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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Early-stage dynamics of chloride ion–pumping rhodopsin revealed by a femtosecond X-ray laser

Chloride ion–pumping rhodopsin (ClR) in some marine bacteria utilizes light energy to actively transport Cl – into cells. How the ClR initiates the transport is elusive. Here, we show the dynamics of ion transport observed with time-resolved serial femtosecond (fs) crystallography using the Linac Coherent Light Source. X-ray pulses captured structural changes in ClR upon flash illumination with a 550 nm fs-pumping laser. High-resolution structures for five time points (dark to 100 ps after flashing) reveal complex and coordinated dynamics comprising retinal isomerization, water molecule rearrangement, and conformational changes of various residues. Combining data from time-resolved spectroscopy experiments and molecular dynamics simulations, this study reveals that the chloride ion close to the Schiff base undergoes a dissociation–diffusion process upon light-triggered retinal isomerization.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Design Optimization of a Criticality Experiment for the Molten Chloride Reactor Experiment Facility

Neutronics simulations of Molten Chloride Fast Reactors have quantifiable biases that arise from nuclear data, modeling choices, or numerical methods. The multiphysics nature of molten salt reactors makes it challenging to disentangle neutronics modeling biases from biases originating from other physical phenomena. In comparison to a mock-up reactor, criticality experiments can specifically assess the neutronics modeling bias while limiting multiphysics effects. The criticality experiment must be neutronically representative of the full-scale reactor to be valuable. Here, in this paper, we describe the design of a criticality experiment to validate only the neutronics of TerraPower’s Molten Chloride Reactor Experiment (MCRE) and its criticality safety upset scenarios. The proposed experiment uses different chlorine-containing materials to maximize its similarity to the MCRE. The design process uses a constrained Bayesian optimization algorithm to investigate different objective functions that use covariance information for 35 Cl nuclear data. The experiments could reduce the nuclear data–induced uncertainty in k eff of the MCRE from 2161 to 886 pcm. They would also increase the upper subcritical limit of the MCRE criticality safety upset scenario from 0.94101 to 0.94476 when using the WHISPER analysis framework.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Editors’ Choice—Natural Convection Boundary Layer Thickness at Elevated Chloride Concentrations and Temperatures and the Effects on a Galvanic Couple

The natural convection boundary layer ( δ n c ) and its influence on cathodic current in a galvanic couple under varying electrolytes as a function of concentration (1 − 5.3 M NaCl) and temperature (25 °C−45 °C) were understood. Polarization scans were obtained under quiescent conditions and at defined boundary layer thicknesses using a rotating disk electrode on platinum and stainless steel 304L (SS304L); these were combined to determine δ n c . With increasing chloride concentration and temperature, δ n c decreased. Increased mass transport (Sherwood number) results in a decrease in δ n c , providing a means to predict this important boundary. Using Finite Element Modeling, the cathodic current was calculated for an aluminum alloy/SS304L galvanic couple as a function of water layer ( WL ) thickness and cathode length. Electrolyte domains were delineated, describing (i) dominance of ohmic resistance over mass transport under thin WL , (ii) the transition from thin film to bulk conditions at δ n c , and (iii) dominance of mass transport under thick WL . With increasing chloride concentration, cathodic current decreased due to decreases in mass transport. With increasing temperature, increased cathodic current was related to increases in mass transport and solution conductivity. This study has implications for sample sizing and corrosion prediction under changing environments.

25 ENERGY STORAGE↗
DOE OSTI2024

Electrochemical Control for Corrosion in Molten Chlorides During CSP Plant Operation

The Liquid Pathway of the Concentrating Solar Power Generation 3 (CSP Gen3) program proposed low-cost molten chloride salt for energy storage. However, online corrosion control was identified as a remining major risk of the Liquid Pathway approach. This project addressed that risk. Electrochemical solutions for corrosion mitigation during CSP plant operation were investigated and their feasibility and scalability were evaluated. The leading cause of corrosion in molten chloride salt systems was identified as corrosive impurities that form within the salt upon exposure to trace amounts of air and moisture. Leveraging electrochemistry, reduction/oxidation reactions can be employed to remove these corrosive impurities. In Phase 1 of this project, a bench-scale batch electrochemical reactor was designed, fabricated, and used to assess the kinetics and thermodynamics of electrochemical salt purification. In Phase 2, a laboratory-scale flow reactor was designed, fabricated, and used to assess the efficacy of the electrochemical method under flowing conditions. Results show that under proposed operating conditions for the Liquid Pathway Gen3 Pilot Plant, the electrochemical method is significantly more effective at removing impurities than alternative chemical and thermal methods, and that the electrochemical method produces less harmful byproducts. A key advance made in the course of this project was the development of a 2-electrode method for electrochemical purification that is more scalable than previously developed 3 electrode methods. This novel method is based on Magnesium (Mg) electrowinning. A provisional patent based on this invention has been submitted (USPTO Application No. 63/480,355). Additional key advances made during this project include assessment of the effect of dissimilar alloys on corrosion, kinetic and thermodynamic evaluation of thermolysis reactions of impurities within the molten salt, characterization of byproducts of purification reactions, and generation of IP focused on isolating value-added products using molten salt-based electrochemistry that could be deployed to valorize the process (USPTO Application No. 63/478,806). Ultimately, this project represented a step toward feasibility of Liquid Pathway Gen3 CSP. The method developed under this project could significantly reduce capital expenses and operating costs and increase plant profitability by enabling use of less expensive alloys, decreasing maintenance, and increasing plant longevity. Key focus areas for follow-on work have been identified as 1) evaluation of the efficacy of the electrochemical method under turbulent conditions in a larger flow system, such as the FASTR loop, 2) development of methods for removal of purification byproducts, 3) modeling pilot and industrial scale performance of electrochemical salt purification during plant operation and 4) further assessment of the effect of impurities on salt vapor phase.

14 SOLAR ENERGY↗
DOE OSTI2022

Assessing the interfacial corrosion mechanism of Inconel 617 in chloride molten salt corrosion using multi-modal advanced characterization techniques

The United States Department of Energy (DOE) has committed to expanding the domestic clean energy portfolio in response to the rising challenges of energy security in the wake of climate change. Accordingly, the construction of a series of Generation IV reactor technologies are being demonstrated, including sodium-cooled, small modular, and molten chloride fast reactors (MCFRs). To date, there are no fully qualified structural materials for constructing MCFRs. A number of commercial structural alloys have been considered for the construction of MCFRs, including alloys from the Inconel and Hastelloy series. Informed qualification of structural materials for the construction of MCFRs in the future can only be ensured by expanding the current fundamental knowledgebase of information pertaining to material performance under environmental stressors relevant to operation of the reactor, including corrosion susceptibility. The purpose of this investigation is to illustrate how a correlative multi-modal electron microscopy characterization approach, including the novel application of focused-ion beam 3D reconstruction capabilities, can elucidate the corrosion mechanism of a candidate structural material Inconel 617 for MCFR in NaCl-MgCl 2 eutectic salt at 700°C for 1,000 h. Evidence of intergranular corrosion, Ni and Fe dealloying, and Cr-O enrichment along the grain boundary, which most likely corresponds to Cr 2 O 3 , is a phenomenon that has been documented in other Ni-based superalloys exposed to chloride molten salt systems. Additional corrosion products, including the formation of insoluble MgAl 2 O 4 , within the porous network produced by the salt attack is a novel observation. In addition, Mo 3 Si 5 and τ 2 precipitates are detected in the alloy bulk and are dissolved by the salt. Furthermore, the lack of detection of design γ' precipitates in Inconel 617 after 1,000 h could indicate that the molten salt corrosion mechanism has indirectly induced a phase transformation of Al 2 TiNi (τ 2 ) and Ni 3 (Al,Ti) (γ’) phase. This investigation provides a comprehensive understanding of molten salt corrosion mechanisms in a complex material system such as a commercial structural alloy for applications in MCFRs.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Nanoindentation Investigation of Chloride-Induced Stress Corrosion Crack Propagation in an Austenitic Stainless Steel Weld

Transgranular chloride-induced stress corrosion cracking (TGCISCC) is a mounting concern for the safety and longevity of arc welds on austenitic stainless steel (AuSS) nuclear waste storage canisters. Recent studies have shown the key role of crystallography in the susceptibility and propagation of TGCISCC in SS weldments. Given that crystallography underlies mechanical heterogeneities, the mechanical-crystallographic relationship during TGCISCC growth must be understood. In this study, welded SS 304L coupons are loaded in four-point bend fixtures and then boiled in magnesium chloride to initiate TGCISCC. Nanoindentation mapping is paired with scanning electron microscopy (SEM) electron backscatter diffraction (EBSD) to understand the correlation between grain orientation, grain boundaries, and hardening from TGCISCC propagation. The nanoindentation hardness of individual grains is found to not be a controlling factor for TGCISCC propagation. However, intragranular hardness is generally highest immediately around the crack due to localized strain hardening at the crack tip. This work shows that nanoindentation techniques can be useful in understanding CISCC behaviors when paired with electron microscopy.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Inhibition of the proton-activated chloride channel PAC by PIP 2

Proton-activated chloride (PAC) channel is a ubiquitously expressed pH-sensing ion channel, encoded by PACC1 (TMEM206). PAC regulates endosomal acidification and macropinosome shrinkage by releasing chloride from the organelle lumens. It is also found at the cell surface, where it is activated under pathological conditions related to acidosis and contributes to acid-induced cell death. However, the pharmacology of the PAC channel is poorly understood. Here, we report that phosphatidylinositol (4,5)-bisphosphate (PIP 2 ) potently inhibits PAC channel activity. We solved the cryo-electron microscopy structure of PAC with PIP 2 at pH 4.0 and identified its putative binding site, which, surprisingly, locates on the extracellular side of the transmembrane domain (TMD). While the overall conformation resembles the previously resolved PAC structure in the desensitized state, the TMD undergoes remodeling upon PIP 2 -binding. Structural and electrophysiological analyses suggest that PIP 2 inhibits the PAC channel by stabilizing the channel in a desensitized-like conformation. Our findings identify PIP 2 as a new pharmacological tool for the PAC channel and lay the foundation for future drug discovery targeting this channel.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Application of an Empirical Density Law via Python for Aqueous Plutonium Chloride Systems in MCNP6

Current aqueous plutonium processing models for criticality safety often contain significant bias due to material modeling assumptions. These solutions include plutonium chloride solutions, which are modeled as fictitious plutonium metal-water mixtures because little is known about the actual density of the solution. Furthermore, there is no current predictive capability for modeling plutonium metal-water mixtures that is approved for use at Los Alamos National Laboratory (LANL). Recent density measurements for aqueous plutonium chloride systems (PuCl 3 -HCl-H 2 O) now allow for the development and application of a more realistic density law. This work develops a Python-based density law for this ternary solution using an empirical method. This code can be used in conjunction with an MCNP6 input to determine the density and composition of a solution based upon user inputs of plutonium concentration, hydrochloric acid concentration, and temperature. The tool allows users to input plutonium and acid content of a solution in terms of molality, molarity, or concentration, and predicts density within the current data range within 1.4% of experimental data. Current preliminary MCNP6 calculations utilizing this tool have demonstrated a minimum decrease in system reactivity of 5% in comparison to the current modeling conventions. Thus, this tool enables more accurate criticality safety operational limits by better crediting chorine content while still maintaining necessary conservatism.

Density Law↗
DOE OSTI2025

Validation Testing for Molten Chloride Reactor Experiment Equipment Removal and Disposal Techniques

The Molten Chloride Reactor Experiment (MCRE) will be the first reactor featuring a fast-spectrum molten chloride circulating nuclear fuel system in the world. Planning for equipment removal and disposal (ERD) of MCRE has identified several technology gaps due to the unique environment of this nuclear experiment. Some of the gaps arise from the application of existing disassembly and/or sizing methods to novel material forms or in novel configurations. Others arise from unknown material behavior. This paper summarizes proposed test plans for ERD validation experiments to address these complicated or unknown equipment removal procedures. At the Waste Management Symposia in 2024, the Idaho National Laboratory (INL) MCRE ERD team presented the challenges associated with hosting multiple nuclear experiments in series with only brief transition periods between systems. Such difficulties include higher dose rates, the presence of radioisotopes infrequently encountered in reactor decommissioning and radioactive waste management, lack of intrinsic remote-operations infrastructure in the test bed, space constraints in the test bed, and contamination minimization requirements. To address these challenges, remote or semi-remote technologies are planned to be implemented in a non-hot cell environment with limited space availability. The team also discussed how a systems engineering approach is being used for conceptual development and design of equipment removal systems to address these challenges. For example, to reduce constraints for the removal of more difficult components, non-activated, noncontaminated elements are planned to be taken out first where possible. Still, there are complexities associated with the remaining components. In this work, the operational framework for MCRE ERD was reviewed for technical gaps and open questions, and test plans were drafted to address these areas. The tests plans were written for the following categories: vision systems, pipe cutting, drill/grout/filler, flush salt, and miscellaneous, with the miscellaneous group consisting of tests like techniques for removing bearings and reflector bricks. The test plans explore material, infrastructure, and staffing requirements needed for test execution. The test plans additionally focus on the evaluation of success. Determining the outcome of a test is imperative - as these explorative actions have the potential to rearrange or re-scope planned ERD activities. Success criteria identified thus far include required tool output, required area(s), debris production and mitigation, and repeatability. Test plans are an essential aspect of the systems engineering approach to MCRE ERD. They are used as the beginning steps in defining use cases for the ERD system. Performance of the validation tests is expected to begin in the summer of 2025 and will take approximately 9 to 12 months to complete. Execution of these plans will be expedited by specifying test needs ahead of time, facilitating efficient interactions with any subcontractors tasked with running the requested tests. Evaluating the outcomes of these tests will inform MCRE ERD procedures and timing and will also identify additional technical constraints for the MCRE ERD System. This upfront process optimization effort will help the project save time and resources at the end of the experiment.

21 - SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLAN↗
DOE OSTI2025

Implementing Environmental Considerations to Molten Chloride Reactor Experiment Equipment Removal and Disposal Plan

The Molten Chloride Reactor Experiment (MCRE) will be the first operational advanced nuclear experiment to utilize molten chloride salt mixed with fissile material as both a fuel and coolant source. The MCRE experiment will investigate the instillation, operation, and removal of small fast molten salt reactors and will involve unique requirements for Equipment Removal and Disposal (ERD).

21 - SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLAN↗
DOE OSTI2023

Influence of Methylammonium Chloride on Wide-Bandgap Halide Perovskites Films for Solar Cells

Wide-bandgap perovskites are of paramount importance as the photoactive layer of the top cell in high-efficiency tandem solar cells. Comparably high Br contents are required to widen the perovskite bandgap. However, the increase in Br content causes heterogeneous halide distribution and photoinstability. Here, in this study, the positive effect of the additive methylammonium chloride (MACl) on the optical and electronic properties of Br-rich perovskite, deposited using N-methyl-2-pyrrolidone (NMP) as co-solvent and the gas quenching method, is investigated. Simultaneous in situ grazing-incidence wide-angle X-ray scattering and photoluminescence spectroscopy are used to track the evolution of the structural and optoelectronic properties of the perovskites with different amounts of Br and MACl during the spin-coating and thermal annealing steps. The formation mechanism is elucidated in the presence of MACl. It is observed that chloride ions inhibit the intermediate phases, favoring the formation of a perovskite phase with higher crystallinity. Nano X-ray fluorescence mapping recognizes Br-richer and poorer nanometric domains, whose average sizes reduce for samples with MACl. In conclusion, it is demonstrated that adding MACl affects the formation of wide-bandgap perovskites via destabilization of the intermediate phases and acts on the homogenization of the halide distribution, leading to improved solar cell performances.

14 SOLAR ENERGY↗
DOE OSTI2023

Turn‐on Circularly Polarized Luminescence in Chiral Indium Chlorides by 5s 2 Metal Centers

Abstract Introducing chirality into the metal‐halide hybrids has enabled many emerging properties including chiroptical activity, spin‐dependent transport, and ferroelectricity. However, most of the chiral metal‐halide hybrids to date are non‐emissive, and the underlying mechanism remains elusive. Here, we show a new strategy to turn on the circularly polarized luminescence (CPL) in chiral metal‐halide hybrids. We demonstrate that alloying Sb 3+ into chiral indium‐chloride hybrids dramatically increases the photoluminescence quantum yield in two new series of chiral indium‐antimony chlorides. These materials exhibit strong CPL signals with tunable energy and a high dissymmetry factor up to 1.5×10 −2 . Mechanistic studies reveal that the emission originates from the self‐trapped excitons centered in 5s 2 Sb 3+ . Moreover, near‐ultraviolet pumped white light is demonstrated with a polarization up to 6.0 %. Our work demonstrates new strategies towards highly luminescent chiral metal‐halide hybrids.

Wang, Zhiyu↗
DOE OSTI2022

Turn-on Circularly Polarized Luminescence in Chiral Indium Chlorides by 5s 2 Metal Centers

Introducing chirality into the metal-halide hybrids has enabled many emerging properties including chiroptical activity, spin-dependent transport, and ferroelectricity. However, most of the chiral metal-halide hybrids to date are non-emissive, and the underlying mechanism remains elusive. Here, in this study, we show a new strategy to turn on the circularly polarized luminescence (CPL) in chiral metal-halide hybrids. We demonstrate that alloying Sb 3+ into chiral indium-chloride hybrids dramatically increases the photoluminescence quantum yield in two new series of chiral indium-antimony chlorides. These materials exhibit strong CPL signals with tunable energy and a high dissymmetry factor up to 1.5×10 -2 . Mechanistic studies reveal that the emission originates from the self-trapped excitons centered in 5s 2 Sb 3+ . Moreover, near-ultraviolet pumped white light is demonstrated with a polarization up to 6.0 %. Our work demonstrates new strategies towards highly luminescent chiral metal-halide hybrids.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Antiferromagnetic Ordering in A One‐Dimensional Organic Copper Chloride Hybrid Insulator

Abstract Low dimensional (LD) organic metal halide hybrids (OMHHs) have recently emerged as new generation functional materials with exceptional structural and property tunability. Despite the remarkable advances in the development of LD OMHHs, optical properties have been the major functionality extensively investigated for most of LD OMHHs developed to date, while other properties, such as magnetic and electronic properties, remain significantly under‐explored. Here, we report for the first time the characterization of the magnetic and electronic properties of a 1D OMHH, organic‐copper (II) chloride hybrid (C 8 H 22 N 2 )Cu 2 Cl 6 . Owing to the antiferromagnetic coupling between Cu atoms through chloride bridges in 1D [Cu 2 Cl 6 2− ] ∞ chains, (C 8 H 22 N 2 )Cu 2 Cl 6 is found to exhibit antiferromagnetic ordering with a Néel temperature of 24 K. The two‐terminal (2T) electrical measurement on a (C 8 H 22 N 2 )Cu 2 Cl 6 single crystal reveals its insulating nature. This work shows the potential of LD OMHHs as a highly tunable quantum material platform for spintronics.

Islam, Md Sazedul↗
DOE OSTI2021

Chloride facilitates Mn(III) formation during photoassembly of the Photosystem II oxygen-evolving complex

The Mn 4 Ca oxygen-evolving complex (OEC) in Photosystem II (PSII) is assembled in situ from free Mn 2+ , Ca 2+ , and water. In an early light-driven step, Mn 2+ in a protein high-affinity site is oxidized to Mn 3+ . Using dual-mode electron paramagnetic resonance spectroscopy, we observed that Mn 3+ accumulation increases as chloride concentration increases in spinach PSII membranes depleted of all extrinsic subunits. At physiologically relevant pH values, this effect requires the presence of calcium. Here, when combined with pH studies, we conclude that the first Mn 2+ oxidation event in OEC assembly requires a deprotonation that is facilitated by chloride.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Chloride Molten Salt Electrolysis Enables Integrated and Energy-Efficient Process for NdFeB Magnet Fabrication

Rare-earth elements (REEs) have been identified by NATO, the USDOE, and USGS as critical materials, i.e., materials which have significant demand yet pose supply-chain risks. Many of the existing processes for separations, metallization, and final parts production used across the REE supply chain involve energy intensive steps. For example, neodymium (Nd or NdPr) is produced using oxyfluoride electrolysis of Nd 2 O 3 , which requires hydrofluoric acid to produce a key electrolyte component (NdF 3 ) and generates undesired perfluorocarbon (PFC) gases. Such challenges make securing a resilient supply chain for NdFeB permanent magnets in countries like the United States prohibitively difficult. Here, we propose a chloride-based MSE process that circumvents these challenges, delivering high-purity NdPr from a (NdPr)Cl 3 feed from upstream REE separations. This eliminates environmentally-damaging steps of oxalate or carbonate precipitation and calcination, and enables superior production rates due to greater solubility of (NdPr)Cl 3 in chloride melts compared to Nd 2 O 3 . We show that CMSE generates high-purity NdPr (99.4 wt.%) while being energy-efficient (~ 6 kWh/kg-Nd). NdPr from CMSE was used to fabricate a NdFeB magnet with an excellent maximum energy product (> 40 MGOe), comparable to commercially available NdFeB magnets. This establishes CMSE as a leading approach for integrated, energy-efficient NdFeB magnet production.

Materials science↗
DOE OSTI2025

Computational and experimental analysis of structural and Thermophysical properties of LiX-KX (X = chloride, iodide, or bromide) molten salts

Molten salts containing lithium (Li) and potassium (K) halides, including chlorides (Cl), bromides (Br), and iodides (I), are pivotal in advanced technological applications including nuclear reactor technologies, thermal batteries, and industrial pyrochemical processes. Despite their significance, the availability of the temperature-dependent structural and thermophysical properties of these molten salts remain scarce. Here, this study addresses this knowledge gap by predicting and measuring the key properties such as coordination number, radial distribution function, density, heat capacity, and volumetric thermal expansion of molten LiI-KI, LiBr-KBr and LiCl-KCl eutectic mixtures. Utilizing ab initio molecular dynamics (AIMD) simulations, we predict these properties of LiX-KX (X=Br,I, Cl) across various temperatures, with chlorides as a benchmark. Experimental measurements using Archimedes methods and Differential Scanning Calorimetry validate the densities and heat capacities of these molten salts. Our comprehensive analysis of the structural and thermophysical properties provides critical insights into the behavior of these molten salts at various temperatures, enhancing the understanding necessary for their application in advanced technologies.

36 - MATERIALS SCIENCE↗
DOE OSTI2026

In-situ observation of calcium chloride hexahydrate phase separation via neutron imaging

Inorganic salt hydrate offers a low-cost thermal energy storage solution with high energy density, but phase separation during thermal cycling poses a significant challenge, leading to irreversible performance degradation. In this research, neutron radiography was used to investigate phase separation in calcium chloride hexahydrate (CaCl₂·6H₂O, CCH) during thermal cycling to track its gradual accumulation into calcium chloride tetrahydrate (CaCl₂·4H₂O, CC4). Through in-situ visualization, phase separation and CC4 sedimentation were observed to occur during the cooling phase between 301.40 K and 304.80 K. CC4 accumulated linearly to 7.99 wt% after 10 thermal cycles. Crystallization and multi-cycle conversion models were developed to validate neutron imaging results of CC4 formation. The predicted CC4 content after 10 thermal cycles closely aligned with experimental observations. Neutron imaging offers a novel approach to investigate salt hydrate phase change materials (PCMs). It enables in-situ visualization of sub-hydrate (CC4) formation from original hydrate (CCH) in metastable phase change range (between 301.40 ± 0.66 K and 304.80 ± 0.60 K). Thereby, it provides a new insight of understanding the basis of phase separation mechanism and paves the way for future research of improving PCM thermal cycling performance.

Li, Yucen [The University of Tennessee, Knoxville]↗