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DOE OSTI2021

Oxidative Dehydrogenation of Propane to Propylene with Soft Oxidants via Heterogeneous Catalysis

Oxidative dehydrogenation of propane to propylene can be achieved using conventional, oxygen-assisted dehydrogenation of propane (O 2 –ODHP) or via the use of soft oxidants, such as CO 2 , N 2 O, S-containing compounds, and halogens/halides. The major roles of soft oxidants include inhibiting overoxidation and improving propylene selectivity, which are considered to be current challenges in O 2 -assisted dehydrogenation. For both CO 2 – and N 2 O–ODHP reactions, significant efforts have been devoted to developing redox-active (e.g., chromium, vanadate, iron, etc.), nonredox-type main group metal oxide (e.g., group IIIA, gallium), and other transition metal/metal oxide catalysts (e.g., molybdenum, palladium platinum, rhodium, ruthenium, etc.), as well as zeolite-based catalysts with adjustable acid–base properties, unique pore structures, and topologies. Metal sulfides have shown promising performance in DHP, whereas the development of suitable catalysts has lagged for SO 2 - or S-assisted ODHP. Recently, significant efforts have been focused on homogeneous and heterogeneous ODHP using halogens (e.g., Br 2 , I 2 , Cl 2 , etc.) and hydrogen halides (e.g., HCl and HBr) for the development of facile processes for C 3 H 6 synthesis. This work aims to provide a critical, comprehensive review of recent advances in oxidative dehydrogenation of propane with these soft oxidants, especially highlighting the current state of understanding of the following factors: (i) relationships between composition, structure, and catalytic performance, (ii) effects of the support, acidity, and promoters, (iii) reaction pathway and mechanistic insights, and (iv) the various roles of soft oxidants. Theoretical and computational insights toward understanding reaction mechanisms and catalyst design principles are also covered. Future research opportunities are discussed in terms of catalyst design and synthesis, deactivation and regeneration, reaction mechanisms, and alternative approaches.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2010

Effect of the surface on the secondary structure of soft landed peptide ions

Ion soft landing (SL) enables highly selective modification of substrates for applications in materials science, nanotechnology and biology. Our previous study showed that SL can be used for preparation of conformation-selected peptide arrays. Here we present a first study of the effect of the surface on the secondary structures of peptides soft-landed onto self-assembled monolayer surfaces (SAMs). Conformations of soft-landed peptide ions were examined using the newly constructed instrument that enables in situ infrared reflection absorption spectroscopy (IRRAS) characterization of surfaces during and after ion deposition. Polyalanine peptides, Ac-AnK and Ac-KAn (n=7, 15), that have been extensively studied both in solution and in the gas phase were used as model systems in this study. We demonstrate that physical and chemical properties of SAM surfaces have a strong effect on the conformations of soft-landed peptides ions. For example, deposition of the α-helical [Ac-A15K+H]+ ion on the CH3-terminated (HSAM) surface results in immobilization of both the α- and 310-helical conformations. In contrast, a significant fraction of Ac-A15K molecules are present in the β-sheet conformation on the CF3- (FSAM) and COOH-terminated (COOH-SAM) surfaces. We show that the kinetic energy of the polyalanine ion, the charge, and the initial conformation have only a minor effect on the conformation of deposited species suggesting that the interaction between the molecule and the surface plays a major role in determining the secondary structures of immobilized polyalanines. This study demonstrates that SL of mass-selected ions can be utilized for obtaining fundamental understanding of the intrinsic properties of biomolecules and surfaces responsible for conformational changes upon adsorption.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2016

Charge retention of soft-landed phosphotungstate Keggin anions on self-assembled monolayers

Soft landing of mass-selected ions onto surfaces often results in partial loss of charge that may affect the structure and reactivity of deposited species. In this study, Keggin phosphotungstate anions in two selected charge states, PW12O403- (WPOM3-) and PW12O402- (WPOM2-), were soft-landed onto different self-assembled monolayer (SAM) surfaces and examined using in situ infrared reflection absorption spectroscopy (IRRAS) and density functional theory (DFT) calculations. Partial retention of the 3- charge was observed when WPOM3- was soft-landed onto the fluorinated SAM (FSAM), while the charge state distribution was dominated by the 2- charge after both WPOM3- and WPOM2- were deposited onto a hydrophilic alkylthiol SAM terminated with cationic NH3+ functional groups (NH3+SAM). We found that during the course of the soft landing of WPOM3-, the relative abundance of WPOM3- on FSAM decreased while that of WPOM2- increased. We propose that the higher stability of immobilized WPOM2- in comparison with WPOM3- makes it the preferred charge state of WPOM on both the FSAM and NH3+SAM. We also observe weaker binding of WPOM anions to SAMs in comparison with phosphomolybdate ions (MoPOM) reported previously (J. Phys. Chem. C 2014, 118, 27611–27622). The weaker binding of WPOM to SAMs is attributed to the lower reactivity of WPOM reported in the literature. This study demonstrates that both the charge retention and the reactivity of deposited anionic POM clusters on surfaces are determined by the type of addenda metal atoms in the cluster.

charge reduction↗

DOE OSTI2018

Effects of geometry and composition of soft polymer films embedded with nanoparticles on rates for optothermal heat dissipation

Embedding soft matter with nanoparticles (NPs) can provide electromagnetic tunability at sub-micron scales for growing number of uses in healthcare, sustainable energy, and chemical processing. But use of NP-embedded soft material in temperature-sensitive applications has been constrained by difficulty in validating prediction of rates for energy dissipation across thermally insulating to conducting behavior. This work improved embedment of monodisperse NP to stably decrease inter-NP spacings in polydimethylsiloxane (PDMS) to nano-scales. Lumped-parameter and finite element analyses were refined to apportion effects of structure and composition of NP-embedded soft polymer to rates for conductive, convective, and radiative heat dissipation. These advances allowed rational selection of PDMS size and NP composition to optimize measured rates of internal (conductive) and external (convective and radiative) heat dissipation. Stably reducing distance between monodisperse NP to nano-scale intervals increased overall heat dissipation rate by up to 29%. Refined fabrication of NP-embedded polymer enabled tunability of dynamic thermal response, the ratio of internal to external dissipation rate, by a factor of 3.1 to achieve a value of 0.091, the largest reported to date. Heat dissipation rates simulated a priori were consistent with 130 μm resolution thermal images across 2- to 15-fold changes in NP-PDMS geometry and composition. Nusselt number was observed to increase with the fourth root of Rayleigh number across thermally insulative and conductive regimes, further validating the approach. These developments support model-informed design of soft media embedded with nano-scale spaced NP to optimize heat dissipation rates for evolving temperature-sensitive diagnostic and therapeutic modalities as well as emerging uses in flexible bioelectronics, cell and tissue culture, and solar-thermal heating.

36 MATERIALS SCIENCE↗

DOE OSTI2015

A fluorescence XAFS measurement instrument in the soft x-ray region toward observation under operando conditions

X-ray absorption fine structure (XAFS) measurements are widely used for the analysis of electronic structure. Generally, XAFS in the soft X-ray region is measured under vacuum, but chemical structures under vacuum are typically different from those under operando conditions, where chemical species exhibit their function. Here, we developed an XAFS measurement instrument, as a step toward operando fluorescent, which yields XAFS measurement using synchrotron radiation in the soft X-ray region. We applied this method to analyze the local electronic structure of the sulfur atoms in L-cysteine in different pH solutions. In water at pH 7, the hydrogen atom does not dissociate from the thiol (-SH) group in L-cysteine, which forms a structure surrounded by and interacting with water molecules. The XAFS spectrum of L-cysteine in solution was altered by changing the pH. At pH 9, the hydrogen atom dissociated and a thiolate anion was formed. Although the -SH group was oxidized to SO{sub 4}{sup 2−} when L-cysteine was adsorbed on a metal surface and dried, no oxidation was observed in solution. This may be because the water molecules were densely packed and protected the -SH group from oxidation. Our results show that this instrument aimed toward operando fluorescence XAFS measurements in the soft X-ray region is useful for structural analysis of sulfur atoms in organic molecules in air and in solution. The instrument will be applied to the structural analysis of materials containing elements that have absorption edges in soft X-ray region, such as phosphorus and alkali metals (potassium and cesium). It will be also particularly useful for the analysis of samples that are difficult to handle under vacuum and materials that have specific functions in solution.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Scattering-based structural inversion of soft materials via Kolmogorov–Arnold networks

Small-angle scattering techniques are indispensable tools for probing the structure of soft materials. However, traditional analytical models often face limitations in structural inversion for complex systems, primarily due to the absence of closed-form expressions of scattering functions. To address these challenges, we present a machine learning framework based on the Kolmogorov–Arnold Network (KAN) for directly extracting real-space structural information from scattering spectra in reciprocal space. This model-independent, data-driven approach provides a versatile solution for analyzing intricate configurations in soft matter. By applying the KAN to lyotropic lamellar phases and colloidal suspensions—two representative soft matter systems—we demonstrate its ability to accurately and efficiently resolve structural collectivity and complexity. Here, our findings highlight the transformative potential of machine learning in enhancing the quantitative analysis of soft materials, paving the way for robust structural inversion across diverse systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2010

DISCOVERY OF POLARIZED EMISSION FROM TWO SOFT X-RAY-EMITTING INTERMEDIATE POLARS: UU Col AND NY Lup

We aim to investigate the magnetic field strengths and cyclotron emission of the two soft X-ray-emitting intermediate polars (IPs) UU Col and NY Lup. We study the connection between polars and soft X-ray-emitting IPs by searching for evidence of circularly polarized light in these two systems, which may be examples of progenitors of polars. We carried out photopolarimetric observations of our targets using the Very Large Telescope (UT2) and FORS1 at Paranal. Imaging polarimetry with good signal-to-noise and relatively high time resolution is possible for these targets using such a large telescope. Detection of circular polarization, modulated according to a white dwarf (WD) spin period, is clear evidence of cyclotron emission processes near the WD surface. The color dependence of the polarization allows us to make estimates of the magnetic field strength. We found that both UU Col and NY Lup emit circularly polarized light in the B and I bands, modulated at the spin period of the WD in each case. We add further confirmation to the idea that soft X-ray-emitting IPs emit circularly polarized light and that cyclotron emission plays an important role in these systems. This also suggests that some soft X-ray-emitting IPs might be progenitors of polars.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2012

A CANDIDATE ACTIVE GALACTIC NUCLEUS WITH A PURE SOFT THERMAL X-RAY SPECTRUM

We report the discovery of a candidate active galactic nucleus (AGN), 2XMM J123103.2+110648 at z = 0.13, with an X-ray spectrum represented purely by soft thermal emission reminiscent of Galactic black hole (BH) binaries in the disk-dominated state. This object was found in the second XMM-Newton serendipitous source catalog as a highly variable X-ray source. In three separate observations, its X-ray spectrum can be represented either by a multicolor disk blackbody model with an inner temperature of kT{sub in} Almost-Equal-To 0.16-0.21 keV or a Wien spectrum Comptonized by an optically thick plasma with kT Almost-Equal-To 0.14-0.18 keV. The soft X-ray luminosity in the 0.5-2 keV band is estimated to be (1.6-3.8) Multiplication-Sign 10{sup 42} erg s{sup -1}. Hard emission above {approx}2 keV is not detected. The ratio of the soft to hard emission is the strongest among AGNs observed thus far. Spectra selected in high/low-flux time intervals are examined in order to study spectral variability. In the second observation with the highest signal-to-noise ratio, the low-energy (below 0.7 keV) spectral regime flattens when the flux is high, while the shape of the high-energy part (1-1.7 keV) remains unchanged. This behavior is qualitatively consistent with being caused by strong Comptonization. Both the strong soft excess and spectral change consistent with Comptonization in the X-ray spectrum imply that the Eddington ratio is large, which requires a small BH mass (smaller than {approx}10{sup 5} M{sub Sun }).

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2012

AUTOMATED SOLAR FLARE STATISTICS IN SOFT X-RAYS OVER 37 YEARS OF GOES OBSERVATIONS: THE INVARIANCE OF SELF-ORGANIZED CRITICALITY DURING THREE SOLAR CYCLES

We analyzed the soft X-ray light curves from the Geostationary Operational Environmental Satellites over the last 37 years (1975-2011) and measured with an automated flare detection algorithm over 300,000 solar flare events (amounting to Almost-Equal-To 5 times higher sensitivity than the NOAA flare catalog). We find a power-law slope of {alpha}{sub F} = 1.98 {+-} 0.11 for the (background-subtracted) soft X-ray peak fluxes that is invariant through three solar cycles and agrees with the theoretical prediction {alpha}{sub F} = 2.0 of the fractal-diffusive self-organized criticality (FD-SOC) model. For the soft X-ray flare rise times, we find a power-law slope of {alpha}{sub T} = 2.02 {+-} 0.04 during solar cycle minima years, which is also consistent with the prediction {alpha}{sub T} = 2.0 of the FD-SOC model. During solar cycle maxima years, the power-law slope is steeper in the range of {alpha}{sub T} Almost-Equal-To 2.0-5.0, which can be modeled by a solar-cycle-dependent flare pile-up bias effect. These results corroborate the FD-SOC model, which predicts a power-law slope of {alpha}{sub E} = 1.5 for flare energies and thus rules out significant nanoflare heating. While the FD-SOC model predicts the probability distribution functions of spatio-temporal scaling laws of nonlinear energy dissipation processes, additional physical models are needed to derive the scaling laws between the geometric SOC parameters and the observed emissivity in different wavelength regimes, as we derive here for soft X-ray emission. The FD-SOC model also yields statistical probabilities for solar flare forecasting.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2012

DISENTANGLING AGN AND STAR FORMATION IN SOFT X-RAYS

We have explored the interplay of star formation and active galactic nucleus (AGN) activity in soft X-rays (0.5-2 keV) in two samples of Seyfert 2 galaxies (Sy2s). Using a combination of low-resolution CCD spectra from Chandra and XMM-Newton, we modeled the soft emission of 34 Sy2s using power-law and thermal models. For the 11 sources with high signal-to-noise Chandra imaging of the diffuse host galaxy emission, we estimate the luminosity due to star formation by removing the AGN, fitting the residual emission. The AGN and star formation contributions to the soft X-ray luminosity (i.e., L{sub x,AGN} and L{sub x,SF}) for the remaining 24 Sy2s were estimated from the power-law and thermal luminosities derived from spectral fitting. These luminosities were scaled based on a template derived from XSINGS analysis of normal star-forming galaxies. To account for errors in the luminosities derived from spectral fitting and the spread in the scaling factor, we estimated L{sub x,AGN} and L{sub x,SF} from Monte Carlo simulations. These simulated luminosities agree with L{sub x,AGN} and L{sub x,SF} derived from Chandra imaging analysis within a 3{sigma} confidence level. Using the infrared [Ne II]12.8 {mu}m and [O IV]26 {mu}m lines as a proxy of star formation and AGN activity, respectively, we independently disentangle the contributions of these two processes to the total soft X-ray emission. This decomposition generally agrees with L{sub x,SF} and L{sub x,AGN} at the 3{sigma} level. In the absence of resolvable nuclear emission, our decomposition method provides a reasonable estimate of emission due to star formation in galaxies hosting type 2 AGNs.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2014

Soft X-ray extended emissions of short gamma-ray bursts as electromagnetic counterparts of compact binary mergers: possible origin and detectability

We investigate the possible origin of extended emissions (EEs) of short gamma-ray bursts with an isotropic energy of ∼10{sup 50-51} erg and a duration of a few 10 s to ∼100 s, based on a compact binary (neutron star (NS)-NS or NS-black hole (BH)) merger scenario. We analyze the evolution of magnetized neutrino-dominated accretion disks of mass ∼0.1 M {sub ☉} around BHs formed after the mergers and estimate the power of relativistic outflows via the Blandford-Znajek (BZ) process. We show that a rotation energy of the BH up to ≳ 10{sup 52} erg can be extracted with an observed timescale of ≳ 30(1 + z) s with a relatively small disk viscosity parameter of α < 0.01. Such a BZ power dissipates by clashing with non-relativistic pre-ejected matter of mass M ∼ 10{sup –(2-4)} M {sub ☉}, and forms a mildly relativistic fireball. We show that the dissipative photospheric emissions from such fireballs are likely in the soft X-ray band (1-10 keV) for M ∼ 10{sup –2} M {sub ☉}, possibly in NS-NS mergers, and in the BAT band (15-150 keV) for M ∼ 10{sup –4} M {sub ☉}, possibly in NS-BH mergers. In the former case, such soft EEs can provide a good chance of ∼6 yr{sup −1} (ΔΩ{sub softEE}/4π) (R{sub GW}/40 yr{sup −1}) for simultaneous detections of the gravitational waves with a ∼0.°1 angular resolution by soft X-ray survey facilities like the Wide-Field MAXI. Here, ΔΩ{sub softEE} is the beaming factor of the soft EEs and R{sub GW} is the NS-NS merger rate detectable by the advanced LIGO, the advanced Virgo, and KAGRA.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2015

THE EFFECT OF BROADBAND SOFT X-RAYS IN SO{sub 2}-CONTAINING ICES: IMPLICATIONS ON THE PHOTOCHEMISTRY OF ICES TOWARD YOUNG STELLAR OBJECTS

We investigate the effects produced mainly by broadband soft X-rays up to 2 keV (plus fast (∼keV) photoelectrons and low-energy (∼eV) induced secondary electrons) in the ice mixtures containing H{sub 2}O:CO{sub 2}:NH{sub 3}:SO{sub 2} (10:1:1:1) at two different temperatures (50 and 90 K). The experiments are an attempt to simulate the photochemical processes induced by energetic photons in SO{sub 2}-containing ices present in cold environments in the ices surrounding young stellar objects (YSO) and in molecular clouds in the vicinity of star-forming regions, which are largely illuminated by soft X-rays. The measurements were performed using a high-vacuum portable chamber from the Laboratório de Astroquímica e Astrobiologia (LASA/UNIVAP) coupled to the spherical grating monochromator beamline at the Brazilian Synchrotron Light Source (LNLS) in Campinas, Brazil. In situ analyses were performed by a Fourier transform infrared spectrometer. Sample processing revealed the formation of several organic molecules, including nitriles, acids, and other compounds such as H{sub 2}O{sub 2}, H{sub 3}O{sup +}, SO{sub 3}, CO, and OCN{sup −}. The dissociation cross section of parental species was on the order of (2–7) × 10{sup −18} cm{sup 2}. The ice temperature does not seem to affect the stability of SO{sub 2} in the presence of X-rays. Formation cross sections of new species produced were also determined. Molecular half-lives at ices toward YSOs due to the presence of incoming soft X-rays were estimated. The low values obtained employing two different models of the radiation field of YSOs (TW Hydra and typical T-Tauri star) reinforce that soft X-rays are indeed a very efficient source of molecular dissociation in such environments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2015

A cosmic ALP background and the cluster soft X-ray excess in A665, A2199 and A2255

It has been proposed that an excess in soft X-ray emission observed from many galaxy clusters can be explained by conversion into photons of axion-like particles (ALPs) in the cluster's magnetic field. Previously it has been shown that conversion of this primordially-generated background of relativistic ALPs—a cosmic ALP background (CAB)—can explain the observed soft X-ray excess in both the centre and the outskirts of the Coma cluster. Here we extend this work to the three clusters A665, A2199 and A2255. We use a stochastic, power law model of the cluster magnetic field to numerically calculate ALP-photon conversion probabilities to predict the CAB-generated soft X-ray flux in these clusters. The simulated magnetic fields include models with non-standard (i.e. not turbulent Kolmogorov) power spectra, the index of the spectrum changes from cluster to cluster and even within the cluster A2255. We compare this flux to ROSAT PSPC observations of the three clusters, and use these observations to constrain the CAB parameter space. Assuming these non-standard magnetic field power spectra are valid, we find the CAB can reproduce the magnitude of the observed excess in A2199 and A2255 for the same CAB parameters that match the observed soft excess in the Coma cluster. We also find good fit to the morphology of the excesses in these clusters. Simulation of CAB conversion in the cluster A665 is in mild tension with the other clusters due to producing a small but observable excess at large radii where none is observed. This tension is alleviated considering the uncertainty on predicting the count rate in the ROSAT detector, and on the systematics affecting the magnetic field determination. Overall we find good agreement between the CAB parameters for the four clusters studied so far.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2025

A High-Speed, High-Resolution Transition Edge Sensor Spectrometer for Soft X-Rays at the Advanced Photon Source

This project explores the design and development of a transition edge sensor (TES) spectrometer for resonant soft X-ray scattering (RSXS) measurements developed in collaboration between Argonne National Laboratory (ANL) and the National Institute of Standards and Technology (NIST). Soft X-ray scattering is a powerful technique for studying the electronic and magnetic properties of materials on a microscopic level. However, the lack of high-performance soft X-ray spectrometers has limited the potential of this technique. TES spectrometers have the potential to overcome these limitations due to their high energy resolution, high efficiency, and broad energy range. This project aims to optimize the design of a TES spectrometer for RSXS measurements and more generally soft X-ray spectroscopy at the Advanced Photon Source (APS) 29-ID, leading to improved understanding of advanced materials. We will present a detailed description of the instrument design and implementation. The spectrometer consists of a large array of approximately 250 high-speed and high-resolution pixels. The pixels have saturation energies of approximately 1 keV, sub-ms pulse duration and energy resolution of approximately 1 eV. The array is read out using microwave multiplexing chips with MHz bandwidth per channel, enabling efficient data throughput. To facilitate measurement of samples in situ under ultra-high vacuum conditions at the beamline, the spectrometer is integrated with an approximately 1 m long snout.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2022

Novel Quadratic High Gain Boost Converter With Adaptive Soft-Switching Scheme and Reduced Conduction Loss

In this article, an improved soft-switching quadratic boost converter is proposed. Instead of inserting an additional active clamp or auxiliary zero-voltage transition circuit at the switching node, the proposed topology connects the high-voltage switching node to the input diode node by replacing one of the input diodes with a low-rated switch. The proposed topology can attain soft-switching condition for all the switches and input diode turns- off under zero-current switching (ZCS). The operation of input-side switch not only aids zero-voltage switching (ZVS) turn- on for the main switch but also helps in reducing the conduction loss. Also, the input-side switch operates under ZCS turn- on and ZVS turn- off , making it a loss economical solution. An adaptive timing scheme for driving the input switch is proposed, which can ensure soft-switching condition under varying gain and load range. The detailed operational modes, analysis, and design considerations of the proposed topology are presented. A 250 W hardware prototype is built to validate the performance of the proposed converter operating at 100 kHz switching frequency. Results with adaptive soft-switching scheme shows that the converter is modulated to achieve its best efficiency condition under various system conditions. Furthermore, a peak efficiency of 96.1% at 155 W and efficiencies above 95.75% over a wide load range are achieved using all Si devices.

14 SOLAR ENERGY↗

DOE OSTI2013

Benchmarking Non-Hardware Balance-of-System (Soft) Costs for U.S. Photovoltaic Systems, Using a Bottom-Up Approach and Installer Survey – Second Edition

This report presents results from the second U.S. Department of Energy (DOE) sponsored, bottom-up data-collection and analysis of non-hardware balance-of-system costs -- often referred to as 'business process' or 'soft' costs -- for U.S. residential and commercial photovoltaic (PV) systems. In service to DOE's SunShot Initiative, annual expenditure and labor-hour-productivity data are analyzed to benchmark 2012 soft costs related to (1) customer acquisition and system design (2) permitting, inspection, and interconnection (PII). We also include an in-depth analysis of costs related to financing, overhead, and profit. Soft costs are both a major challenge and a major opportunity for reducing PV system prices and stimulating SunShot-level PV deployment in the United States. The data and analysis in this series of benchmarking reports are a step toward the more detailed understanding of PV soft costs required to track and accelerate these price reductions.

14 SOLAR ENERGY↗

DOE OSTI2024

Exploring the Nature of f-Element Soft Donor Interactions Using Electronically Tunable Azolate Ionic Liquids

This project was undertaken to advance the understanding of how f-elements interact with moderately soft donors, a heavily investigated yet open question which is of prime importance in spent nuclear fuel processing and fundamental inorganic chemistry. During the course of the project, based on exciting results, a stretch goal was developed to study the hydrolysis products of transuranic actinide metals, a somewhat understudied field even with its significance in nuclear fuel cycle and impacts in environmental chemistry. The stretch goal was to take our serendipitous discovery of an easy route to isolation of crystalline multinuclear ƒ-element hydrolysis products, and apply it to gaining a mechanistic understanding of Pu(III/IV) colloid formation. The simplicity of our techniques should lend themselves to the remote handling required for study of many transuranic elements. We developed several methodologies using azolium azolate chemistry to overcome ƒ-element hydrolysis problems that prohibit the isolation of ƒ-element soft donor complexes and to build a crystallographic library of ƒ-element N-donor complexes as a means to understand the fundamental differences between actinide and lanthanide interactions with moderately soft donor ligands. Our next major endeavor will be to transfer this chemistry from 4ƒ elements to transuranic elements, particularly in the study of hydrolysis of Pu(III/IV). While our work is fundamental in nature, applications of the knowledge we are generating should be felt in such diverse fields as catalysis, separations in general, nuclear waste remediation specifically, and many other applications in f-element magnetic and luminescent properties. The potential ramifications of the consistent and robust formation of hydrolysis controlled hexanuclear lanthanide structures are enormous, with future uses being catalyst formation, higher-nuclearity structure synthesis using our hexanuclear motif as a fundamental building block, Pu waste remediation, separations, and many other potential applications resulting from characteristic magnetic and luminescent properties of lanthanide polynuclear structures. Three synthetic methodologies (direct mixing with variable stoichiometries, use of volatile solvent, metathesis) were developed starting with 7 acidic and 6 basic azoles to obtain ionic liquids suitable for f-element coordination. Proton transfer by acidic/basic azole combination led to suitable low melting salts and two cocrystals. Acid/base reaction of azoles with soft-donor permanent cations of ([X 4444 ][OH] (where [X 4444 ] + = tetrabutylammonium [N 4444 ] + or tetrabutylphosphonium [P 4444 ] + ) with weakly acidic azoles including imidazole, 1,2,3-triazole, 1,2,4-triazole, 5-aminotetrazole, 4,5-dicyanoimidazole, and 2-amino-4,5-dicyanoimidazole) revealed several suitable low-melting salts. Metathesis reactions of Na(azolate) were conducted by first using weakly acidic azoles including 4,5-dicyanoimidazole, 2-amino-4,5-dicyanoimidazole, 5-aminotetrazole, and 1,2,4-triazole to form sodium or lithium salts using group(I) hydroxides in methanolic solutions. The best results were obtained by reacting the basic and acidic azoles directly in 1:1 or 3:1 ratios at elevated temperatures. Twenty-two azole mixtures were identified which are either low melting solids or room temperature liquids. Each of the low melting solids was confirmed to be a new solid phase, each of which is being further characterized. The liquids and solids are anticipated to be ILs, eutectics, or partially ionized systems, all of which will be suitable for the dissolution of f-element salts. Five new synthetic methodologies were developed to finding suitable crystallization conditions for f-element complexation with the goal of finding simple one pot reaction syntheses and crystallization strategies that could be used under the demanding conditions of transuranic chemistries. These synthetic methods yield many new crystalline phases which were studied by single crystal X-ray diffraction.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2023

Fabrication and characterization of net-shaped iron nitride-amine-epoxy soft magnetic composites

Soft magnetic composites (SMCs) offer a promising alternative to electrical steels and soft ferrites in high performance motors and power electronics. They are ideal for incorporation into passive electronic components such as inductors and transformers, which require a non-permanent magnetic core to rapidly switch magnetization. As a result, there is a need for materials with the right combination of low coercivity, low magnetic remanence, high relative permeability, and high saturation magnetization to achieve these goals. Iron nitride is an attractive soft magnetic material for incorporation into an amine/epoxy resin matrix. This permits the synthesis of net-shaped SMCs using a “bottom-up” approach for overcoming the limitations of current state-of-the-art SMCs made via conventional powder metal processing techniques. In this work we present the fabrication of various net-shaped, iron nitride-based SMCs using two different amine/epoxy resin systems and their magnetic characterization. The maximum volume loading of iron nitride reached was ~77% via hot pressing, which produced SMCs with a saturation magnetic polarization (J s ) of ~0.9 T, roughly 2–3 times the J s of soft ferrites.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗