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NASA NTRS2026

Spacecraft Water Impurity Monitor, a System for Water Quality Analysis on Exploration Missions Beyond Low Earth Orbit

Exploration missions beyond low-earth-orbit (LEO) will require advanced instrumentation to monitor water quality. Traveling beyond LEO means the transfer of water samples to an Earth-based laboratory for detailed analysis is not feasible. Detailed analysis of water composition during exploration is still necessary, because having the capability to determine the specific organic chemical causing a change in total organic carbon (TOC) or the specific metal or ionic species causing a change in conductivity has the potential to inform the crew health and system management decisions. On a new vehicle such as a lunar or Mars surface habitat or a Mars transit vehicle, finding “new” impurities not seen on ISS should be expected. The key is to identify the impurity so the correct action can be taken. On ISS we can measure TOC, conductivity, and other physical properties but do not have the capability for detailed analysis using vehicle instrumentation. This is acceptable because ISS can send samples down to Earth for further analysis and obtain the detailed composition. The Spacecraft Water Impurity Monitor (SWIM) will provide detailed water quality analysis for missions in which sample down mass is not available. SWIM is a system comprising organic and inorganic analysis modules. For organic chemicals, a gas chromatograph mass spectrometer (GCMS) detects and identifies organic impurities. For inorganic species, a capillary electrophoresis capacitively coupled contactless conductivity detection (CE-C4D) system as well as ion specific electrodes detect and identify metal ions and other inorganic salts / acids. The SWIM technology demonstration project has completed a System Requirements Review (SRR) to finalize detection requirements and is currently working to refine vehicle interface requirements for a future technology demonstration. The project also has begun preliminary flight design activities for the core analyzers in the instrument suite.

Water Monitoring↗

NASA NTRS2026

Spacecraft Water Impurity Monitor, a System for Water Quality Analysis on Exploration Missions Beyond Low Earth Orbit

Water Monitoring↗

DOE OSTI2021

Accelerated impurity solver for DMFT and its diagrammatic extensions

Here, we present ComCTQMC, a GPU accelerated quantum impurity solver. It uses the continuous-time quantum Monte Carlo (CTQMC) algorithm wherein the partition function is expanded in terms of the hybridisation function (CT-HYB). ComCTQMC supports both partition and worm-space measurements, and it uses improved estimators and the reduced density matrix to improve observable measurements whenever possible. ComCTQMC efficiently measures all one and two-particle Green's functions, all static observables which commute with the local Hamiltonian, and the occupation of each impurity orbital. ComCTQMC can solve complex-valued impurities with crystal fields that are hybridized to both fermionic and bosonic baths. Most importantly, ComCTQMC utilizes graphical processing units (GPUs), if available, to dramatically accelerate the CTQMC algorithm when the Hilbert space is sufficiently large. We demonstrate acceleration by a factor of over 600 (100) in a simulation of δ-Pu at 600 K with (without) crystal fields. In easier problems, the GPU offers less impressive acceleration or even decelerates the CTQMC. Here we describe the theory, algorithms, and structure used by ComCTQMC in order to achieve this set of features and level of acceleration.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2021

Trace impurity transport in multi-species plasmas with large particle fluxes

A burning fusion plasma has a large inwards flux of fuel and outwards flux of ash. Existing impurity transport theories do not account for a steady-state environment of such large fluxes. In this paper, we extend classical transport theory to account for a background of such fluxes. In a mainly two-ion species magnetized plasma, with oppositely directed density gradients maintained by oppositely directed sources of the two species, trace impurity ions are shown to align with the larger mass ions. This unexpected behavior is derived analytically and simulated numerically using the MITNS (Multiple-Ion Transport Numerical Solver) code. Overall, the result suggests a potential advantage of edge-fueled p-B11 fusion in extracting high-Z impurities, and possible applications in plasma-based separation methods.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2025

Surface Local Impurity Scattering as a Probe for Topological Kondo Insulators

Shortly after the discovery of topological band insulators, topological Kondo insulators (TKIs) is also theoretically predicted. The latter has ignited revival interest in the properties of Kondo insulators. Currently, the feasibility of topological nature in SmB 6 is intensively analyzed by several complementary probes. Here by starting with a minimal-orbital Anderson lattice model, the local electronic structure is explored in a Kondo insulator. It is showed that the two strong topological regimes sandwiching the weak topological regime give rise to a single Dirac cone, which is located near the center or corner of the surface Brillouin zone. It is further found that, when a single impurity is placed on the surface, low-energy resonance states are induced in the weak scattering limit for the strong TKI regimes and the resonance level moves monotonically across the hybridization gap with the strength of impurity scattering potential; while low energy states can only be induced in the unitary scattering limit for the weak TKI regime, where the resonance level moves universally toward the center of the hybridization gap. These impurity-induced low-energy quasiparticles will lead to characteristic signatures in scanning tunneling microscopy/spectroscopy, which has recently found success in probing into exotic properties in heavy fermion systems.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Impurity Control in Catalyst Design: The Role of Sodium in Promoting and Stabilizing Co and Co 2 C for Syngas Conversion

The design of supported heterogeneous catalysts requires a detailed understanding of the structure and chemistry of the active surface. Although the chemical components of the active phase, support material, and process feed are typically considered to be the most important factors governing catalyst structure and performance, many common commercial supports contain trace impurities, which can have profound effects on catalyst properties. In this work, we study silica–supported cobalt–based catalysts, which are widely used in syngas conversion to value–added products. Supported metallic Co is a commercial Fischer–Tropsch catalyst, whereas Co 2 C has shown promise for the direct conversion of syngas to higher oxygenates. This study examines the effects of Na, a commonly detected support impurity and a frequently used promoter, on the structure and reactivity of Co and Co 2 C. We show that trace Na impurities significantly decrease catalyst activity of supported metallic Co, and that high Na concentrations result in Co 2 C formation and a loss in Fischer–Tropsch activity. However, in Co 2 C catalysts, Na plays an important role in stabilizing the Co 2 C phase, but excess Na decreases catalyst activity. We use insitu X–ray absorption spectroscopy to study Co 2 C formation and decomposition in the Na–free catalyst under carburization and reaction conditions. Lastly, the work reveals the importance of carefully controlling alkali metal content, particularly at trace levels, in catalyst design.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

The Impact of Impurities on Alloy Behavior in Supercritical CO 2 at 700 °C

As part of round robin testing, specimens of commercial alloys 316, 120, 625, and 740 were exposed to 20 MPa research grade CO 2 at 700 °C for up to 1500 h. The first set of specimens had higher mass gain likely due to impurities not flushed from the autoclave at startup. After this issue was corrected, an identical set of specimens exhibited lower mass gains for both the Fe- and Ni-based alloys. The differences in reaction products were characterized to understand the effect of impurities under these conditions. As suggested by the mass change, thicker oxides were formed in each case, primarily for the Fe-based alloys. Furthermore, for the Ni-based alloys, the difference was primarily in the transient stage of oxidation with no change in rate constant. Alloy 120 exhibited increased internal attack, and differences in the scale phases formed were characterized to better understand the effect of impurities. Alloy 740 primarily exhibited a greater depth of internal attack in the first run.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Impacts of Lanthanum Impurities on Nickel-Rich Cathode Materials

The widespread use of lithium-ion batteries (LIBs) has led to environmental concerns and exacerbated the scarcity of essential minerals, underscoring the urgent need for effective recycling strategies. Among various recycling methods, the hydrometallurgical process is distinguished by its energy efficiency and minimal environmental impact. Nickel-metal hydride (Ni-MH) batteries are a significant source of nickel sulfate (NiSO 4 ) for hydrometallurgical recycling due to their substantial nickel content. A significant challenge arises from the effective separation of lanthanum (La), which results in at least 20 ppm of La being present in the recycled NiSO 4 . This study explores a critical aspect of the recycling process: the impact of La 3+ impurities, introduced through recycled NiSO 4 , on the performance of the synthesized nickel-rich cathode materials. We conducted a thorough investigation into how La 3+ influences morphology and structural integrity during both the synthesis of precursors and the production of cathode materials. Our findings indicate that La 3+ impurities do not adversely affect the morphology or structural integrity of the cathode precursors relative to virgin materials. However, higher concentrations of La 3+ reduce the discharge capacity with enhanced cycle stability by minimizing cation mixing between lithium (Li + ) and nickel (Ni 2+ ) ions within the cathode. Furthermore, this stability is crucial for extending battery life. Therefore, controlling the concentration of La 3+ impurities is essential for optimizing the electrochemical performance of recycled cathode materials.

Corrosion↗

DOE OSTI2020

Investigation of impurity driven corrosion behavior in molten 2LiF-BeF 2 salt

A 1000 -h corrosion experiment of 316H stainless steel at 700 °C investigated the role of metal fluoride impurities CrF 2 and FeF 2 in LiF-BeF 2 (66-34 mole %) (FLiBe) salt. Inductively coupled plasma-optical emission spectroscopy (ICP-OES) demonstrated the ability to measure changes in the concentration of these fluorides in FLiBe salt. Cyclic voltammetry (CV) showed the potential for real-time quantitative concentration measurement of corrosion products in the molten salt. Materials characterization revealed that both impurity species influence the dissolution of Cr from the alloy. The collective results from these analysis methods advance the understanding of the influence impurities have on materials corrosion.

2LiF-BeF2↗

DOE OSTI2020

High Flux Helium Irradiation of Dispersion-Strengthened Tungsten Alloys and Effects of Heavy Metal Impurity Layer Deposition

Tungsten has been chosen as the plasma-facing material (PFM) for the divertor region in ITER and also a candidate PFM for future plasma-burning nuclear fusion reactors. During fusion device operation, PFMs will be exposed to low-energy He irradiation at high temperatures, resulting in sub-surface bubbles and surface morphology changes such as pores and fuzz. Carbide dispersion-strengthened W materials may enhance the ductility of W, but their behavior under high flux He irradiation remains unclear. In this work, the response of dispersion-strengthened tungsten materials to high flux, low energy He irradiation at high temperature is examined. Tungsten alloyed with 1, 5, or 10 wt. % tantalum carbide or titanium carbide exposed to these conditions result in surface pores, coral-like feature growth and sub-surface helium bubbles. Reactor-relevant helium irradiation (5 x 10 26 m -2 fluence) combined with high powered laser pulses to simulate off-normal reactor events does not significantly alter the surface morphology, as the surface nanostructures appear stable and cracks are only observed on a localized region of one sample. However, specimens show the development of an impurity layer on the surface, likely impurity deposition from the sample holder during irradiation, resulting in a mixed material layer on the surface. Helium bubbles exist in this impurity layer, and obscure conclusions about helium interactions with the carbide dispersoids. Nonetheless, it is clear that the dispersoid microstructure limits He bubble formation and subsequent surface nanostructuring, attributed to the dispersoid composition.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Possible impacts of Mo chemical banding and second phase impurities on the irradiation behavior of monolithic U-10Mo fuels

This study investigated the microstructural behavior of both full-size and mini-size monolithic U-10Mo fuel plates irradiated to high burnup with a focus on the evolution of the second phase impurities in monolithic U-Mo using scanning electron microscopy (SEM), energy dispersive spectroscopy (EDS), and wavelength dispersive spectroscopy (WDS). Key indicators of possible mechanical and thermal compromise include cracks, large fission gas porosity, and interconnection of fission gas pores. For the fission densities evaluated in this work (3.5 × 10 21 fissions/cm 3 -5.1 × 10 21 fissions/cm 3 ), fine porosity can develop along the UC phase boundary; however, the size of the fission gas pores is no more than those observed in the U-Mo fuel phase. Further, other inclusions such as Si-rich second-phase impurities found in the as-fabricated microstructure were difficult to resolve post-irradiation because they can become overshadowed by porosity development in the fuel phase. Additionally, the presence of a Fe-rich sublayer formed in the Zr diffusion layer during fabrication remained enriched in the Zr layer in the irradiated U-10Mo microstructures near the U-Mo/Zr interface; however, based on the burnup assessed in this study the identified impurities did not appear to contribute to notable microstructural degradation.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2024

Glow Discharge Boronization and Real-Time Boronization Using an Impurity Powder Dropper in LHD

In the Large Helical Device (LHD), boronization is utilized for wall conditioning, employing two distinct methods: glow discharge using diborane gas and the injection of boron powder into the plasma via an impurity powder dropper (IPD). Glow discharge boronization is conducted after maintenance when the vacuum vessel is exposed to air and just before the start of an experimental campaign. In contrast, real-time boronization using the IPD is performed during discharges. The distribution of boron on plasma-facing components was assessed through long-term material probes in the case of glow discharge and through numerical simulations for the IPD method. Results indicated non-uniform boron distributions in both cases. The impact of these boronization techniques on impurity levels and the lifetime of their effects were also examined. Both methods effectively reduced oxygen and iron in the plasma, with the iron impurities originating from the first wall. For glow discharge boronization, the reduction in oxygen levels persisted until the end of the experimental campaign, whereas the reduction in iron levels only lasted a few days. In the case of boron injection during long pulse discharges exceeding 200 s, the suppression of oxygen and iron was observed. The effect on iron quickly diminished within several seconds after the injection ended, whereas the effect on oxygen lasted more than 100 s. The difference in the lifetimes of the boronization effects is further discussed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2021

Impurity transport studies at the HSX stellarator using active and passive CVI spectroscopy

The transport of carbon impurities has been studied in the helically symmetric stellarator experiment (HSX) using active and passive charge exchange recombination spectroscopy (CHERS). For the analysis of the CHERS signals, the STRAHL impurity transport code has been re-written in the python programming language and optimized for the application in stellarators. In addition, neutral hydrogen densities both along the NBI line of sight as well as for the background plasma have been calculated using the FIDASIM code. By using the basinhopping algorithm to minimize the difference between experimental and predicted active and passive signals, significant levels of impurity diffusion are observed. In this work, comparisons with neoclassical calculations from DKES/PENTA show that the inferred levels exceed the neoclassical transport by about a factor of four in the core and more than 100 times towards the plasma edge, thus indicating a high level of anomalous transport. This observation is in agreement with experimental heat diffusivites determined from a power balance analysis which exhibits strong anomalous transport as well.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2026

Fully generalized, turbulent trace impurity transport with Gkeyll and Flan in the DIII-D far-SOL

The Monte Carlo trace impurity turbulent transport code Flan is introduced for the first time. Flan follows impurities in a turbulent background plasma from Gkeyll using the Lorentz force to resolve the full particle gyro orbit. Collisions are handled using the Nanbu collision algorithm (Nanbu 1997 Phys. Rev. E 55 4642–52), and ionization/recombination is handled via ADAS coupling. The far-SOL of a generic DIII-D L-mode is simulated with and without the collision model to show how collisions affect radial tungsten transport. Anomalous diffusion coefficient (D r ) and pinch velocity (v p ) profiles are extracted from fits to the results. With collisions, D r and v p are between 0–1.0 m 2 s −1 and −100–100 m s −1 , respectively. Without collisions, D r and v p are between 0–0.3 m 2 s −1 and −50–50 m s −1 , respectively. Exponential fits to the radial W density profiles and experimental data from W deposition along a collector probe are in good agreement, demonstrating Flan as a useful interpretive modeling tool. Additional simulations show that impurity transport away from the wall increases with atomic number, though it is not clear why. Flan has the potential to better interpret existing data and improve reactor scale predictions of core contamination because the underlying physics model is very general and does not rely on arbitrary user-defined transport coefficients.

DIII-D↗

DOE OSTI2023

Magnetic island formation and rotation braking induced by low-Z impurity penetration in an EAST plasma

Abstract Recent observations of the successive formations of the 4 / 1 , 3 / 1 , and 2 / 1 magnetic islands as well as the subsequent braking of the 2 / 1 mode during a low- Z impurity penetration process in EAST experiments are well reproduced in our 3 D resistive MHD simulations. The enhanced parallel current perturbation induced by impurity radiation predominately contributes to the tearing mode growth, and the 2 / 1 island rotation is mainly damped by the impurity accumulation as results of the influence from high n modes.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2023

Quantitative comparison of impurity transport in turbulence reduced and enhanced scenarios at Wendelstein 7-X

We assess the turbulent particle transport being responsible for the limitation of the confinement and, thus, the overall performance of the neoclassically optimized stellarator Wendelstein 7-X. The radial particle transport is experimentally inferred from the evaluation of impurity injection into turbulence reduced and enhanced plasma scenarios revealing a completely different confinement behavior. The impact of the density gradient on the turbulent ion transport is theoretically estimated using large-scale non-linear gyro-kinetic simulations enabling, for the first time in Wendelstein 7-X, a quantitative comparison to the experimentally assessed impurity transport properties. We demonstrate that impurity transport in most of the Wendelstein 7-X discharges, up to now impossible to cover only with neoclassical estimations, is dominated by turbulence and can be modelled via gyro-kinetic simulations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2024

Gyrokinetic prediction of core tungsten peaking in a WEST plasma with nitrogen impurities

Tungsten peaking is predicted in the core of a WEST plasma with total-f gyrokinetic simulations, including both collisional and turbulent transport. This prediction is validated with a synthetic diagnostic of the bolometry. Although nitrogen impurities are shown to reduce the neoclassical peaking of tungsten on-axis, the overall tungsten peaking increases when nitrogen impurities are present, as they reduce the turbulence screening off-axis. This finding is important for the plasma current ramp-up phase of ITER, where light impurities seeding will be desirable to achieve low temperatures at the plasma-facing components and reduce tungsten sputtering. It provides further argument for applying early ECRH heating to maintain margins on the core power balance. The neoclassical peaking factor is cross-verified between XGC and FACIT. The heat flux at separatrix and the heat load width are modeled by XGC and compared to WEST data.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2022

Parameterization of electron attachment rate constants for impurities in LArTPC detectors

The ability of free electrons to drift long distances at high velocities in pure liquid argon under an applied electric field has been exploited for the past forty years to implement detectors with increasingly larger volumes for high energy physics research. The attachment of free electrons to impurities in the LAr is an important limit on the free instrumented volume of these extremely large detectors, and impurity concentrations as small as 100 ppt can reduce their resolution and efficiency. In this paper, we summarize the electron attachment rate constants as a function of the applied electric field, for common impurities in LArTPCs, obtained from data in the literature. Here, we further provide analytical functions to parameterize the data, which are useful to compare with new measurements, to model and analyze the performance of existing detectors, and to predict the performance of new detectors.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗