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DOE OSTI2021

Improved Constraints on Primordial Gravitational Waves using Planck , WMAP, and BICEP/ Keck Observations through the 2018 Observing Season

Here, we present results from an analysis of all data taken by the BICEP2, Keck Array, and BICEP3 CMB polarization experiments up to and including the 2018 observing season. We add additional Keck Array observations at 220 GHz and BICEP3 observations at 95 GHz to the previous 95/150/220 GHz dataset. The Q/U maps now reach depths of 2.8, 2.8, and 8.8 μK CMB arcmin at 95,150, and 220 GHz, respectively, over an effective area of ≈ 600 square degrees at 95 GHz and ≈ 400 square degrees at 150 and 220 GHz. The 220 GHz maps now achieve a signal-to-noise ratio on polarized dust emission exceeding that of Planck at 353 GHz. We take auto- and cross-spectra between these maps and publicly available WMAP and Planck maps at frequencies from 23 to 353 GHz and evaluate the joint likelihood of the spectra versus a multicomponent model of lensed ΛCDM + r + dust + synchrotron + noise . The foreground model has seven parameters, and no longer requires a prior on the frequency spectral index of the dust emission taken from measurements on other regions of the sky. This model is an adequate description of the data at the current noise levels. The likelihood analysis yields the constraint r 0.05 < 0.036 at 95% confidence. Running maximum likelihood search on simulations we obtain unbiased results and find that σ(r) = 0.009 . These are the strongest constraints to date on primordial gravitational waves.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2021

Projected sensitivity of the LUX-ZEPLIN experiment to the two-neutrino and neutrinoless double $\beta$ decays of $^{134}$Xe

The projected sensitivity of the LUX-ZEPLIN (LZ) experiment to two-neutrino and neutrinoless double beta decay of 134 Xe is presented. LZ is a 10-tonne xenon time projection chamber optimized for the detection of dark matter particles, that is expected to start operating in 2021 at Sanford Underground Research Facility, USA. Its large mass of natural xenon provides an exceptional opportunity to search for the double beta decay of 134 Xe, for which xenon detectors enriched in 136 Xe are less effective. For the two-neutrino decay mode, LZ is predicted to exclude values of the half-life up to 1.7 x 10 24 years at 90% confidence level (CL), and has a three-sigma observation potential of 8.7 x 10 23 years, approaching the predictions of nuclear models. For the neutrinoless decay mode LZ, is projected to exclude values of the half-life up to 7.3 x 10 24 years at 90% CL.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2025

Elucidating grain boundary energy minimization mechanisms in textured Ca-doped alumina with inclination-dependent Monte Carlo Potts simulations

The grain growth behavior of textured Ca-doped alumina is compared to Monte Carlo Potts (MCP) simulations to investigate the effect of anisotropic grain boundary (GB) properties on local boundary migration. Experimentally, the growth of textured Ca-doped alumina results in highly elongated grains. The relative GB energy distribution is measured using the thermal groove method before and after heat treating at 1600°C, finding that high energy GBs are eliminated during grain growth. No significant difference in the GB energy distributions is found between the long and short axes of the elongated grains, suggesting that anisotropic mobility may be responsible for the grain shape. However, MCP simulations with anisotropic mobility as a function of plane inclination do not result in grains with distinct morphologies, regardless of the degree of anisotropy introduced. The final grain shape after grain growth of textured Ca-doped alumina resembles that of the MCP simulations using an anisotropic GB energy as a cosine function of plane inclination. Several energy functions are tested and only those that mathematically impose a torque (second derivative of energy with respect to the plane inclination angle) result in elongated grains. Although area reduction is the dominant energy minimization mechanism, these results suggest that local GB migration is affected by anisotropic GB energy and torque and alternative mechanisms like GB replacement and reorientation.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Characterization of Spent Purolite A530E Resin with Implications for Long-Term Radioactive Contaminant Removal

Direct removal of pertechnetate anion (TcO4-) from the subsurface contaminated plumes at legacy nuclear weapons production sites, is effective remediation strategy to prevent their spread to adjacent aquifers but is also challenging because TcO4- is a trace component of the contaminated groundwater typically containing large access of other anionic constituents, such nitrate, sulfate, chloride and others. It can be achieved through ion exchange treatment using Purolite A530E resin which to date however has only been evaluated under laboratory conditions and many questions regarding its long-term operational performance remain. To address this need, here we report comprehensive characterization of the spent Purolite A530E resin which processed over 5.38x109 L of contaminated groundwater and successfully removed about 3.78 Ci of Tc-99 during four years of operation at the 200 West Pump & Treat facility at the US DOE Hanford site. This Tc-99 loading constitutes however only about 0.034% of the theoretical capacity of the resin which retained significant amounts of sulfate. Among other radioactive contaminants, small quantities of U-238, Co-60, and I-129 were retained by the resin. The total loading of iodine (combined 1-127 and I-129) on the spent resin exceeded that of Tc-99. To elucidate the mechanism of iodine retention, ion exchange behavior of iodide and iodate was investigated. Purolite A530E resin exhibited highly efficient uptake of iodide and only moderate affinity for iodate in accord with their Gibbs energy of hydration. Sorption isotherms for both anions obeyed Freundlich model.

Levitskaia, Tatiana G.↗

DOE OSTI2024

Efficient Modeling of Floating Wind Arrays Including Current Loads and Seabed Bathymetry: Preprint

Capabilities for modeling the effects of seabed bathymetry and current drag loads on a floating wind farm are now available in an open-source model for quasi-static analysis. In this model, mooring lines and dynamic cables are represented by a quasistatic solver that can quickly represent complex mooring/cabling arrangements and arrays of floating bodies. To account for seabed bathymetry, we expand the model to include a surface mesh that captures changes in water depth over a rectangular grid. We formulate modifications to the catenary equations that capture a mooring line's profile and tensions when contacting a slope seabed. To account for current drag loads on mooring lines and dynamic cables, we formulate a novel technique that rotates the reference frame so that the vector sum of the the weight and the current force are used in the catenary equations, while accounting for the seabed orientation. To complete the system, current drag loads on floating substructures are handled by inclusion of strip-theory drag calculations. These new capabilities are verified by comparing with results from the established offshore dynamics models MoorDyn and OrcaFlex in equivalent steady-state scenarios. The results show very good agreement for both sloped seabeds and current loads. With computation times of the quasi-static model typically under one second, the model additions are a useful capability toward rapidly evaluating a floating wind array's response to environmental loads under realistic site conditions.

bathymetry↗

DOE OSTI2024

Efficient Modeling of Floating Wind Arrays Including Current Loads and Seabed Bathymetry

Capabilities for modeling the effects of seabed bathymetry and current drag loads on a floating wind farm are now available in an open-source model for quasi-static analysis. In this model, mooring lines and dynamic cables are represented by a quasi-static solver that can quickly represent complex mooring/cabling arrangements and arrays of floating bodies. To account for seabed bathymetry, we expand the model to include a surface mesh that captures changes in water depth over a rectangular grid. We formulate modifications to the catenary equations that capture a mooring line's profile and tensions when contacting a slope seabed. To account for current drag loads on mooring lines and dynamic cables, we formulate a novel technique that rotates the reference frame so that the vector sum of the the weight and the current force are used in the catenary equations, while accounting for the seabed orientation. To complete the system, current drag loads on floating substructures are handled by inclusion of strip-theory drag calculations. These new capabilities are verified by comparing with results from the established offshore dynamics models MoorDyn and OrcaFlex in equivalent steady-state scenarios. The results show very good agreement for both sloped seabeds and current loads. With computation times of the quasi-static model typically under one second, the model additions are a useful capability toward rapidly evaluating a floating wind array's response to environmental loads under realistic site conditions.

bathymetry↗

DOE OSTI2021

Nanocomposites Based on Coil-Comb Diblock Copolymers

The polymer chain architecture is an important factor determining the phase behavior of nanoparticle (NP) assembly in polymer matrices. Block copolymers (BCPs) containing a random copolymer (RCP) block present a convenient variation on traditional BCPs to tune the interaction parameters between the polymer blocks and the nanofillers as well as to evaluate the effect of the chain architecture on the NP arrangements within BCP microdomains. Here, we synthesized BCPs with a coil polystyrene (PS) block and a comb RCP block through reversible addition-fragmentation chain transfer polymerization. The RCP block consists of methyl- and lauryl acrylates, the latter of which confers a long-chain alkyl moiety to favorably interact with alkyl-passivated NPs. BCPs showing lamellar, cylindrical, and mixed morphologies were obtained by varying the volume fractions of the RCP block (f RCP ). In comparison to coil-coil BCP, the coil-comb BCPs show highly asymmetric phase behavior with respect to fRCP, where lamellar morphologies were observed at fRCP from 0.31 to 0.51. NPs in the size of 4-5 nm were successfully incorporated in the RCP block of the BCPs with periodicities of 30-60 nm. An order-to-order phase transition from lamellae to PS cylinders was observed after the addition of only 1-2 vol % 5 nm NPs into the BCP with a periodicity of 25 nm and f RCP of 0.51. Self-consistent field theory-density functional theory simulations qualitatively described the observed morphologies and phase transitions in the nanocomposites. Here, the current study presents a platform to fabricate nanocomposites with NP assemblies in coil-comb BCPs that contain a random copolymer block and provides insight into how polymer chain architectures can affect the phase behavior of BCPs and nanocomposites.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Computationally restoring the potency of a clinical antibody against Omicron

The COVID-19 pandemic underscored the promise of monoclonal antibody-based prophylactic and therapeutic drugs and revealed how quickly viral escape can curtail effective options. When the SARS-CoV-2 Omicron variant emerged in 2021, many antibody drug products lost potency, including Evusheld and its constituent, cilgavimab. Cilgavimab, like its progenitor COV2-2130, is a class 3 antibody that is compatible with other antibodies in combination4 and is challenging to replace with existing approaches. Rapidly modifying such high-value antibodies to restore efficacy against emerging variants is a compelling mitigation strategy. We sought to redesign and renew the efficacy of COV2-2130 against Omicron BA.1 and BA.1.1 strains while maintaining efficacy against the dominant Delta variant. Here we show that our computationally redesigned antibody, 2130-1-0114-112, achieves this objective, simultaneously increases neutralization potency against Delta and subsequent variants of concern, and provides protection in vivo against the strains tested: WA1/2020, BA.1.1 and BA.5. Deep mutational scanning of tens of thousands of pseudovirus variants reveals that 2130-1-0114-112 improves broad potency without increasing escape liabilities. Our results suggest that computational approaches can optimize an antibody to target multiple escape variants, while simultaneously enriching potency. Our computational approach does not require experimental iterations or pre-existing binding data, thus enabling rapid response strategies to address escape variants or lessen escape vulnerabilities.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2021

Projected sensitivities of the LUX-ZEPLIN experiment to new physics via low-energy electron recoils

LUX-ZEPLIN is a dark matter detector expected to obtain world-leading sensitivity to weakly-interacting massive particles interacting via nuclear recoils with a ∼7-tonne xenon target mass. This paper presents sensitivity projections to several low-energy signals of the complementary electron recoil signal type: 1) an effective neutrino magnetic moment, and 2) an effective neutrino millicharge, both for 𝑝⁢𝑝-chain solar neutrinos, 3) an axion flux generated by the Sun, 4) axionlike particles forming the Galactic dark matter, 5) hidden photons, 6) mirror dark matter, and 7) leptophilic dark matter. World-leading sensitivities are expected in each case, a result of the large 5.6 t 1000 d exposure and low expected rate of electron-recoil backgrounds in the <100 keV energy regime. A consistent signal generation, background model and profile-likelihood analysis framework is used throughout.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2023

Report on Retrieval of the Reactor Pressure Vessel A-60 Surveillance Capsule from Palisades Nuclear Generating Station

Located on the shores of Lake Michigan, the Palisades Nuclear Generating Station (PNGS) was a nuclear power plant that operated in Covert Township, Michigan. The plant had a single pressurized water reactor that produced electricity for the region. The PNGS was shut down in 2022 after more than four decades of service. The PNGS included in its surveillance program a surveillance capsule, designated A-60, containing specimens of a weld metal with nickel content of about 1.36 wt% and copper content of about 0.20 wt%. The capsule was removed from its surveillance position in the early 1995 and has been resident in the spent fuel pool since that time. This capsule was irradiated to a fluence of 1.87×10 20 n/cm 2 (E> 1MeV) that is equivalent for more than 120 effective full power year (EFPY) for the US reactor pressure vessel (RPV) fleet. The material is also of special interest because of its very high nickel content and potential for development of NiMnSi (nickel-manganese-silicon) precipitates. Combination of very high fluence and very high Ni and Cu content makes the material in this capsule of the great interest as benchmark for currently developing embrittlement trend curves (ETC) aiming to predict embrittlement at high fluences. Thus, several years ago the Light Water Reactor Sustainability Program (LWRSP) initiated negotiations with Entergy to harvest this high fluence capsule since it did not present any regulatory interest for PNGS but could play a very important role for LWRSP efforts for developing ETC for very long-term operation. The negotiations resumed once PNGS ownership moved to the Holtec International in June 2022 which was very supportive to the LWRSP efforts to harvest the A-60 capsule from the spent fuel pool. As a result, the contract was placed with the Westinghouse Electric Company (WEC) to come to PNGS site, retrieve the A-60 capsule, bring it to WEC Churchill hot cell facility, open the capsule and send all surveillance specimens in the capsule to ORNL for future characterization. These specimens from the PNGS A-60 capsule have arrived to ORNL in July 2023 and this report summarizes activities to retrieve and deliver specimens to ORNL site for future evaluation.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2025

mzPeak: Designing a Scalable, Interoperable, and Future-Ready Mass Spectrometry Data Format

Advances in mass spectrometry (MS) instrumentation, such as higher resolution, faster scan speeds, and improved sensitivity, have significantly increased the volume and complexity of data. The growing adoption of imaging and ion mobility further amplifies these challenges across MS-based omics fields, including proteomics, metabolomics, and lipidomics. While these technologies unlock new possibilities, they also present significant challenges in data management, storage, and accessibility. Existing open formats, such as the XML-based community standards mzML and imzML, struggle to meet the demands of modern MS workflows due to their large file sizes, slow data access, and limited metadata support. Vendor-specific formats, while optimized for proprietary instruments, lack interoperability, comprehensive metadata support and long-term archival reliability. This white paper lays the groundwork for mzPeak, a next-generation community data format designed to address these challenges and support high-throughput, multi-dimensional MS workflows. By adopting a hybrid model that combines efficient binary storage for numerical data and both human and machine-readable metadata storage, mzPeak will reduce file sizes, accelerate data access, and offer a scalable, adaptable solution for evolving MS technologies. For researchers, mzPeak will enable enhanced interoperability across platforms, seamless support for complex workflows including ion mobility and MS imaging, and faster data access compared to existing community formats such as mzML. Its design will ensure data is managed in compliance with regulatory standards, essential for applications such as precision medicine and chemical safety, where long-term data integrity and accessibility are critical. For vendors, mzPeak provides a streamlined, open alternative to proprietary formats, reducing the burden of regulatory compliance while aligning with the industry's push for transparency and standardization. By offering a high-performance, interoperable solution, mzPeak positions vendors to meet customer demands for sustainable data management tools which will be able to handle emerging and future data types and workflows. mzPeak aspires to become the cornerstone of MS data management, empowering researchers, vendors, and developers to innovate and collaborate more effectively.

data formats↗

DOE OSTI2020

Impact of undoped substrates on high performance silicon solar cells

Today's highest-efficiency silicon solar cells typically operate near the threshold between low-level and high-level injection. It is not well understood if pushing further into a regime in which the cell operating point is solidly in high-level injection at all times of the day has further benefits for the solar cell performance. From a reliability perspective, cells fabricated on lower doped silicon have a larger breakdown voltage. This advantage can affect the design of modules allowing higher voltages and a relaxation of the number of bypass diodes needed. In this project, we present a comprehensive assessment, both experimental and using simulation, of how bulk resistivity, light intensity, and operation temperature impact the performance of the silicon solar cell. This work incorporates a comprehensive device physics analysis assisted by numerical simulation. The source code is now available under General Public License (GPL3), and to further leverage the findings of this project and outreach people outside of the scientific community, we are working with www.pveducation.org (which receives >1 million visitors a year) to create interactive content using our simulation results. The simulation results indicate that high bulk resistivity wafers (>>10 Ωcm) require bulk Shockley-Read-Hall (SRH) lifetimes in the millisecond range to outperform wafers with standard bulk resistivities (<10 Ωcm). Additionally, above bulk resistivities of 10 Ωcm (the exact value depends on the bulk characteristics of the wafer), the cell efficiency is weakly dependent on the bulk resistivity. As a result, ingot manufactures may have an opportunity to further reduce wafer cost by growing higher resistivity ingots that are more tolerant to resistivity variations. This project is particularly relevant today, as solar cell architectures with improved surface passivation and milliseconds lifetimes wafers are commercially available, leveraging potential benefits of using higher bulk resistivities. Outside of interdigitated back contact (IBC) cell, reported studies on high resistivity silicon (>100 Ωcm) are very limited. To the best of our knowledge, this project provides for the first-time experimental insight on solar cells fabricated on wafers with bulk resistivities up to several thousand Ωcm, delivering a comprehensive vision of their performance under real-world temperature and light intensity operation conditions. We manufactured and characterized solar cells with bulk resistivities in the range of 1 Ωcm to >15k Ωcm. Under standard testing conditions (STC), we measured solar cells efficiencies over 20% over the entire range of bulk resistivities, using our baseline cell processing. To evaluate the cell performance in real-world operation conditions, the solar cells were measured at different temperatures (25-80°C) and at different light intensities (0.1-1 suns). The measurements show that the bulk resistivity does not impact the solar cell response to temperature and light intensity. Similar thermal coefficients (TC) were measured for standard and high bulk resistivities, and they are comparable with the TC values reported in the literature for standard bulk resistivities <10 Ωcm. After light soaking, the solar cell didn’t show signs of light-induced degradation (LID). This result was expected since n-type float zone (FZ) wafers were used in this work, i.e. low traces of boron and low concentration of oxygen (oxygen is typically found in the seed end of Czochralski (CZ) ingots). We measured for high bulk resistivities (>10 Ωcm) extremely high breakdown voltages (>1000V). In conclusion, the insight provided by this project can positively impact the levelized cost of energy (LCOE) of the photovoltaic systems through its effect on cell and ingot manufacturing yield, silicon cell power output, and module reliability.

14 SOLAR ENERGY↗

DOE OSTI2024

Digitalization mapping and assessment process supporting ION strategic transformation activities

The existing fleet of commercial nuclear power plants (NPPs) are an important asset in the nation’s portfolio of electrical generating resources. Their continued safe and reliable operation are critical to providing a large source of carbon-free electricity to power the nation’s economy. The United States Department of Energy’s (DOE) Light Water Reactor Sustainability (LWRS) Program develops the scientific bases, methods, and tools, for the continued safe and economical operation of the nation's commercial NPPs. The Plant Modernization Pathway within LWRS Program focuses on providing guidance to industry on the full-scale implementation of modernization solutions for NPPs that significantly reduce the technical and financial risks associated with modernization. This research is focused on helping the nuclear industry understand how to digitize and digitalize their NPPs so that they can design their modernization solutions to be scalable, sustainable, and integrated both laterally and horizontally within their organization. That is, this research creates a digital transformation in NPPs by reshaping cultural mindsets and by identifying business efficiencies. In partnership with industry, and using four previously established guiding principles for digitalization, this research supported NPP modernization through assessing readiness for digitalization as a means to achieve integrated operations for nuclear. Specifically, this research created an assessment to review an entire organization’s work processes to gather information about the digitalization health of the plant. The assessment tools were administered to plant employees, and the results were used to develop a digitalization plan. The survey assessment identified the optimal candidate processes that would most benefit from a digitalization initiative which were revealed through analytical frameworks. One analysis calculated mean digitalization health indicator scores for all endorsed activities which allowed the researchers to rank and color code the results for easy identification. Individual health indicator scores are also provided, should our industry partner wish to understand these findings according to their own organizational priorities, business considerations and desired end-state. The results were also analyzed from the perspective that organizations are comprised of different types of innovators (e.g., generators, optimizers, conceptualizers, and implementers), which differentially affects the organization’s ability to comprehend and adapt to change (i.e., opportunities to innovate). Understanding the relative composition of innovator types at an NPP allows them to gather insights into the strengths and weaknesses they have in innovating how work is performed. For the utility that partnered with this research team, the results showed that implementers make up the largest portion of respondents and conceptualizers the smallest portion. Knowing the proportion of innovator types gave this organization insights on how they can effectively implement their innovation solutions. Additionally, the results were analyzed from a technical, economic, and risk perspective to identify and quantify work reduction opportunities (WROs). Recognizing that not all cost-saving opportunities are the same, a Technical, Economic and Risk Assessment (TERA) was performed to evaluate WROs to identify areas of greatest potential and lowest risk. The key results from TERA included a digitalization opportunity score for each activity, and a calculation of potential cost savings. These two outputs formed the bases for calculating a priority index and rank for the activities/processes assessed. From the prioritization calculations, TERA can then help the utility 1) decide what digitalization priorities to invest money in implementing and then 2) calculates how much should be invested in the digitalization initiatives selected to achieve cost savings and/or an acceptable return on investment. Last, onsite interviews revealed several inefficiencies in the standard work processes that occur cross-departmentally that are due to the absence of digitized and digitalized processes. Examples of these include time spent scanning paper documents and then uploading the documents electronically, obtaining signatures, and searching for desired information. This represents a digital but not digitalized process. Over 15 opportunities to improve work processes were identified through this multi-method digitalization assessment. The various analytical assessments used (e.g., TERA, digitalization health indicator scores), as well as discussions with the utility partner, corroborated that all the opportunities identified had a strong potential to make work processes more efficient and to improve overall performance of the NPP.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2022

Recoil imaging for dark matter, neutrinos, and physics beyond the Standard Model

Recoil imaging entails the detection of spatially resolved ionization tracks generated by particle interactions. This is a highly sought-after capability in many classes of detector, with broad applications across particle and astroparticle physics. However, at low energies, where ionization signatures are small in size, recoil imaging only seems to be a practical goal for micro-pattern gas detectors. This white paper outlines the physics case for recoil imaging, and puts forward a decadal plan to advance towards the directional detection of low-energy recoils with sensitivity and resolution close to fundamental performance limits. The science case covered includes: the discovery of dark matter into the neutrino fog, directional detection of sub-MeV solar neutrinos, the precision study of coherent-elastic neutrino-nucleus scattering, the detection of solar axions, the measurement of the Migdal effect, X-ray polarimetry, and several other applied physics goals. We also outline the R&D programs necessary to test concepts that are crucial to advance detector performance towards their fundamental limit: single primary electron sensitivity with full 3D spatial resolution at the $\sim$100 micron-scale. These advancements include: the use of negative ion drift, electron counting with high-definition electronic readout, time projection chambers with optical readout, and the possibility for nuclear recoil tracking in high-density gases such as argon. We also discuss the readout and electronics systems needed to scale-up such detectors to the ton-scale and beyond.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2020

Controlling P–C/C–H Bond Cleavage in Nickel Bis(diphosphine) Complexes: Reactivity Scope, Mechanism, and Computations

The synthesis of heteroleptic [Ni(P 2 N 2 )(diphosphine)][BF 4 ] 2 complexes and the cleavage of P–C and C–H bonds of the P 2 N 2 ligand in those complexes are reported here. The products are five-coordinate complexes in which Ni–C and P–H bonds have formed to give a cyclic moiety containing Ni–CH$=$NR 2 . The reactivity of [Ni(P 2 N 2 )(diphosphine)][BF 4 ] 2 complexes is influenced by the rigidity of the diphosphine, the steric effect of the substituents, and length of the carbon linker of the diphosphine ligands. Diphosphine ligands bearing a rigid backbone (e.g., dmpbz, 1,2-bis(dimethylphosphino)benzene) or aromatic substituents (e.g., dppe, 1,2-bis(diphenylphosphino)ethane) react with [Ni(P t Bu 2 N Bn 2 )(CH 3 CN) 2 ][BF 4 ] 2 to give P–C/C–H bond cleavage products. Both [Ni(P t Bu 2 N Bn 2 )(dmpe)(MeCN)][BF 4 ] 2 and [Ni(P t Bu 2 N Bn 2 )(dmpm)(MeCN)][BF 4 ] 2 (dmpm = 1,2-bis(dimethylylphosphino)methane) were prepared by the reaction of [Ni(P t Bu 2 N Bn 2 )(CH 3 CN) 2 ][BF 4 ] 2 with the corresponding diphosphine ligands. [Ni(P t Bu 2 N Bn 2 )(dmpe)(MeCN)][BF 4 ] 2 readily undergoes P–C/C–H bond cleavage in nitromethane. In sharp contrast, [Ni(P t Bu 2 N Bn 2 )(dmpm)][BF 4 ] 2 is stabilized by dmpm, a diphosphine with small bite angle, and does not show P–C/C–H bond cleavage reactivity. Computational results show that for complexes bearing less bulky diphosphine ligands, such as dmpm, the barriers for the rate-determining transition states are in some examples higher than 30 kcal/mol with the M06 functional, higher than those for complexes bearing more rigid or more bulky ligands, consistent with experimental studies. The calculated barriers for the first transition state correlated with increased values of the dihedral angle formed by the two NiP 2 planes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Tools for genetic engineering and gene expression control in Novosphingobium aromaticivorans and Rhodobacter sphaeroides

ABSTRACT Alphaproteobacteria have a variety of cellular and metabolic features that provide important insights into biological systems and enable biotechnologies. For example, some species are capable of converting plant biomass into valuable biofuels and bioproducts that have the potential to contribute to the sustainable bioeconomy. Among the Alphaproteobacteria, Novosphingobium aromaticivorans , Rhodobacter sphaeroides , and Zymomonas mobilis show promise as organisms that can be engineered to convert extracted plant lignin or sugars into bioproducts and biofuels. Genetic manipulation of these bacteria is needed to introduce engineered pathways and modulate expression of native genes with the goal of enhancing bioproduct output. Although recent work has expanded the genetic toolkit for Z. mobilis , N. aromaticivorans and R. sphaeroides still need facile, reliable approaches to deliver genetic payloads to the genome and to control gene expression. Here, we expand the platform of genetic tools for N. aromaticivorans and R. sphaeroides to address these issues. We demonstrate that Tn 7 transposition is an effective approach for introducing engineered DNA into the chromosome of N. aromaticivorans and R. sphaeroides . We screen a synthetic promoter library to identify isopropyl β-D-1-thiogalactopyranoside-inducible promoters with regulated activity in both organisms (up to ~15-fold induction in N. aromaticivorans and ~5-fold induction in R. sphaeroides ). Combining Tn 7 integration with promoters from our library, we establish CRISPR (Clustered Regularly Interspaced Short Palindromic Repeats) interference systems for N. aromaticivorans and R. sphaeroides (up to ~10-fold knockdown in N. aromaticivorans and R. sphaeroides ) that can target essential genes and modulate engineered pathways. We anticipate that these systems will greatly facilitate both genetic engineering and gene function discovery efforts in these species and other Alphaproteobacteria. IMPORTANCE It is important to increase our understanding of the microbial world to improve health, agriculture, the environment, and biotechnology. For example, building a sustainable bioeconomy depends on the efficient conversion of plant material to valuable biofuels and bioproducts by microbes. One limitation in this conversion process is that microbes with otherwise promising properties for conversion are challenging to genetically engineer. Here we report genetic tools for Novosphingobium aromaticivorans and Rhodobacter sphaeroides that add to the burgeoning set of tools available for genome engineering and gene expression in Alphaproteobacteria. Our approaches allow straightforward insertion of engineered pathways into the N. aromaticivorans or R. sphaeroides genome and control of gene expression by inducing genes with synthetic promoters or repressing genes using CRISPR interference. These tools can be used in future work to gain additional insight into these and other Alphaproteobacteria and to aid in optimizing yield of biofuels and bioproducts.

Hall, Ashley N.↗

DOE OSTI2026

Digital quantum magnetism on a trapped-ion quantum computer

Digital quantum matter—realized when discrete quantum gates approximate continuous time evolution—is susceptible to heating into chaotic, structureless states. If digitization errors are adequately suppressed, a long-lived transient regime of approximately energy-conserving dynamics can be observed on gate-based quantum computers. Conservation of energy, in turn, enables the exploration of a wide variety of complex behaviours observed in equilibrium systems, ranging from the non-trivial microscopic origins of thermalization itself to the stabilization of effective models hosting exotic emergent properties. Here we use Quantinuum’s H2 quantum computer to simulate digitized dynamics of the quantum Ising model, suppressing digitization errors well enough to observe thermalization on timescales that severely challenge classical simulation methods. Relaxation of an inhomogeneous state reveals an emergent hydrodynamics owing to approximate energy conservation and we compute the associated diffusion constant. By reprogramming our simulations to take place on a triangular lattice with periodic boundary conditions, we observe thermalization consistent with emergent gauge and topological constraints resulting from lattice frustration. Furthermore, our results were enabled by continued advances in two-qubit gate quality (native partial entangler fidelities of 99.94(1)%) and establish digital quantum computers as powerful tools for studying (effectively) continuous-time dynamics.

Information theory and computation↗

DOE OSTI2026

Scaled melter testing of alternative reductants for Low-Activity Waste vitrification: Melter feed properties and processing behavior

This study examines the use of boron nitride (BN) and coke dust as alternative reductants for low-activity waste vitrification in scaled melter systems, intended to enhance operational flexibility at the Hanford Waste Treatment and Immobilization Plant. The baseline reductant, sucrose, while widely considered advantageous for glass production rates, produces challenging off gas emissions during processing. Early crucible-scale testing indicated that BN and coke effectively control foaming and glass redox, while significantly reducing acetonitrile emissions. Both real tank waste and simulant waste melter feeds were tested with BN and coke in this study. Rheological properties for melter feeds with both reductants were within operational limits, although the particle size of coke should be controlled and sufficient agitation is necessary to ensure smooth operations. While promising for handling and reduction of emissions, both simulant melter feeds demonstrated lower average glass production rates in the simulant melter system compared with sucrose. In the radioactive system, the rates were more comparable to previously measured low activity waste feeds on the order of 1285 kg m 2 day −1 for BN and 1671 kg m −2 day −1 for coke. Further scale-up testing is required to interpret the processing rates in the context of the full scale melter systems and evaluate the cost-benefit impact of these reductants on efficiency and sustainability.

Rigby, Jessica C. [Pacific Northwest National Labo↗