Spin-Lattice Coupling Across the Magnetic Quantum-Phase Transition in Copper-Containing Coordination Polymers
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99 GENERAL AND MISCELLANEOUS↗
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Challenges in Continuous In-Field Critical Current Testing of High-Temperature Superconducting Tapes: Thermal and Mechanical Perspectives
High-temperature superconductors (HTS) are essential for ultra-high-field applications requiring exceptional current-carrying capacity under extreme conditions. However, systematic characterization of critical current in long-length conductors remains challenging due to complex thermal, electromag netic, and mechanical interactions during continuous testing. This study reports the development of a continuous in-field magnetization testing system for position-dependent critical current measurement in HTS tapes at 20 K under 7.5 T fields applied normal to the tape plane, enabling identification of performance-limiting regions that could compromise magnet stability. Here, the system addresses two fundamental challenges inherent to cryogenic reel to-reel testing. First, thermal management requires continuous cooling of a moving conductor to 20 K, achieved through liquid nitrogen precooling combined with a 100 W@20 K Gifford McMahon cryocooler. Second, screening currents in high fields generate Lorentz forces that induce twisting, bowing, and potential delamination. To mitigate these risks, we propose mechanical reinforcement and active current density suppression strategies. Numerical simulations using the stream function formulation reveal four primary failure modes: frictional heating at guide interfaces, unstable equilibria causing deformation, transverse current-induced stresses at guide transitions, and unsupported forces in vertical spans. Our mitigation strategies include PTFE coated guides to minimize friction, spring-loaded stabilization mechanisms to maintain tape alignment, controlled pre-heating using the liquid nitrogen thermal jacket to suppress critical current at stress points, and optimized guide positioning to minimize force accumulation. The experimental system is nearing completion, with testing planned to commence within two months. Preliminary validation at 65 K under 0.5 T demonstrates strong correlation between simulation-predicted mechanical instabilities and observed critical current variations during conductor tran sitions through the measurement region. These findings establish a robust foundation for quality assurance protocols essential to next-generation superconducting magnet applications.
Chen, Siwei [Princeton Plasma Physics Laboratory (↗
Traffic Prediction for Merging Coordination Control in Mixed Traffic Scenarios
Connected and autonomous vehicles (CAVs) have the potential to bring in safety, mobility, and energy benefits to transportation. The control decisions of CAVs are usually determined for a look-ahead horizon based on previewed traffic information. This requires an effective prediction of future traffic conditions and its integration with the CAV control framework. However, the short-term traffic prediction using information from connectivity is a challenging research topic, especially for mixed traffic scenarios. This work focuses on the development of a traffic prediction framework for a merging coordination controller. The previously developed merging controller coordinates the merging sequence and travel speed of CAVs to maximize the energy efficiency and overall mobility. In mixed traffic scenarios, the controller receives information regarding the position of all the vehicles traveling inside a control zone and controls the desired speed of all CAVs. The controller has no control on the human-driven vehicles. The merging controller does not have direct information or an explicit prediction on the behaviors of human-driven vehicles. Aiming to improve the performance of the merging controller in various mixed traffic conditions, a traffic prediction algorithm is developed and evaluated in this work. The performance of this traffic prediction algorithm is investigated for various penetration rates of connectivity for a single-lane secondary road merging to a single-lane primary road. The results show that compared to a constant speed assumption of human-driven vehicles, the proposed traffic prediction algorithm is able to reduce the prediction error of the arrival time of human-driven vehicles at the merging zone by more than 50%.
Shao, Yunli↗
Fiberboard Properties and Degradation Rates for Storage of 9975 Shipping Package in KAC (2020 Status Report)
Savannah River Site (SRS) stores plutonium materials within model 9975 shipping packages in the K-Area Complex (KAC). The 9975 shipping package consists of a 35 gallon stainless steel drum, Celotex fiberboard insulation, lead shield, and primary and secondary containment vessels. The 9975 shipping package design, performance, and analysis for safe transport of radioactive material are described in the Safety Analysis Report for Packaging (SARP). Celotex fiberboard provides three safety functions: thermal insulation to limit internal temperature during a fire, criticality control, and resistance to package crushing. The fiberboard material must retain its dimensions and density within certain ranges to provide the required impact resistance, criticality control, and fire resistance. The SRS Surveillance Program monitors material performance to establish a basis for service life and ensures the continued integrity of 9975 packages. Fiberboard samples, taken from multiple fiberboard assemblies fabricated from cane and softwood fiberboard, have been conditioning in elevated temperature environments since 2005. The samples are periodically examined to monitor thermal, mechanical, and physical properties, and assess degradation trends. Fiberboard properties of interest that are evaluated to demonstrate acceptable long-term performance include dimensional stability, density, compressive strength, thermal conductivity, and specific heat capacity. Duplicate samples from multiple package sources have been tested to identify the range of variability in fiberboard properties and degradation rates. Baseline and long-term testing of fiberboard material properties have been reported previously; reference 6 summarized experimental results of cane and softwood fiberboard through May 2019 and presented degradation models for the measured properties. This report presents the cumulative data collected through June 2020 and the corresponding updated aging models.
11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
Active High Assurance Authentication Protocol (AHAAP)
The AHAAP Maturation Project involves maturation and evaluation of a patented zero-trust tamper-resistant high-assurance session-less dynamic and active device authentication protocol that simultaneously authenticates identity and provides integrity verification in a single step, substantially reducing the risk of cyberattack, and eliminating the need for costly and complex conventional communication security systems requirements (i.e., cryptography, Public Key Infrastructure (PKI), and key management). These cybersecurity attributes of the technology must be preserved when applying the technology to different cybersecurity solutions, including Command & Control (C&C), Over-the-Air (OTA) update, Common Access Card (CAC), and distributed energy resource (DER) implementations, among others. The technology research objective is to test and verify that the cybersecurity attributes of the technology are not degraded in different cybersecurity applications. The primary technology development objective is to build minimum viable products to demonstrate the technology addresses today’s cybersecurity threats so that prospective investors, strategic partners, regulatory agencies, and commercial customers can interact with and assess the protection assured by the technology. The AHAAP Maturation Project goal is to develop, test, and validate one or more AHAAP implementations. The AHAAP Maturation Project tasks are: (i) engineer AHAAP implementation software, (ii) build a functional prototype that implements the AHAAP software for demonstration, testing, analysis, and evaluation purposes, and (iii) generate a report detailing the results of the AHAAP C&C software and hardware implementation. The final project deliverables are: (i) AHAAP software implementation and prototype, (ii) a report from Sandia National Laboratories detailing the results of the AHAAP implementations.
97 MATHEMATICS AND COMPUTING↗
Controlled Pyrolysis: A Robust Scalable Composite Recycling Technology
The reinforced composites industry is facing significant challenges in handling the scrap composite material from automobile manufacturing, the wind turbine industry, and others. The fibers in the material, whether they be carbon, glass, or other materials have commercial value if they can be recovered successfully. Successfully means the fibers are clean with no sizing or other binders and have adequate strength and physical properties that would allow them to be economically reprocessed into valuable product. The composites recycling project was an industry-collaborative effort to develop a composite recycling technology using controlled pyrolysis. Through the recycling of scrap and end-of-life (EOL) cured composite materials, this pilot study was intended to create a business case by realizing a cost-effective means for recycling EOL and production scrap composite materials, ultimately reducing the volume of composite materials destined for landfill. The project was led by the Institute for Advanced Composites Manufacturing Innovation (IACMI), the American Composites Manufacturers Association (ACMA), Oak Ridge National Laboratory (ORNL), Continental Structural Plastics (CSP) a Teijin Group Company, CHZ Technologies, and A. Schulman with support from Owens Corning, John Deere, General Electric (GE), Ashland LLC, and Plastics Europe (CEFIC). The team studied and tested CHZ Technologies’ controlled pyrolysis system, known as the Thermolyzer TM , which operates on a scalable basis to convert organic polymer materials into a clean synthesis gas and char containing the recoverable carbon and glass fiber reinforcement. The recoverable energy contained in the input polymers creates the synthesis gas that can be used to provide heat to the Thermolyzer TM primary reactor in a sustainable manner. That is, once the Thermolyzer TM is started with a small amount of external natural gas, the synthesis gas that is created from the polymers will continue to operate the burners so long as feedstock is supplied. The reinforcing fiber materials remaining in the solid phase char were separated and cleaned for re-use in other polymer systems based on the retained properties of the fibers. The study created reports (attached in the appendix) on the Mass and Energy Balances, syngas analytics, VOC assessment, yield analysis and other analytics necessary for a Techno-Economic Analysis (TEA) to quantify the economic impact of the recovery and sustainable re-use of the carbon and glass fibers. The process consisted of 4 steps: Selection of 4 samples of cured composite waste materials from project partners interested in materials recycling and recovering the reinforcing fibers for best case re-use. The materials included glass fiber (GF) polyester/vinyl ester automotive SMC from CSP, GF epoxy balsa/PVC foam wind blades from GE, carbon fiber (CF) epoxy wind blade laminated spar caps from GE, and GF/CF epoxy hybrid assembly from John Deere. Processing the waste composite samples into 1-2” shreds. Packaging the shredded composites into bulk sacks on international shipping pallets for shipment to KUG in Forst (Lausitz), Germany. Pyrolysis of the shredded composites under controlled conditions designed for each polymer system. Collecting samples of the gas and char for analysis. Shipping the char containing the CF/GF back to the US for the next steps of testing the fibers and developing protocols for sustainable re-use of the fibers in composite applications.
36 MATERIALS SCIENCE↗
Circadian immunometabolic states impart a temporal response to SARS-CoV-2 spike proteins in mammalian macrophages
Circadian rhythms, the 24-hour cycles that tune organismal physiology to the daily rhythms of light and dark, optimally organize cellular processes such as metabolism and mitochondrial function. In mammals, macrophage functions are regulated by these 24-hour circadian rhythms such that the immunometabolic response is coordinated across the day, consolidating macrophage physiology into temporally distinct phases to time the cellular immune response. However, while it is known that there are time-of-day specific responses to stress in a macrophage, little has been done to determine if circadian regulation coordinates the response of a macrophage to real-world pathogens. Importantly, key proteins in the response to viral infection have been found to be under circadian control, and time of day of application is known to affect the efficacy of vaccinations, including in the case of the COVID-19 virus. Therefore, to investigate if the circadian regulation of macrophage physiology imparted a time-of-day response to viral exposure, we exposed primary mouse and human macrophages to the SARS-CoV-1 and CoV-2 spike proteins at different times over the circadian day. To establish a time-of-day effect, we performed a multi-omics analysis and in vitro tissue culture assays examining macrophage responses over circadian time. We found that, conserved across the species, the timing of spike protein exposure dictated two distinct temporal responses which were characterized by hallmarks of immunometabolic suppression and modest inflammatory activation. However, these responses were primarily influenced by central metabolic and mitochondrial changes and not by classical immune activation.
Circadian Biology↗
Numerical simulation of a methane-oxygen rotating detonation rocket engine
Not provided.
Energy & Fuels↗
Fracture Intensity Impacts on Reaction Front Propagation and Mineral Weathering in Three‐Dimensional Fractured Media
Abstract Studying reaction front propagation in heterogeneous natural settings is challenging, but numerical simulations can provide insight into the varying spatial and temporal scales of reaction front propagation. Here, the impact of increasing fracture intensity on mineral dissolution rates, and the extent of reaction front propagation is investigated using reactive transport simulations in upscaled discrete fracture network domains with varied fracture intensity. Domain‐averaged dissolution rates vary less than 0.5 log units regardless of the fracture intensity, but the spatial distribution of reactions is controlled by the location and number of dead‐end fractures and the number of connected flowpaths through the domain. Higher fracture intensities lead to more weathering in the domain because of more available mineral for water‐rock interactions. We find that reaction fronts propagate through the primary flowpaths in the first 10,000 years of the simulation for a 10‐m length domain, then propagate into secondary flowpaths and dead‐end fractures between 10,000 and 100,000 years, and finally into the matrix over timescales of hundreds of thousands of years. The domain‐averaged reaction rates decrease through time corresponding to a transition from dissolution in advection‐dominated, fast‐flowing pathways, to dissolution in transport‐limited zones of disconnected fractures and matrix. Matrix dissolution, or dissolution under transport‐limited conditions, is the dominant process at late times in these simulations. The results of these simulations recreate the observed paradox found in nature where highly fractured hillslopes tend to be more weathered but have slower weathering rates, while hillslopes with fewer fractures, are less weathered but have higher dissolution rates.
58 GEOSCIENCES↗
Gridtrust: Electricity Grid Root-of-Trust Decentralized Supply Chain Cyber-Security (Final Scientific/Technical Report)
GridTrust represents a departure from reliance on a single organization or a single person to multiple organizations and therefore multiple people across organizational structures. The motivating idea behind involving multiple organizations is the increase in security due to human factors. More specifically, the requirement that distinct people in different organizations sign off on a change or an update makes a cyberattack much less likely due to the inherent requirement that both organizations be penetrated and fooled. GridTrust focuses on the software update process as the primary exemplar for the research and development work. A novel hardware-based technology referred to as a Physical Unclonable Function (PUF) provides a microchip Root-of-Trust (RoT), i.e., a starting point for verifying that the hardware being communicated with is the hardware the control center believes the hardware to be. As a result, staff at power grid control centers can ensure the accurate and reliable identification of hardware devices from the outset. The GridTrust protocol introduces two key innovations, as detailed in this report. Firstly, the utilization of a PUF as a root-of-trust in the initial phase of a software or firmware update. Secondly, the application of multiple cryptographic signatures from two or more organizations to the update binary. These signatures are verified before implementing the update on a power grid device in the field. In terms of GridTrust hardware design, this report outlines two main components. The first is the GridTrust Native Device, integrating PUF technology intrinsically into the hardware device itself. The second is the GridTrust Interfacing Device, which incorporates PUF technology and multiple cryptographic signatures. These signatures are cross-checked within a separate hardware positioned between the power grid control center and the legacy power grid device, functioning as an intermediary. While the GridTrust Interfacing Device offers the advantage of being applicable to existing power grid equipment, it may have reduced security if the intermediary component is targeted. On the other hand, the GridTrust Native Device boasts increased security due to protocol integration within a unified form factor. The effectiveness of GridTrust technology has been extensively demonstrated, with multiple external red-team attackers unable to breach GridTrust's security measures. This was observed both in controlled laboratory settings during Phase 1 of the project and in real-world conditions within a City of Marietta substation during Phase 2 of the project.
24 POWER TRANSMISSION AND DISTRIBUTION↗
Inspection Tools for Hanford Tanks and Waste Transport Systems - 20444
Recent integrity issues in the double-shell tanks (DST) at Hanford have motivated the need for developing innovative tools that can provide information regarding the health of the tanks. These issues include the primary linear failure of AY-102 and recent concerns of thinning in the DST secondary liners. Other concerns include erosion or corrosion on transfer lines and processing pipes. In recent years, Florida International University (FIU) has supported DOE-EM by developing tools that can assist in understanding the health of tanks and waste transport system at Hanford. More specifically, FIU has developed a miniature rover that can be deployed through small risers and gain access to refractory slots in the Hanford DSTs. It traverses through the slots on the primary liner upside down via magnets to avoid debris in the slots. Recent modifications include a spring loaded magnetic arm that allows the unit to traverse over large weld seams but does not reduce the overall functionality of the system. The system has also incorporated a control capsule that will sit within the annulus of the tank and improves on issues related to signal and voltage loss over long tether lines. Lastly, the unit is also being augmented with a second module that will include a means to prep the tank surface and obtain a thickness measurement using a dual element ultrasonic sensor. FIU has also developed a 6-inch peristaltic pipe crawler that operates similar to the previous pipe crawlers developed at FIU. This crawler is a marsupial type crawler that will navigate through the 6-inch drain lines, and deploy a small rover at the entrance of the drain slots. This rover will also traverse upside down on the secondary liner and provide information regarding the health of the liner. An initial prototype for the crawler unit has been developed, assembled and tested. The system is pneumatic and consists of three modules - two grippers and one extender. The validation tests are conducted in a mockup of the drain lines and demonstrate the system's ability to navigate through long pipe lengths and elbows. In this paper, a general overview of each of the aforementioned systems is presented along with results from testing and demonstrations that shows the applicability of each system. (authors)
12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
Distribution of nickel(II) ions adsorbed at the muscovite mica (001)-water interface determined by in-situ resonant anomalous X-ray reflectivity
Mineral-water interfaces mediate adsorption, ion exchange, and secondary mineral formation that control element mobility in natural and engineered systems. Reliable prediction and control of these processes require a fundamental understanding of the interfacial structure that links adsorbed ion speciation to macroscopic sorption capacity and strength. Here, we determine atomic-scale changes in hydration and distribution of Ni(II) at the muscovite mica (001)-water interface using in situ high-resolution X-ray reflectivity (XR) and resonant anomalous X-ray reflectivity (RAXR) at 1 mM NiCl2 and pH 5.7. XR reveals reorganization of the primary hydration structure relative to that in deionized water: the water layer adsorbed in the cavity sites at a height of ~1.3 Å disappears, while distinct solution layers emerge at ~2.3, ~4.1, and ~5.6 Å above the basal oxygen plane. RAXR resolves three interfacial Ni(II) species: a dominant outer-sphere complex at 3.65 Å (~80% of the total coverage), a minor inner-sphere complex at 0.75 Å, and a low-coverage, more distant outer-sphere species at 5.63 Å. These three adsorbed Ni(II) species account for a total Ni(II) coverage of 0.54 ± 0.02 ion per unit cell area that compensates for the surface charge. These results highlight the role of interfacial hydration in controlling the speciation and stability of adsorbate cations on the negatively charged mica surface, providing quantitative insight into predicting the geochemical behavior of divalent metal cations in the aqueous environments.
Lee, Sang Soo↗
Electrochemical Characterization of Molten Salt Chemistry During Atmospheric Ingressions
This report describes the salt chemistry and sedimentation studies that were completed in FY23 as part of the Pyrochemical Fuel Cycles – ANL project. The primary objective of these activities was to employ electrochemical methods in order to quantify and gain insights into the reaction mechanisms associated with the interaction of O2 and moisture impurities with the molten chloride salts used for the pyrochemical processing of nuclear materials. If not monitored and controlled, the ingression of these atmospheric impurities can lead to changes in the salt redox conditions and initiate the formation of oxide particles, potentially resulting in operational and safeguards challenges. By elucidating the mechanisms underlying the formation of oxide particles, we can effectively monitor the conditions of the salt and design systems to mitigate the influence of atmospheric O2 and H2O. To achieve these goals, we designed a test system that allowed for precisely controlled gas ingressions into the molten salt vessel. This system included on-line monitoring provided by electrochemical probes that enable near real-time measurements of the salt conditions throughout the course of the experiment. Using this system, we systematically varied experimental conditions, including O2/Ar flow rates and O2 concentrations, to comprehensively understand their impact on solid particle formation. We also used a particle size and shape analyzer to characterize the particles that were generated. Tests in FY23 concentrated on the formation of CeO2 particles, but we also prepared a separate apparatus targeting UO2 particles for use in FY24. We additionally conducted extensive modeling activities in support of this work. This included multiphysics simulations of the gas ingressions along with the development of a machine learning workflow to enable accelerated molecular dynamics modeling of the molten salt chemistry of LiCl-KCl-UCl3. The combination of experimental and modeling tools has allowed us to begin to get a more complete understanding of the reactions that occur when atmospheric ingressions occur in pyroprocessing systems.
Guo, Jicheng↗
STATISTICAL ANALYSIS OF IN-SERVICE ULTRASONIC INSPECTION DATA OF WASTE TANKS AT THE SAVANNAH RIVER Site-25021
Liquid radioactive waste has been stored in large, underground carbon steel tanks of 4.92-million-liter capacity at the United States Department of Energy's Savannah River Site (SRS) in Aiken, South Carolina since the 1950s. The In-service inspection of the Savannah River Site High Level Waste tanks will be reviewed as well as Ultrasonic testing (UT) for detecting for general wall thinning, pitting and interface attack through accessible regions of the tanks. In-service inspection [1] of the Savannah River Site (SRS) High Level Waste (HLW) tanks is an essential element of a comprehensive structural integrity program. Inspection confirmed the effectiveness of chemistry and temperature controls used to preclude localized and general corrosion of the tanks. Ultrasonic testing is used to detect general wall thinning, pitting and interface attack, as well as vertically oriented cracks through inspection of a 21.59 cm (8.5-in.) wide strip extending over the accessible height of the primary tank wall.
Harris, Stephen P.↗
Scale-up study of enhancing algal growth through bioaugmentation with the indole-3-acetic acid producing bacteria Azospirillum brasilense
Algae-based wastewater treatment technologies can recover nutrients while generating algal biomass with diverse application potentials. While numerous bacteria have demonstrated the ability to enhance algal growth through symbiotic relationships in laboratory settings, scaling this benefit to larger applications remains challenging due to complex wastewater conditions and microbe-algae dynamics. This study explores the effectiveness of bioaugmentation with Azospirillum brasilense, a plant growth-promoting bacterium known for producing the phytohormone indole-3-acetic acid (IAA), in boosting algal productivity within an Algaewheel wastewater treatment system. Through a series of experiments conducted at lab-, pilot-, and full-scale levels, we evaluated the impact of bioaugmentation on algal growth and developed a bioaugmentation strategy for an Algaewheel system. The results indicate that a biweekly dosing, achieving a final bioaugmenting cell density of 0.2–4 × 10 9 cells/L, effectively doubles the biomass productivity in a residential subdivision wastewater treatment plant in Northern Illinois. The bacterial production of IAA was the primary mechanism driving this enhancement, as demonstrated by the similar growth and yield improvements observed with chemically supplemented IAA and bioaugmentation across all experimental scales. High-throughput sequencing of 18S rRNA genes revealed that the algal community in the bioaugmented tank exhibited more stable biodiversity than the control. Additionally, bioaugmentation improved nutrient removal efficiency during winter, highlighting its potential to enhance the overall performance and sustainability of algae-based wastewater systems. The developed bioaugmentation and chemical treatment methods offer further operational solutions for managing yield, optimizing biochemical profiles, and enhancing biofuel production potential.
Algae-bacterial symbiotic relationship↗
Nuclear—thermal energy storage configurations for industrial combined heat and power supply—conceptual and thermodynamic study with high temperature gas-cooled reactor
Nuclear systems are promising candidates for delivering resilient heat and power for future energy security and independence. Traditionally, nuclear plants have been used for baseload electricity production and cogeneration of heat has seen relatively limited application utilizing typically only small portion of a reactor's thermal output. This paradigm may shift due to the increasing penetration of intermittent renewables and need for resource flexibility, various decarbonization efforts aimed at both electricity and heat demands, along with the perspective of small modular nuclear reactor applications, which can be sized based on local industrial needs. Here, this study provides a comprehensive guide for the nuclear and industrial sectors, emphasizing controllability in the combined heat and power configuration options for high temperature gas-cooled reactor and process steam supply. It investigates the integration of thermal energy storage to improve nuclear energy's responsiveness to varying industrial demands. The study emphasizes placing thermal energy storage between the nuclear primary loop and steam cycle to achieve greater efficiency and flexibility in power and heat output, surpassing traditional combined heat and power systems and avoiding efficiency losses seen in other thermal energy storage integration approaches.
combined heat and power (CHP)↗
Hyporheic‐Zone Processes and Stream Oxygen Dynamics: Insights From a Multiscale Reactive Transport Model
Aquatic ecosystem metabolism encapsulates the daily fixation (gross primary production, GPP d ) and mineralization (ecosystem respiration, ER d ) of organic carbon. In fluvial systems, these are commonly estimated by inverse solutions to field observations using a model that describes oxygen concentrations varying in the water column in response to metabolic fluxes and air‐water gas exchange controlled by a rate coefficient (K 600 ). The most common conceptual model is the single‐station metabolism (SSM) model. The simplicity and flexibility of this conceptualization make it attractive; however, it implicitly assumes that all the processes that consume oxygen in fluvial systems can be lumped into a bulk estimate of respiration with poorly understood consequences for estimates of GPP d , ER d , and K 600 . Here, we focus on the implications of using SSM conceptualization when estimating metabolic fluxes from oxygen dynamics in channels where hyporheic exchange occurs. We use a new multiscale numerical model for reactive transport in streams that represents hyporheic exchange and streambed heterotrophic respiration. Nondimensionalization of this model reveals dimensionless groups that collectively control oxygen dynamics. Numerical experiments offer a mechanistic understanding of the impacts of hyporheic exchange on diel oxygen dynamics revealing that potential biases arise from neglecting mass transfer limitations. Specifically, we found that hyporheic exchange significantly affects diel oxygen dynamics, even for nonreactive streambed sediments. Moreover, while the SSM performs well in many situations, we find conditions where significant bias is produced by hyporheic exchange, even when oxygen data are well‐fitted. These situations pose a major challenge in the interpretation of metabolism assessment estimates.
Gomez‐Velez, Jesus D. [Oak Ridge National Laborato↗
Light-induced electron spin qubit coherences in the purple bacteria reaction center protein
Photosynthetic reaction center proteins (RCs) provide ideal model systems for studying quantum entanglement between multiple spins, a quantum mechanical phenomenon wherein the properties of the entangled particles become inherently correlated. Following light-generated sequential electron transfer, RCs generate spin-correlated radical pairs (SCRPs), also referred to as entangled spin qubit (radical) pairs (SQPs). Understanding and controlling coherence mechanisms in SCRP/SQPs is important for realizing practical uses of electron spin qubits in quantum sensing applications. The bacterial RC (bRC) provides an experimental system for exploring quantum effects in the SCRP P 865 + Q A − , where P 865 , a special pair of bacteriochlorophylls, is the primary donor, and Q A is the primary quinone acceptor. In this study, we focus on understanding how local molecular environments and isotopic substitution, particularly deuteration, influence spin coherence times (T M ). Using high-frequency electron paramagnetic resonance (EPR) spectroscopy, we observed that the local environment surrounding P 865 and Q A plays a significant role in determining T M . Our findings show that while deuteration led to a modest increase in T M , particularly at low temperatures, but the effect was substantially smaller than predicted by classical nuclear spin diffusion alone. This result is in contrast to our previous study of the photosystem I (PSI) RC, where no increase in T M was observed upon deuteration. Theoretical modeling identified several methyl groups at key distances from the spin centers of both bRC and PSI, and methyl group tunneling at low temperatures has been previously suggested as a mechanism for enhanced spin decoherence. Additionally, our study revealed a strong dependence of spin coherence on the orientation of the external magnetic field, highlighting the influence of the protein microenvironment on spin dynamics. In conclusion, these results offer new insights for optimizing coherence times in quantum system design for quantum information science and sensing applications.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗