-a-chip devices for various applications. An active microfluidic mixer prototype is proposed using ionic electroactive polymer actuators (IEAPAs) as artificial cilia. A proof-of-concept experiment was performed in which the actuators were shown to produce localized flow pattern disruptions in the laminar flow regime. Suggestions for further engineering and optimization of a scaled-down, complete device are provided. Furthermore, the device in its current state of development necessitates further engineering, the use of IEAPAs addresses issues currently associated with the use of electromechanical actuators as active microfluidic mixers and may prove to be a useful alternative to other similar materials.

36 MATERIALS SCIENCE↗

NASA NTRS2003

A Measure from Line-of-Sight Magnetograms for Prediction of Coronal Mass Ejections

From a sample of 17 vector magnetograms of 12 bipolar active regions we have recently found (1) that a measure of the overall nonpotentiality (the overall twist and shear in the magnetic field) of an active region is given by the strong shear length Lss, the length of the portion of the main neutral line on which the observed transverse fields is strong (greater than 150 Guass (G)) and strongly sheared (shear angle greater than 45 degrees), and (2) that L(sub ss) is well correlated with the coronal mass ejection (CME) productivity of the active regions during the plus or minus 2-day time window centered on the day of the magnetogram. In the present paper, from the same sample of 17 vector magnetograms, we show that there is a viable proxy for L(sub ss) that can be measured from a line-of-sight magnetogram. This proxy is the strong gradient length L(sub SG), the length of the portion of the main neutral line on which the potential transverse field is strong (greater than 150 G), and the gradient of the line-of-sight field is sufficiently steep (greater than approximately 50 G/Mm). In our sample of active regions, L(sub SG) is statistically significantly correlated with Lss (correlation confidence level greater than 95%), and L(sub SG) is as strongly correlated with active region CME productivity as is L(sub SS) (correlation confidence level approximately 99.7%). Because L(sub SG) can be measured from line-of-sight magnetograms obtained from conventional magnetographs, such as the magnetograph mode of the Michelson Doppler Imager (MDI) on board the Solar and Heliospheric Observatory, it is a dependable substitute for L(sub SS) for use in operational CME forecasting. In addition, via measurement of L(sub SG), the years-long, nearly continuous sequence of 1.5-hour cadence full disk line-of-sight magnetograms from MDI can be used to track the growth and decay of the large-scale nonpotentiality in active regions and to examine the role of this evolution in active region CME productivity.

Falconer, D. A.↗

NASA NTRS2011

Propulsion Technology Development for Sample Return Missions Under NASA's ISPT Program

The In-Space Propulsion Technology (ISPT) Program was tasked in 2009 to start development of propulsion technologies that would enable future sample return missions. Sample return missions could be quite varied, from collecting and bringing back samples of comets or asteroids, to soil, rocks, or atmosphere from planets or moons. The paper will describe the ISPT Program s propulsion technology development activities relevant to future sample return missions. The sample return propulsion technology development areas for ISPT are: 1) Sample Return Propulsion (SRP), 2) Planetary Ascent Vehicles (PAV), 3) Entry Vehicle Technologies (EVT), and 4) Systems/mission analysis and tools that focuses on sample return propulsion. The Sample Return Propulsion area is subdivided into: a) Electric propulsion for sample return and low cost Discovery-class missions, b) Propulsion systems for Earth Return Vehicles (ERV) including transfer stages to the destination, and c) Low TRL advanced propulsion technologies. The SRP effort will continue work on HIVHAC thruster development in FY2011 and then transitions into developing a HIVHAC system under future Electric Propulsion for sample return (ERV and transfer stages) and low-cost missions. Previous work on the lightweight propellant-tanks will continue under advanced propulsion technologies for sample return with direct applicability to a Mars Sample Return (MSR) mission and with general applicability to all future planetary spacecraft. A major effort under the EVT area is multi-mission technologies for Earth Entry Vehicles (MMEEV), which will leverage and build upon previous work related to Earth Entry Vehicles (EEV). The major effort under the PAV area is the Mars Ascent Vehicle (MAV). The MAV is a new development area to ISPT, and builds upon and leverages the past MAV analysis and technology developments from the Mars Technology Program (MTP) and previous MSR studies.

Anderson, David J.↗