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At least 235 records · Page 13

Metal-Organic Framework Glasses as Rad Contaminant Sequesters and Nuclear Waste Forms

Remediation of Tc remains an unresolved problem at SRS and other DOE sites. The objective of this project was to develop novel metal organic framework (MOF) glasses for radioactive contaminant sequestration and stabilization from aqueous media. During FY20, we synthesized, characterized and evaluated additional cetyltrimethylcimmonium bromide (CTAB)-functionalized and F - , Cl - , I - , CF 3 SO 3 - exchanged MIL-101-Cr samples. MIL-10l-Cr-NO 3 -CTAB was demonstrated to have high ReO 4 - removed capacity (139 mg/g sorbent) from artificial groundwater (AGW). Re chemical specicition and binding mechanism on MIL-101-CTAB were also studied by synchrotron X-ray absorption spectroscopy. ReO 4 - was demonstrated as being in the pore structure with slightly larger Re-O bond distances than those in NciReO 4 and binding with the positively charged sites of CTAB. In addition, a new Ni-TIPA MOF was demonstrated to be very stable, selective and effective for TcO 4 - removed from the SRS tank waste stream (~90% removed). The Ni-TIPA MOF sample containing ReO 4 - was prepared and shipped/planned for vitrification studies by a high-pressure technique. This research may provide a highly applicable platform for solving critical DOE and industrial problems related to nuclear environmental stewardship and nuclear power production.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Ultrafast Electron Microscopy for Spatial-Temporal Mapping of Charge Carriers

This LDRD supported efforts to significantly advance the scanning ultrafast electron microscope (SUEM) for spatial-temporal mapping of charge carrier dynamics in semiconductor materials and microelectronic devices. Sandia's SUEM capability in Livermore, CA, was built and demonstrated with previous LDRD funding; however, the stability and usability of the tool limited the throughput for analyzing samples. A new laser alignment strategy improved the stability of the SUEM, and the design and characterization of a new micro-channel plate (MCP)- based detector improved the signal-to-noise of the SUEM signal detection. These enhancements to the SUEM system improved throughput by over two orders of magnitude (before, a single time series of SUEM measurements would take several days to several weeks to acquire; now, the same measurements can be completed in~90 minutes in an automated fashion). The SUEM system can now be routinely used as an analytical instrument and will be a central part of several multi-year projects starting in FY22.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Assessment of Cementitious Composites for High-Temperature Geothermal Wells

High-temperature (HT) geothermal wells can provide green power 24 hours a day, 7 days a week. Under harsh environmental and operational conditions, the long-term durability requirements of such wells require special cementitious composites for well construction. This paper reports a comprehensive assessment of geothermal cement composites in cyclic pressure function laboratory tests and field exposures in an HT geothermal well (300–350 °C), as well as a numerical model to complement the experimental results. Performances of calcium–aluminate cement (CAC)-based composites and calcium-free cement were compared against the reference ordinary Portland cement (OPC)/silica blend. The stability and degradation of the tested materials were characterized by crystalline composition, thermo-gravimetric and elemental analyses, morphological studies, water-fillable porosity, and mechanical property measurements. All CAC-based formulations outperformed the reference blend both in the function and exposure tests. The reference OPC/silica lost its mechanical properties during the 9-month well exposure through extensive HT carbonation, while the properties of the CAC-based blends improved over that period. The Modified Cam-Clay (MCC) plasticity parameters of several HT cement formulations were extracted from triaxial and Brazilian tests and verified against the experimental results of function cyclic tests. These parameters can be used in well integrity models to predict the field-scale behavior of the cement sheath under geothermal well conditions.

15 GEOTHERMAL ENERGY↗

Micromachined Silicon Platform for Precise Assembly of 2D Multilayer Laue Lenses for High-Resolution X-ray Microscopy

We report on a developed micromachined silicon platform for the precise assembly of 2D multilayer Laue lenses (MLLs) for high-resolution X-ray microscopy. The platform is 10 × 10 mm2 and is fabricated on ~500 µm thick silicon wafers through multiple steps of photolithography and deep reactive-ion etching. The platform accommodates two linear MLLs in a pre-defined configuration with precise angular and lateral position control. In this work, we discuss the design and microfabrication of the platform, and characterization regarding MLLs assembly, position control, repeatability, and stability. The results demonstrate that a micromachined platform can be used for the assembly of a variety of MLLs with different dimensions and optical parameters. The angular misalignment of 2D MLLs is well controlled in the range of the designed accuracy, down to a few millidegrees. The separation distance between MLLs is adjustable from hundreds to more than one thousand micrometers. The use of the developed platform greatly simplifies the alignment procedure of the MLL optics and reduces the complexity of the X-ray microscope. It is a significant step forward for the development of monolithic 2D MLL nanofocusing optics for high-resolution X-ray microscopy.

36 MATERIALS SCIENCE↗

Review of Swift Heavy Ion Irradiation Effects in CeO2

Cerium dioxide (CeO2) exhibits complex behavior when irradiated with swift heavy ions. Modifications to this material originate from the production of atomic-scale defects, which accumulate and induce changes to the microstructure, chemistry, and material properties. As such, characterizing its radiation response requires a wide range of complementary characterization techniques to elucidate the defect formation and stability over multiple length scales, such as X-ray and neutron scattering, optical spectroscopy, and electron microscopy. In this article, recent experimental efforts are reviewed in order to holistically assess the current understanding and knowledge gaps regarding the underlying physical mechanisms that dictate the response of CeO2 and related materials to irradiation with swift heavy ions. The recent application of novel experimental techniques has provided additional insight into the structural and chemical behavior of irradiation-induced defects, from the local, atomic-scale arrangement to the long-range structure. However, future work must carefully account for the influence of experimental conditions, with respect to both sample properties (e.g., grain size and impurity content) and ion-beam parameters (e.g., ion mass and energy), to facilitate a more direct comparison of experimental results.

42 ENGINEERING↗

Assessment of the Reversion to Virulence and Protective Efficacy in Pigs Receiving the Live Attenuated Classical Swine Fever Recombinant Vaccine Candidate FlagT4G

Background/Objectives: Control of classical swine fever virus (CSFV) in endemic countries relies on vaccination using live attenuated vaccines (LAVs). Most of these LAVs do not allow for the differentiation of vaccinated animals from infected animals (DIVA) based on their serological response. FlagT4G vaccine is a novel candidate that confers robust protective immunity early after vaccination and shows DIVA capabilities. Methods: This report presents the characterization of FlagT4G virus in terms of the stability of its genomic and attenuated phenotypes assessed by a reversion to virulence protocol, as well as its protective efficacy by determining the minimal protective dose. Results: Results presented here demonstrate that after five consecutive passages in groups of 5-week-old susceptible domestic pigs, FlagT4G virus remains genetically stable, and its attenuated phenotype remains unaltered. In terms of efficacy, FlagT4G virus induced solid protection against the intranasal challenge with 105 tissue culture infectious dose (TCID50) of virulent field isolate Brescia virus, even with a vaccine dose as low as 102 TCID50. Conclusions: Results presented here indicate that the FlagT4G vaccine may be a useful tool for CSFV control.

Immunology↗

PHIL Validation of Ultracapacitor Storage for Black Start Application

A deck of slides that present the modeling, and calibration to conduct PHIL test of ultracapacitor energy storage system. The PHIL test has been done while preparing for the black start field demonstration with Idaho Falls Power. Presentation is invited to the 6th International Workshop on Grid Simulator Testing of Wind Turbine Power Trains and Other Renewable Technologies.

13 HYDRO ENERGY↗

Colloidal Behavior of Plutonium Oxide in Concentrated Electrolyte Solutions

The Hanford Site in Washington State manages legacy high-level radioactive waste streams that display major chemistry and engineering challenges, including the high salt levels and pH values that correspond to conditions under which many classical concepts describing chemical reactivity cannot be applied. One particular challenge that needs to be tackled at Hanford is that Pu concentrations, [Pu], in the soluble phases of the tank wastes are higher than expected based on the solubility of crystalline PuO2, which is widely accepted to be caused by the formation of PuO2 colloid, consisting of nano- to submicron-sized particles (PuO2 NPs). Fundamental research underpinning the behavior of PuO2 NPs under conditions not only relevant to the Hanford tank waste but at high ionic strength in general is needed to reliably predict the chemical reactivity of PuO2 NPs and develop engineering solutions to safely and efficiently process high-level radioactive waste into forms suitable for long-term storage. In this work, we study the behavior of PuO2 NPs (particle size ~100 nm) under high ionic strength conditions by reacting it with highly concentrated (up to 5 M) salt solutions. We explore different electrolyte compositions to elucidate the impact of different anions (NO3-, Cl-, ClO4-, SO42-, C2O42-, CO32-) on the stability of PuO2 NP in the acidic and alkaline pH regime. PuO2 NP aggregation and precipitation as function electrolyte concentration is tracked by a combination of liquid scintillation counting, dynamic light scattering for determination of particle size distributions, and zeta potentials as a proxy for particle charge. At acidic pH, electrolytes containing non-coordinating anions, such as NaNO3, NaCl, and NaClO4 mostly stabilize PuO2 NPs over a large electrolyte concentration range, showing only subtle differences in their reactivity. Other electrolyte anions show a more pronounced effect on the PuO2 NP stability: SO42-, binds directly to the particles’ surface, reverses the particle charge, and precipitates the PuO2 NPs efficiently even at intermediate sulfate concentrations (>0.1 M). In contrast, C2O42- is found to lead to high [Pu] in solution, in the milli-molar range, even at mildly acidic pH (~4). Thermodynamic modeling of the dissolved Pu concentrations using PHREEQC is unable to predict the observed [Pu] in the acidic pH regime, supporting the influence of colloids in maintaining elevated [Pu]. It is noteworthy that the current thermodynamic databases do not include constants for colloidal Pu phases and cannot accurately predict many of the high ionic strength solutions relevant to this work. The mechanisms and models responsible for these observations will need further investigation in the future. At high pH values (~12), PuO2 NPs exhibits classical sol-gel chemistry, meaning that upon destabilization of the colloidal sol, for example by addition of concentrated NaOH, highly porous and viscid PuO2 coagulates are formed that consist of a three-dimensional network likely held together by physical interactions. The PuO2 NP coagulate shows no significant reversibility of the aggregation when contacted with concentrated brines; however, PuO2 NPs can be efficiently resuspended in solution by addition of diluted electrolytes, alkaline solutions containing high amounts of carbonate, or simple addition of water. Especially carbonate is shown to stabilize PuO2 NPs in solution at high pH, characterized by stable colloidal suspensions that are resistant against sedimentation during centrifugation. Thermodynamic modeling of the carbonate system was able to predict an increasing dissolved Pu concentration with increasing carbonate concentration. However, the model was profoundly sensitive to the fixed redox potential and does not include any thermodynamic constants for colloidal Pu species.

Neumann, Julia↗

Stability Analysis of Parallel Connected Bidirectional WPT System

This paper presents a stability analysis of parallel-connected bi-directional series-series resonant network wireless power transfer (WPT), optimized for Electric Vehicle (EV) charging and vehicle-to-grid (V2G) applications. The study addresses critical stability challenges in systems integrated with diverse distributed energy resources (DERs), including photovoltaics, fuel cells, wind turbines, energy storage systems, and the AC grid. The stability of such integrated DC grid systems is paramount for ensuring reliable operation, particularly under varying power flow conditions and dynamic interactions between parallel WPT systems. The analysis included system impedance characterization, state-space modeling, and open and closed-loop stability evaluations. The results demonstrated that the integration of a robust control architecture effectively mitigates instability risks and supports scalable, efficient operation. This work underscores the converter's adaptability and its potential for large-scale deployment in wireless EV charging infrastructures and integrated DC grid systems.

Asa, Erdem [ORNL] (ORCID:0000000190884812)↗

Tuning Surface, Phase, and Magnetization of Superparamagnetic Magnetite by Ionic Liquids: Single-Step Microwave-Assisted Synthesis

Achieving colloidal and chemical stability in ferrofluids by surface modification requires multiple steps, including purification, ex situ modification steps, and operation at high temperatures. In this study, a single-step microwave-assisted methodology is developed for iron oxide nanoparticle (IONP) synthesis utilizing a series of imidazolium-based ionic liquids (ILs) with chloride, bis(trifluoromethylsulfonyl)imide, and pyrrolide anions as the reaction media, thus eliminating the use of volatile organics while enabling rapid synthesis at 80 °C as well as in situ surface functionalization. The characterized surface functionality, hydrodynamic particle size, magnetization, and colloidal stability of the IONPs demonstrate a strong dependence on the IL structure, ion coordination strength, reactivity, and hydrophilicity. The IONPs present primarily a magnetite (Fe 3 O 4 ) phase with superparamagnetism with the highest saturation magnetization at 81 and 73 emu/g at 10 and 300 K, respectively. Depending on the IL coating, magnetization and exchange anisotropy decrease by 20 and 2–3 emu/g (at 35 wt % IL), respectively, but still represent the highest magnetization achieved for coated IONPs by a coprecipitation method. Further, the surface-functionalized superparamagnetic magnetite nanoparticles show good dispersibility and colloidal stability in water and dimethyl sulfoxide at 0.1 mg/mL concentration over the examined 3 month period. This study reports on the intermolecular and chemical interactions between the particle surface and the ILs under synthetic conditions as they relate to the magnetic and thermal properties of the resulting IONPs that are well suited for a variety of applications, including separation and catalysis.

36 MATERIALS SCIENCE↗

Predicting resistive wall mode stability in NSTX through balanced random forests and counterfactual explanations

Abstract Recent progress in the disruption event characterization and forecasting framework has shown that machine learning guided by physics theory can be easily implemented as a supporting tool for fast computations of ideal stability properties of spherical tokamak plasmas. In order to extend that idea, a customized random forest (RF) classifier that takes into account imbalances in the training data is hereby employed to predict resistive wall mode (RWM) stability for a set of high beta discharges from the NSTX spherical tokamak. More specifically, with this approach each tree in the forest is trained on samples that are balanced via a user-defined over/under-sampler. The proposed approach outperforms classical cost-sensitive methods for the problem at hand, in particular when used in conjunction with a random under-sampler, while also resulting in a threefold reduction in the training time. In order to further understand the model’s decisions, a diverse set of counterfactual explanations based on determinantal point processes (DPP) is generated and evaluated. Via the use of DPP, the underlying RF model infers that the presence of hypothetical magnetohydrodynamic activity would have prevented the RWM from concurrently going unstable, which is a counterfactual that is indeed expected by prior physics knowledge. Given that this result emerges from the data-driven RF classifier and the use of counterfactuals without hand-crafted embedding of prior physics intuition, it motivates the usage of counterfactuals to simulate real-time control by generating the β N levels that would have kept the RWM stable for a set of unstable discharges.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Phase stability and microstructure of neutron-irradiated substoichiometric yttrium dihydrides

The impact of the neutron-displacement damage on phase stability and microstructure of substoichiometric yttrium dihydrides (YH x , x <2) were investigated to assess their use as solid moderator in high-temperature nuclear reactors. YH x specimens were, thus, subjected to neutron irradiations in the range of 0.1–2 displacements per yttrium atom (dpa-Y) in the temperature range of 536–878°C at the Oak Ridge National Laboratory's (ORNL's) High Flux Isotope Reactor (HFIR). YH x specimens were initially prepared at stoichiometry (H/Y) ratios of 1.69 and 1.83. HFIR-irradiated specimens were characterized by variety of techniques to investigate H retention characteristics including dimensional analysis, optical microscopy, scanning electron microscopy electron back scatter diffraction (EBSD), transmission electron microscopy, thermal desorption spectroscopy (TDS), and high-energy x-ray diffraction (HE-XRD) characterizations. Overall, YH x exhibited notable structural and phase stability under short-term neutron-irradiation, except for the samples with significant silicon carbide (SiC) interaction at high doses and temperatures. Basic dimensional and mass measurements were misleading for accurate assessment of H retention, as confirmed by EBSD phase maps, XRD line profiles, and TDS signals. Thus, it was discussed that a robust H retention metric is needed to assess irradiated hydrides. Further, nanoscale cavities were observed as a result of the neutron irradiation in all samples. Although no clear impact of dose and irradiation temperature was determined, the initial H/Y ratio had an impact on the cavity number density where low H/Y specimens had high-resistance to cavity formation. The Y-vacancy cluster formation at the collision stage of the displacement cascade and their stabilization by H were considered to be the likely underlying mechanisms for the observed cavity microstructure.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Effect of the Molecular Structure of Surface Vanadia on Activity and Regenerability of VO $x$ /In 2 O 3 Catalysts for CO 2 -Assisted Oxidative Dehydrogenation of Propane

Our recent work has reported that higher propylene selectivity and improved stability can be achieved by combining redox-active VO $x$ and basic In 2 O 3 for CO 2 -assisted oxidative dehydrogenation of propane (CO 2 -ODHP). In the present work, we continued to explore the stability and regenerability of V/In catalysts. In particular, our interest lies in identifying the effect of mono- and polyvanadate on catalytic performance and regenerability. A V/In catalyst with an increased proportion of monovanadate was prepared using the Schlenk line under moisture-free conditions (V/In–S), while the fully polymerized vanadate catalyst was prepared through a regular impregnation (V/In) for comparison. The Schlenk-line-prepared catalyst, namely, V/In–S, not only exhibits a 17–30% enhanced propylene yield at high temperatures (500–540 °C) over V/In but also presents improved stability and regenerability with nearly 88% activity recovered after regeneration in O 2 . Detailed characterizations have been performed to reveal the catalyst structure–performance relationship, including chemisorption (NH 3 /CO 2 -temperature-programmed desorption, NH 3 /CO 2 -TPD), H 2 -temperature-programmed reduction (H 2 -TPR), and spectroscopic studies [Raman spectroscopy, UV–vis diffuse reflectance spectroscopy (UV–vis DRS), near-ambient-pressure X-ray photoelectron spectroscopy (NAP-XPS), and high-sensitivity low-energy ion scattering (HS-LEIS)]. Characterization results demonstrate that compared with polyvanadates, monovanadates lead to strengthened interaction with In 2 O 3 and a more stabilized V/In surface and subsurface, as well as improved redox properties of VO $x$ . These advantages give rise to the observed enhancement in activity, stability, and regenerability. In conclusion, these findings advance the understanding of the relationship between the activity/stability and the molecular structure of surface oxide species (vanadia) and the interplay between acid–base interactions and redox properties of mixed metal-oxide catalysts for efficient CO 2 -ODHP.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Spectroscopic Characterization of Mn 1+ Low Oxidation State in Prussian Blue-Based Battery Anodes

Stabilization of ions in exotic oxidation states is beneficial for the development of new materials for green energy technologies. Exotic Mn 1+ was proposed to play a role in the function of sodium-based Prussian blue analogues (PBA) batteries, a highly sought-out technology for industrial energy storage. Here, we report the detailed electronic structure characterization of uncharged and charged sodium-based manganese hexacyanomanganate anodes via Mn K-edge X-ray absorption spectroscopy (XAS), Kβ nonresonant X-ray emission (XES), and resonant inelastic X-ray scattering (RIXS). The latter allowed us to obtain site-selective XANES information about two distinct Mn centers. The obtained spectroscopic data represent the first electronic structure characterization of low-spin Mn 1+ using hard X-ray RIXS and XES and allowed us to confirm its role in anode reduction. In conclusion, our experimental approach can be expanded to analysis of analogues with other 3d transition metals broadening the application of exotic ionic states in materials engineering.

36 MATERIALS SCIENCE↗

Produce ZrH Moderator Material

This reports complete Milestone M2.2.3 Produce zirconium hydride moderator material. In this milestone, we report the successful fabrication of FeCrAl alloys cladded zirconium hydride moderator. Different types of crucible designs were presented, including the basic design with bar cladding material, basic design with tube cladding material, and crucible design with position holding function. Mo and FeCrAl were used as the trial cladding materials. The welding techniques and procedures were reported and discussed. Totally three welding techniques were adopted in the development of moderator cladding, and they are electron beam welding (EBW), laser welding (LW), and gas tungsten arc welding (GTAW). After welding, all cladded crucibles were evaluated with two kinds of leak testing, the helium leak test for minor leakage and the bubble test for major leakage. Due to the concern of the poor neutronics performance, Mo was not ideal for future moderator cladding application. Therefore, detailed characterization of the Mo cladded zirconium hydride was not pursued. Instead, the characterization of FeCrAl cladded zirconium hydride was performed. We discussed two material conditions (i.e., as machined and pre-oxidized conditions) prior to the cladding process, evaluated thermal stability of cladded zirconium hydride moderator through directly measuring hydrogen release, and characterized the zirconium hydride following the thermal desorption measurement. The results showed pre-oxidized FeCrAl is capable of efficiently preventing hydrogen release from the moderator assembly.

36 MATERIALS SCIENCE↗

DNA Crystals as a Template for Patterned Functional Materials

DNA nanotechnology offers a wide toolkit of molecular functionalities and scales, including intricate motifs less than 10 nm and periodic structures exceeding 100 µm. At larger scales, however, there are often significant tradeoffs for DNA structures, namely stability and mechanical strength. This work describes the design, synthesis, and characterization of a functionalized DNA crystal. Using a ligated DNA crystal grants significant freedom for various functional materials to be applied, in this case, semiconducting cadmium sulfide and palladium metal. Properties investigated in this study include stability, mechanical strength, and optoelectronic properties such as photoluminescence (PL) and electric conductivity. Significant changes are observed based on the functional material applied to DNA crystals. The Young's modulus of the crystal varies by about five orders of magnitude when functionalized with palladium. PL and semiconductive behaviors were observed when cadmium sulfide was attached. These crystals represent an expansion of the capabilities of DNA structures at these length scales, and additionally a platform for future studies exchanging the materials or altering the ligation scheme.

CdS↗

Water Interplays during Dysprosium Electrodeposition in Pyrrolidinium Ionic Liquid: Deconvoluting the Pros and Cons for Rare Earth Metallization

The electrochemical production of rare earth metals (REMs) in ionic liquids (ILs) has received much attention as a promising, sustainable and replacement to the molten salt electrolysis. Water additives have been recently suggested as a strategy to overcome the limitations of the ionic liquid process, but without complete assessment of its overall viability for the REMs production. In this regard, a full investigation of water impact on dysprosium (Dy) electrodeposition in pyrrolidinium triflate (BMPyOTf) ionic liquid was carried out. Water introduction was revealed to involve an interplay of implications on the electrodeposition process, including coordination, speciation, reduction pathways, interfacial dynamics, nucleation and metal stability and purity. In highly dry conditions, the reduction occurs at very negative potentials (-3.3V) in a consecutive pathway, resulting in negligible metal electrodeposition (low rate and efficiency) at the electrode surface. Initial water introduction (<30% molar fraction) leads to partitioning of the Dy complex between water and IL coordinated speciation, giving rise to an additional wave at more positive potentials (-2.4V). Probing and quantification of the heterogeneous Dy speciation by spectroscopic analyses enabled the uncovering of the reduction mechanism and accurate evaluation of the mass transport properties. While lowering the reduction thermodynamics, water addition also improved the nucleation, deposition rate and faradaic efficiency. In spite of these benefits, stripping voltammetric analysis also indicated substantial chemical reactivity of the deposited Dy metal with water additives and/or electrolyte components, under extended timescales. Surface characterization of the obtained product confirmed limited Dy metal stability (mostly oxidized/fluorinated) and purity (~60%) in the studied system. Moreover, high water introduction (>30% molar fraction) was shown to trigger a fast hydrogen evolution reaction (HER), downgrading the robustness of system efficiency. We report the overall impact of water additives seems to engender both promoting and mitigating effects on the Dy electrodeposition process, making the case for more innovative strategies to be sought.

36 MATERIALS SCIENCE↗