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Over three decades, and counting, of near-surface turbulent flux measurements from the Atmospheric Radiation Measurement (ARM) user facility

Processes mediating the coupling of terrestrial, aquatic, biospheric, and atmospheric systems influence weather, climate, and ecosystem dynamics via transfer of energy, momentum, water, and carbon (or other species). These exchange processes are quantified by measurements of near-surface turbulent fluxes. Understanding processes at these interfaces provides insight toward understanding and predicting current and future states within the Earth system. The Atmospheric Radiation Measurement (ARM) user facility has been conducting measurements of near-surface turbulent fluxes since the early 1990s at long-term fixed locations and shorter-term mobile deployments across the Earth. ARM has utilized two established methods for conducting these measurements: energy balance Bowen ratio (EBBR) and eddy covariance (EC). Primary measurements from the former include sensible and latent heat flux, while the latter also measures fluxes of momentum and carbon (primarily carbon dioxide, with methane fluxes measured at two locations to date). The EBBR systems have been deployed at 22 locations, and, to date, the EC systems have been deployed at over 50 sites, with plans for additional novel site locations in the future. Herein, the history, evolution, and key aspects of these instrument systems are documented, along with information on data quality assurance and post-processing, as well as best use practices. Additionally, three data validation experiments were recently conducted, and their key findings are summarized. Finally, ancillary datasets acquired by ARM, which can contextualize and aid interpretation of the near-surface turbulent flux measurements, are discussed. The datasets described herein include the eddy correlation flux measurement system: 30ECOR (https://doi.org/10.5439/1879993, Sullivan et al., 1997), 30QCECOR (https://doi.org/10.5439/1097546, Gaustad, 2003), ECORSF (https://doi.org/10.5439/1494128, Sullivan et al., 2019a), and associated AmeriFlux and Methane Value-Added Product, AMCMETHANE (https://doi.org/10.5439/1508268, Billesbach, 2011); the energy balance Bowen ratio system: 30EBBR (https://doi.org/10.5439/1023895, Sullivan et al., 1993) and 30BAEBBR (https://doi.org/10.5439/1027268, Gaustad and Xie, 1993); and the carbon dioxide flux measurement system: CO2FLX (https://doi.org/10.5439/1287574, https://doi.org/10.5439/1287575, https://doi.org/10.5439/1287576, Koontz et al., 2015a, b, c; https://doi.org/10.5439/1989774, https://doi.org/10.5439/1989776, https://doi.org/10.5439/1992202, Biraud and Chan, 2002a, b, c). These data can be found by searching the above data stream names at https://adc.arm.gov/discovery/#/results/ (last access: 8 September 2025).

Sullivan, Ryan C. [Argonne National Laboratory (AN↗

TEAMER: Results of Investigating Structural Design Concepts and Alternative Materials for a Wave Power System

Included here are materials from a study on the design of a three-body Wave Energy Converter (WEC) utilizing a heave plate, dual Power Take Offs (PTOs), and single point mooring. A material trade study has been conducted to evaluate the effects of introducing various metallic and fiber-reinforced polymer (FRP) elements to the design. The baseline design is C-Power's patented k2 Wave Power System (WPS). This Testing Expertise and Access for Marine Energy Research (TEAMER) Request for Technical Support (RFTS) 9 effort resulted in alternative designs of the WPS center member, the nacelle. The analysis resulting from this study will inform the design of a lightweight structure with lower manufacturing and operating costs that increases energy conversion and power-to-weight ratio of the device. The dataset contains several components: finite element analysis (FEA) data, hand calculations, and CAD models. FEA files includes those used for and generated by finite element simulations. Calculations include hand calculations performed using Microsoft Excel, which assess core laminate properties, buckling, and other structural aspects in accordance with risk management DNV-RP-C201 standards. CAD materials include Solidworks files for parts, assemblies, and drawings of the evaluated models.

16 TIDAL AND WAVE POWER↗

Water effects on NH 3 -SCR over Cu-based small-pore zeolite catalysts: A review

The selective catalytic reduction (SCR) of NO x with NH 3 as the reductant over small-pore Cu-zeolite catalysts is a leading strategy for controlling emissions from diesel engines and mobile sources. While the hydrothermal stability of Cu-zeolites such as Cu-SSZ-13, Cu-SAPO-34, and Cu-SSZ-39 has been extensively studied, the multifaceted role of water vapor under operating conditions has only recently received systematic attention. Water impacts multiple aspects of SCR catalysis, including NO x conversion, N 2 O formation, Cu ion speciation, redox kinetics, and surface reactions. This review comprehensively summarizes recent advances in understanding the effect of water on NH 3 -SCR over Cu-based catalysts. For Cu-SSZ-13, water vapor induces both inhibitory and promotive effects depending on temperature, Cu loading, and Si/Al ratio by altering NH 3 adsorption, Cu mobility, and redox half-cycle kinetics. Studies have revealed that water can suppress ammonium nitrate formation at low temperatures and enhance nitrate pathways at higher temperatures. Over Cu-SAPO-34, water promotes NO conversion by improving Cu(II) reducibility and strengthening Brønsted acidity. First-principles calculations confirm that water-coordinated Cu species lower O 2 activation barriers. In Cu-SSZ-39, water was found to facilitate Cu reduction, migration, and O 2 activation, resulting in superior water tolerance and unexpected catalytic promotion. Both experimental and computational studies highlight that water vapor exerts complex, catalyst-dependent effects on NH 3 -SCR performance, underscoring the need for tailored catalyst designs that leverage beneficial water interactions while minimizing inhibitory impacts.

Ammonia selective catalytic reduction↗

Future Circular Collider Feasibility Study Report

Volume 3 of the FCC Feasibility Report presents studies related to civil engineering, the development of a project implementation scenario, and environmental and sustainability aspects. The report details the iterative improvements made to the civil engineering concepts since 2018, taking into account subsurface conditions, accelerator and experiment requirements, and territorial considerations. It outlines a technically feasible and economically viable civil engineering configuration that serves as the baseline for detailed subsurface investigations, construction design, cost estimation, and project implementation planning. Additionally, the report highlights ongoing subsurface investigations in key areas to support the development of an improved 3D subsurface model of the region. The report describes the development of the project scenario based on the ‘avoid-reduce-compensate’ iterative optimisation approach. The reference scenario balances optimal physics performance with territorial compatibility, implementation risks, and costs. Environmental field investigations covering almost 600 hectares of terrain—including numerous urban, economic, social, and technical aspects—confirmed the project’s technical feasibility and contributed to the preparation of essential input documents for the formal project authorisation phase. The summary also highlights the initiation of public dialogue as part of the authorisation process. The results of a comprehensive socio-economic impact assessment, which included significant environmental effects, are presented. Even under the most conservative and stringent conditions, a positive benefit-cost ratio for the FCC-ee is obtained. Finally, the report provides a summary of the studies conducted to document the current state of the environment.

Benedikt, M. [European Organization for Nuclear Re↗

New scaling and nuclear structure aspects in heavy-ion fusion reactions

Three new behaviors have been found in comparisons of fusion cross sections for different collision systems. root (1) Replacing the energy E with a scaling one, E scal = (E-V g )/($\sqrt{2}$W g ), is successful for washing out the Coulomb interaction in the spectra of fusion cross sections, where V g and W g are barrier height and width of the single-Gaussian barrier distribution model. (2) In a representation of σE vs the scaling energy, E scal , all data sets display in parallel. Here, the ratio for sigma E from any two fusion systems over the whole range is a constant value. That behavior is also studied in another representation, in which the data sets display as parallel horizontal lines for any heavy-ion fusion system. (3) The constant ratio value is the ratio of parameter products, $R^2_gW_g$, of the two systems; where R g is the barrier radius obtained in the single-Gaussian barrier distribution model. Moreover, when comparing neighboring collision systems at the same E scal , the ratio of sigma is near a constant value within a few percent over the whole range. Thus a quantitative comparison for the fusion enhancement for neighboring systems is developed. The present finding could be beneficial for predicting unmeasured fusion cross sections.

Jiang, C. L. [Argonne National Laboratory (ANL), A↗

Multicriteria-Based Selection of Microalgae Biorefineries: Biomass Composition Defines the Most Suitable Product Portfolios

The supply of microalgae-derived biofuels and bioproducts will be vital in a global-scale bioeconomy. As the diversity of microalgae strains and their compositional plasticity may yield a wide array of products of market interest, the design of effective biorefineries is a central aspect in the path to making microalgae-based products available in the market. In this way, the conversion of microalgae biomass should be planned to employ mature technologies, while maximizing economic and environmental benefits obtained from a diverse product portfolio. This study applied sequential, hybrid Multicriteria Decision Analyses (MCDA) to aid the decision-making process of outlining the most suitable biorefining pathways for specific compositional profiles. For this, the methodology simultaneously considered multiple technical, economic, and environmental criteria, such as market aspects for the main algae-derived products, potential reduction in greenhouse gas (GHG) emissions provided by the biobased alternatives, and technology readiness level of conversion routes, among others. The framework was tested using productivity and compositional data for 13 high-productivity summer strains cultivated under varying nutrient availability. The analysis pointed to compositional profile being a key driver in defining the core biorefining strategy of algae biomass, with lipid-to-carbohydrate ratios higher than roughly 1 warranting the preferential processing of lipids into hydrocarbon fuels with the remainder of the algae biomass compounds being sent to higher-value applications, such as carboxylic acids and renewable thermoplastic substitutes. An in-depth process simulation, techno-economic assessment (TEA), and life-cycle analysis (LCA) effort was carried out as a closing step to corroborate the results stemming from the proposed framework. This study validates the use of MCDAs as a screening method prior to implementing more time-consuming analysis techniques and makes a compelling case for this approach as a product selection tool on a wide range of algae species, thus helping establish species-agnostic (but composition-driven) biorefineries.

biofuels↗

Operation and performance of the CMS silicon strip tracker with proton-proton collisions at the CERN LHC

Salient aspects of the commissioning, calibration, and performance of the CMS silicon strip tracker are discussed, drawing on experience during operation with proton-proton collisions delivered by the CERN LHC. The data were obtained with a variety of luminosities. The operating temperature of the strip tracker was changed several times during this period and results are shown as a function of temperature in several cases. Details of the system performance are presented, including occupancy, signal-to-noise ratio, Lorentz angle, and single-hit spatial resolution. Saturation effects in the APV25 readout chip preamplifier observed during early Run 2 are presented, showing the effect on various observables and the subsequent remedy. Studies of radiation effects on the strip tracker are presented both for the optical readout links and the silicon sensors. The observed effects are compared to simulation, where available, and they generally agree well with expectations.

47 OTHER INSTRUMENTATION↗

On a Spectral Method for β -particle Bound Excitation Collisions in Kilonovae

The interaction of β-particles with the weakly ionized plasma background is an important mechanism for powering the kilonova (KN) transient signal from neutron star mergers. For this purpose, we present an implementation of the approximate fast-particle collision kernel, described by Inokuti following the seminal formulation of Bethe, in a spectral solver of the Vlasov–Maxwell–Boltzmann equation. In particular, we expand the fast-particle plane-wave atomic excitation kernel into coefficients of the Hermite basis, and derive the relevant discrete spectral system. In this fast-particle limit, the approach permits the direct use of atomic data, including optical oscillator strengths, normally applied to photon–matter interaction. The resulting spectral matrix is implemented in the MASS-APP spectral solver framework, in a way that avoids full matrix storage per spatial zone. We numerically verify aspects of the matrix construction, and present a proof-of-principle 3D simulation of a 2D axisymmetric KN ejecta snapshot. Our preliminary numerical results indicate that a reasonable choice of Hermite basis parameters for β-particles in the KN is a bulk velocity parameter u = 0, a thermal velocity parameter α = 0.5c, and a 9 × 9 × 9 mode velocity basis set (Hermite orders of 0–8 in each dimension). For interior-ejecta sample zones, we estimate that the ratio of thermalization from large-angle (≳2fdg5) bound excitation scattering to total thermalization is ~0.002–0.003.

79 ASTRONOMY AND ASTROPHYSICS↗

Cyanobacteriochromes: A Rainbow of Photoreceptors

Widespread phytochrome photoreceptors use photoisomerization of linear tetrapyrrole (bilin) chromophores to measure the ratio of red to far-red light. Cyanobacteria also contain distantly related cyanobacteriochrome (CBCR) proteins that share the bilin-binding GAF domain of phytochromes but sense other colors of light. CBCR photocycles are extremely diverse, ranging from the near-UV to the near-IR. Photoisomerization of the bilin triggers photoconversion of the CBCR input, thereby modulating the biochemical signaling state of output domains such as histidine kinase bidomains that can interface with cellular signal transduction pathways. CBCRs thus can regulate several aspects of cyanobacterial photobiology, including phototaxis, metabolism of cyclic nucleotide second messengers, and optimization of the cyanobacterial light-harvesting apparatus. This review examines spectral tuning, photoconversion, and photobiology of CBCRs and recent developments in understanding their evolution and in applying them in synthetic biology.

59 BASIC BIOLOGICAL SCIENCES↗

VARI3D & PERSENT: Perturbation and Sensitivity Analysis

The nodal diffusion method is one of the most widely used approaches in modern reactor analysis. In the nodal diffusion method, a coarse multi-group set of “homogenized” parameters is constructed such that the complex geometry of a reactor core along with the energy dependence of neutron and gamma ray cross sections in a nuclear reactor are conserved in the simpler geometry. The homogenization is typically done on a fuel assembly level as is the case in the DIF3D code developed at Argonne National Laboratory. The nodal methodology is used primarily to predict fuel cycle behavior of nuclear systems of which there is a substantial amount of validation in the literature. Another use of the nodal method is to obtain reactivity coefficients and kinetics parameters for use in a safety analysis of a given nuclear reactor. While there are many ways to obtain reactivity worth and kinetics parameters, the work presented in this manuscript is unique as it provides the user with the ability to compute reactivity worths, kinetics parameters, and cross section sensitivities with a Cartesian and hexagonal geometry based transport code. This manuscript serves as a single manual for two separate codes: VARI3D and PERSENT. The VARI3D code (VARIational 3D) is based upon the classic finite difference diffusion theory solver available in DIF3D. The PERSENT code (PERturbation and SENitivity for Transport) is based upon the variational nodal method employed in DIF3D termed VARIANT. The VARIANT solver was added to DIF3D in 1995 and has seen continued development and use for the last 18 years. Because VARI3D primarily uses deprecated coding practices, rather than incorporating the perturbation and sensitivity treatments for transport within VARI3D, a new coding development was built using modern Fortran coding. The primary purpose of this manual is to describe the theory behind PERSENT (and by convenience, that of VARI3D) and discuss the input and output of PERSENT along with giving potential users an idea of how to use it. While this manuscript does describe the input and output of VARI3D, the PERSENT code is intended to be the replacement capability of VARI3D as PERSENT can generate nearly identical (if not superior) diffusion theory results. In this manuscript, the relevant aspects of generalized perturbation theory and exact perturbation theory that apply to both VARI3D and PERSENT are covered. The input and output of VARI3D is displayed by excerpting several of the example problems. Similarly, the input and output of PERSENT is displayed along with tips on how best to use the code. Note that the input and output of the inhomogeneous solver wrapped around DIF3D (DIF3D_IFS) is also discussed as it is needed to carry out some of the sensitivities in PERSENT such as reaction rate ratios. This manuscript describes several perturbation and sensitivity problems, and the results computed using PERSENT. From these sections, potential users should find that PERSENT provides not only the typical tables of numbers desired in perturbation and sensitivity analysis work, but also can visually plot the result for a more thorough understanding of the space and energy distribution (Section 5). Overall, PERSENT is observed to produce accurate reactivity worths and sensitivities for the displayed set of test problems and clearly demonstrates the need to have a transport-based sensitivity capability as evident from the thousands of percent errors observed in the 21-group hexagonal fast reactor problem (covered in Section 7). The uncertainty calculation capability is described in Section 3 and demonstrated in Section 7.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

High-dimensional control co-design of a wave energy converter with a novel pitch resonator power takeoff system

Researchers are exploring adding wave energy converters to existing oceanographic buoys to provide a predictable source of renewable power. A ”pitch resonator” power take-off system has been developed that generates power using a geared flywheel system designed to match resonance with the pitching motion of the buoy. However, the novelty of the concept leaves researchers uncertain about various design aspects of the system. This work presents a novel design study of a pitch resonator to inform design decisions for an upcoming deployment of the system. The assessment uses control co-design via WecOptTool to optimize control trajectories for maximal electrical power production while varying five design parameters of the pitch resonator. Given the large search space of the problem, the control trajectories are optimized within a Monte Carlo analysis to identify optimal designs, followed by parameter sweeps around the optimum to identify trends between the design parameters. The gear ratio between the pitch resonator spring and flywheel are found to be the most sensitive design variables to power performance. Finally, the assessment also finds similar power generation for various sizes of resonator components, suggesting that correctly designing for optimal control trajectories at resonance is more critical to the design than component sizing.

16 TIDAL AND WAVE POWER↗

The ORNL Moderator Test Station Science Case

Oak Ridge National Laboratory (ORNL) hosts two world-leading slow neutron sources, the Spallation Neutron Source (SNS) and the High Flux Isotope Reactor (HFIR), and is currently developing the technical design for a Second Target Station (STS) for the SNS. Upon completion of the STS project, ORNL will be uniquely positioned to optimize each of its three neutron sources, the SNS First Target Station (FTS), the STS, and HFIR, in a complementary way. Among the essential aspects of a re-imagined FTS and the current STS design are high-brightness parahydrogen moderators—moderators which are optimized for high per-unit-area neutron brightness rather than integrated-across-large-area neutron intensity. The high-brightness moderators proposed for the STS will, for the brightness metric, significantly outperform the coupled moderators currently on the FTS for appropriately optimized neutron beamlines, provided the moderating hydrogen is converted to near-equilibrium levels of parahydrogen (approximately 99.8% at 20 K). The original FTS moderators, by contrast, were conservatively designed to be relatively insensitive to the exact ortho:para ratio, with a consequent loss in performance. As a result, a redesign of the FTS moderators assuming fully converted parahydrogen could result in significant performance improvements on the FTS coupled moderators, and more consistent performance over time for all hydrogen moderators. This “parahydrogen problem” is a long-standing challenge for the effective implementation of hydrogen cold moderators at high-power neutron sources. In addition, the development of new moderator concepts, whether based on previously unused materials, structured heterogeneous arrays, or even simply on changes in overall shape and size is significantly restricted at a large-scale production facility intended to use the resulting neutron beams. Accordingly, moderators for production neutron sources are often designed in a very conservative, low-risk fashion, even though this compromises the absolute neutronic performance. Advanced moderator concepts worthy of study include features that could not be tested without redesigning and redeploying the entire existing reflector, shielding, and neutron beamline installation, making such development efforts far more expensive than building a stand-alone test facility.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

Commissioning of the Mu2e tracker DAQ, planning for the Vertical Slice Test and pre-pattern recognition studies

The primary objective of the Mu2e experiment at Fermilab is to search for the neutrino-less coherent $\mu \rightarrow e$ conversion in the field of an aluminum nucleus ($\mu^- \text{Al} \rightarrow e^- \text{Al}$). The signature of this process is a monochromatic Conversion Electron (CE) with an energy of approximately 104.97 MeV \cite{bartoszek2015mu2e}. Within the Standard Model (SM), the branching ratio for this process, including neutrino masses and oscillation, is expected to be less than $\mathcal{O}(10^{-50})$. This value is far beyond current experimental capabilities. However, models of physics beyond the SM predict much higher relative rates, approaching an observable level. The SINDRUM II experiment set an upper limit on muon conversion at $7 \times 10^{-13}$ (90\% CL) on Au target \cite{SINDRUMII:2006dvw}, and the Mu2e collaboration aims to improve this limit by four orders of magnitude. Observing this process would provide a clear evidence of physics beyond the Standard Model. A brief discussion of the theoretical and experimental aspects is provided in Chapter \ref{intr}. Mu2e adopts a sophisticated experimental setup to achieve its goals, further described in Chapter \ref{mu2echapter}. The central part of the Mu2e detector is the tracker, that consists of 18 tracking stations. The tracker must provide excellent momentum resolution, approximately 1 MeV/c, to distinguish the monochromatic CE signal from the background. To minimize the energy losses, a straw tube tracker will be used \cite{bobbb}. Chapter \ref{chaptertrk} provides an overview of the straw tracker design and its working principles. This Thesis presents a comprehensive study of the Mu2e tracker, covering complementary aspects from initial commissioning to optimization and first steps of the calibration processes. My work at Fermilab has been focused on the complete Data Acquisition (DAQ) testing from both hardware and software perspectives. I was involved in the commissioning of the Mu2e DAQ system and the Vertical Slice Test (VST) of the tracker. The VST encompasses the entire testing chain, from the straws to the readout, and to processed data on disk. I was also focused on the offline analysis, especially on pre-pattern recognition studies, to explore the best methods for identifying $\delta$-electrons during the data taking. Chapter \ref{commissioning} details the commissioning of the tracker DAQ system, emphasizing the importance of understanding of the readout process before the data acquisition. This includes validating the readout logic and firmware through Monte Carlo simulations to confirm functionality and buffering, monitoring the quality of the data from the tracker preamplifiers and front-end electronics, and assessing overall DAQ performance to ensure reliability during future calibration and data-taking. Chapter \ref{planning} discusses the initial steps towards the tracker calibration. The ultimate goal is to perform a time calibration of the first assembled station of the tracker using cosmic muons, aiming for a longitudinal hit position resolution better than 4 cm. This involves determining the signal propagation times and channel-to-channel delays. I performed a Monte Carlo study to determine the impact of the station orientation on the quality of the calibration, in particular on the cosmic track reconstruction, focusing on potential biases that could arise. These studies provide essential insights into the operation, optimization, and calibration of the Mu2e tracker system. Given the high data volume expected during Mu2e operations, estimated at approximately 7 PBytes per year, optimizing memory usage and minimizing CPU consumption are critical. A significant challenge lies in effectively flagging $\delta$-electron hits, which are the primary source of hits in the tracker, without compromising the efficiency of CE hit detection and track reconstruction. A detailed study of pre-pattern recognition and a thorough comparison of two $\delta$-electron flagging algorithms is provided in Chapter \ref{delta}. In Chapter \ref{conclusions}, the findings are concisely summarized, offering a comprehensive synthesis of the research and emphasizing the key insights derived from this study.

43 PARTICLE ACCELERATORS↗

Glass formation during combinatorial sputtering in binary alloys

Glass formation is a complex phenomenon influenced by thermodynamic and kinetic aspects, which are often controlled by extrinsic contributions. While bulk metallic glasses are typically multicomponent alloys, binary alloys offer a simplified approach to studying glass formation. In this study, we fabricated 57 binary alloy systems through combinatorial sputtering, where each alloy system is represented in 66 different alloys. We developed an automated analysis to determine structure and composition using X-ray diffraction and energy-dispersive X-ray spectroscopy for over 3700 alloys. We found that ∼17 % of the alloys form glasses under the estimated cooling rate during sputtering of ∼10 8 K/s. Data analysis revealed that commonly used factors like atomic size ratio and heat of mixing are ineffective in predicting glass formation. However, the crystal structure mismatch of the alloys’ elements emerged as the strongest indicator of glass formation under sputtering conditions of binary alloys. Here, the differences in glass formation under slow cooling rates used for bulk glass formation and the here observed glass formation under rapid cooling rates are discussed.

Binary alloys↗

Doping Effects on the Ductility of a Lightweight Refractory High-Entropy Alloy: Grain Boundary and Bulk Lattice Aspects

Doping elements in small amounts often segregate to grain boundaries (GBs) in alloys and can significantly impact mechanical properties and performance. Refractory high-entropy alloys (RHEAs) are known for their poor ductility, especially at low temperatures. Promoting GB cohesion through segregation can be an effective approach to mitigate embrittlement. Here, in this study, first-principles density functional theory (DFT) calculations were performed to examine the effects of important interstitial dopants (O, B, C, and N) and substitutional dopants (Cr, Y, La, and Ce) on the Σ5(310) [001] tilt GB of a lightweight RHEA Nb 32.5 Ti 27.5 Mo 22.5 Ta 12.5 Hf 2.5 Zr 2.5 . The DFT calculations reveal that certain dopants, such as B, C, Cr, N, and Y, exhibit favorable GB strengthening effects by improving bonding interactions with the bulk alloy. The impact of doping on the ductility parameter of the bulk lattice, defined as the ratio of surface energy to unstable stacking fault energy for the {110} <111> slip system, was also studied; and the results show that doping reduces the intrinsic ductility of the alloy, decreasing the D-parameter from 2.90 to 2.55, depending on the specific dopant. The present findings provide a foundational understanding at atomic level of the effect of representative dopants on mechanical properties of RHEAs and can be used to guide future alloy design for improved mechanical properties.

deformation charge density↗

Advanced spectroscopic studies of (PPh 4 ) 2 [Co(N 3 ) 4 ], a field-induced single-ion magnet

The high-spin Co II complex (PPh 4 ) 2 [Co(N 3 ) 4 ] (Co-N 3 )has been investigated using advanced spectroscopic techniques [far-IR magneto-spectroscopy (FIRMS), high-frequency and high-field EPR (HFEPR), and inelastic neutron scattering (INS)] to study its zero-field-splitting (ZFS), giving spin-Hamiltonian (SH) parameters. The analysis of multi-frequency HFEPR reveals the easy-axis anisotropy with a D value of −10.39(5) cm −1 and a rhombic ratio (E/D) of 0.21(1). The magnetic properties have also been probed by direct-current (DC) magnetometry, suggesting minor differences in anisotropy from the previously reported polymorph (Co-N 3 ′). Ligand-field theory (LFT) analysis indicates that the structures of Co-N 3 and Co-N 3 ′ are closer to D 2d symmetry than other symmetries considered. Alternate-current (AC) susceptibility reveals slow magnetic relaxation under an applied field, indicating that Co-N 3 is a field-induced single-ion magnet (SIM). Here, while both Co-N 3 and Co-N 3 ′ were studied by DC magnetometry, one unusual aspect of the current work on Co-N 3 is that advanced spectroscopies HFEPR, FIRMS, and INS were used to directly observe transitions between ZFS split states, giving accurate SH parameters.

Hand, Adam T. [Univ. of Tennessee, Knoxville, TN (↗

Assessing the Impact of Measurement Precision on Metabolite Identification Probability in Multidimensional Mass Spectrometry-Based, Reference-Free Metabolomics

Identification of compounds with minimal ambiguity remains a central challenge in mass spectrometry-based metabolomics. Conventional compound identification relies on comparing analytical signatures (e.g., mass-to-charge ratio, collision cross section, tandem mass spectra) against reference data obtained from measurements of authentic chemical standards. The breadth of annotatable compounds using this approach is necessarily limited by availability of authentic standards, analytical throughput, and resolving power of the separations that underly the measurements. The maturation of computational methods, both theory-driven and artificial intelligence/machine learning-based, for prediction of various molecular properties relevant to multidimensional mass spectrometry measurements has opened the door to a new “reference-free” paradigm of compound annotation. Through augmenting existing reference data for molecular properties with computational predictions, the universe of identifiable chemical species can be expanded significantly beyond its current limits. An unexplored aspect of this novel approach is understanding how to gauge confidence in resulting annotations, especially as the compound search space is expanded. Intuitively, the confidence of a compound annotation is related to the inherent discriminatory power of the molecular properties used for identification, as well as the precision with which the properties are measured or predicted. In this work, we characterize this relationship between measurement precision and identification probability in a systematic and quantitative fashion for a defined region of chemical space that includes organic small molecule metabolites. Importantly, this work establishes a framework for conducting metabolite identification probability analysis that enables others to quantify this relationship for their own compounds and properties of interest.

Metabolite Identification↗

Roles of Solvent in the Catalytic Hydrogen Release from Liquid Organic Hydrogen Carriers: Chemical, Thermodynamical and Technological Aspects

A Liquid Organic Hydrogen Carrier (LOHC) enables the storage and transport of hydrogen at ambient pressures and temperatures in a safe and convenient form using current infrastructure. However, it is challenging to directly compare reactivity and selectivity for hydrogen release, especially when comparing the catalytic efficiencies of neat LOHCs to highly diluted LOHCs in different solvents, reaction conditions, and catalysts. This work evaluates the role of solvents in catalysis and quantifies the energy efficiency of the overall process. The presence of solvent dilutes the volumetric density of available hydrogen, but may be necessary to achieve optimal catalysts stability, reactivity, and product selectivity. With respect to the reaction conditions as determined by thermodynamics, solvents with higher vapor pressures than that of the carrier can cause the erroneous impression of a more favorable reaction equilibrium. Concerning energy efficiency, solvents can result in increased energy demand for hydrogen release as the inert solvent must be heated to reaction temperatures required for release of H 2 from the LOHC. Further, this work recommends that investigations of catalyst reactivity should be carried out at different ratios of solvent to LOHC to understand how the reactivity changes and what the implications are for maximizing energy density and catalyst stability and reactivity. Investigations should also consider how these implications will affect the technical needs of applications intended for the LOHC system. Based on the results of this study, it is advised to focus research activities on LOHC systems with a gravimetric solvent content below about 50% as the thermodynamic disadvantages become very pronounced beyond this threshold.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗