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DOE OSTI2025

Manipulating Aromaticity to Redirect Topochemical Polymerization Pathways

Topochemical polymerization (TCP) represents an essential route to create regio- and stereoregular polymers through solid-state transformations. Herein, we present an innovative strategy for controlling topochemical polymerization pathways by tailoring the terminal group aromaticity in the para-azaquinodimethane (AQM) ring system. Substituting phenyl groups with less aromatic furyl units extends significant spin density delocalization across the conjugated core upon thermal activation, inducing significant diradicaloid characters at furyl positions and enabling unconventional reactivities in both solution and solid states. Thermal treatment in toluene yields a unique cyclophane dimer formed via furyl-methine C-C coupling, confirmed by X-ray crystallography, while solid-state reactions produce polymers formed via both intercolumnar furyl-methine coupling and intracolumnar methine-methine coupling. The spin-center-directed mechanism underlying these transformations is validated through theoretical modeling and isotopic labeling experiments. This study highlights the prowess of aromaticity modulation in functional pro-aromatic systems, which enables the synthesis of polymers with main chain structures that are otherwise difficult to access.

Zhang, Qingsong↗

DOE OSTI2021

Binding of noble gas atoms by superhalogens

Because of their closed shells, noble gas (Ng) atoms (Ng = Ne, Ar, Kr, and Xe) seldom take part in chemical reactions, yet finding such mechanisms not only is of scientific interest but also has practical significance. Following a recent work by Mayer et al. [Proc. Natl. Acad. Sci. U. S. A. 116, 8167–8172 (2019)] on the room temperature binding of Ar to a superelectrophilic boron site embedded in a negative ion complex, B 12 (CN) 11 - , we have systematically studied the effect of cluster size and terminal ligands on the interaction of Ng by focusing on B 12 X 11 (Ng) (X = H, CN, and BO) and B 12 X 10 (Ng) 2 (X = CN and BO) whose stabilities are governed by the Wade–Mingos rule and on C 5 BX 5 (Ng) (X = H, F, and CN) and C 4 B 2 (CN) 4 (Ng) 2 whose stabilities are governed by the Huckel’s aromaticity rule. Our conclusion, based on density functional theory, is that both the cluster size and the terminal ligands matter—the interaction between the cluster and the Ng atoms becomes stronger with increasing cluster size and the electron affinity of the terminal ligands. Our studies also led to a counter-intuitive finding—removing multiple terminal ligands can enable electrophilic centers to bind multiple Ng atoms simultaneously without compromising their binding strength.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Code Validation of SAM Using Forced and Natural Circulation Data from NACIE-UP Benchmark

Heavy liquid metals (HLMs) are promising candidates as coolants of Generation IV fast reactors due to their thermophysical properties. In the last decade, experimental work has been proposed as part of research and development efforts to develop such systems. In this context, researchers from the Brasimone Research Center have conducted many experiments using the Natural Circulation Experiment Upgrade (NACIE-UP) facility to study the thermofluid dynamic behavior of HLMs in rod bundle configurations with or without wire wrappers. This facility consists of a rectangular loop operated with lead-bismuth eutectic. Sensors across the loop monitor relevant parameters, i.e. temperatures, heat transfer, and flow conditions. Here, in the present work, we carefully select published data from NACIE-UP to validate the System Analysis Module (SAM), a modern system analysis code developed at Argonne National Laboratory. We developed one SAM model using specifications of the facility geometry and materials existing in relevant papers and reports. On top of that, these references provided the boundary conditions for simulating natural circulation and forced convection experiments in either steady or transient conditions. The SAM model simulates five test cases with diverse operating conditions. Ultimately, the code is proven to predict temperatures and mass flow rates that closely match the experiments. The discrepancies between numerical predictions and diverse transients are limited to a few degrees Celsius, showcasing that SAM is well suited for analyzing nuclear systems relying on HLM coolants.

advanced reactors↗

DOE OSTI2026

Equation of state for Hf, Ta, W, Re, Os, Ir, Pt, and Au to multi-terapascal pressures from density-functional theory

We present the zero-temperature equation of state (pressure dependence of compression) and phase stability predictions for the 5d-transition metals obtained from all-electron density-functional theory (DFT) calculations. The results compare favorably with experiments but extend beyond current experimental capabilities to 10 TPa. Our study reveals phase changes that are explained from the calculated electronic structure. The cubic face-centered and body-centered structures (fcc and bcc), together with two-, three-, and four-layered hexagonal structures, play major roles under compression. The results’ dependence on the electron exchange and correlation in the DFT approach is investigated, and it is shown that the impact of the choice, while significant at lower pressures, diminishes in the terapascal regime. We further illustrate that the normal parabolic trends in atomic volume and bulk modulus with atomic number, due to the occupation of bonding and anti-bonding 5d states, break down at TPa pressures, suggesting drastically different chemical bonding at these extreme conditions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2025

Kinematic Flow and the Emergence of Time

Perhaps the most basic question we can ask about cosmological correlations is how their strength changes as we smoothly vary kinematic parameters. The answer is encoded in differential equations that govern this evolution in kinematic space. In this Letter, we introduce a new perspective on these differential equations. We show that, in the simplified setting of conformally coupled scalars in power-law Friedmann-Robertson-Walker spacetimes, the equations for arbitrary tree-level processes can be obtained from a small number of simple combinatorial rules. While this “kinematic flow” is defined purely in terms of boundary data, it reflects the physics of bulk time evolution. The unexpected regularity of the equations suggests the existence of an autonomously defined mathematical structure from which cosmological correlations and the time evolution of the associated spacetime emerge.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2023

Pseudorapidity densities of charged particles with transverse momentum thresholds in pp collisions at $\sqrt{s} = 5.02$ and 13 TeV

The pseudorapidity density of charged particles with minimum transverse momentum (p T ) thresholds of 0.15, 0.5, 1, and 2 GeV/c is measured in pp collisions at the center of mass energies of $\sqrt{s}$ = 5.02 and 13 TeV with the ALICE detector. The study is carried out for inelastic collisions with at least one primary charged particle having a pseudorapidity (η) within ± 0.8 and p T larger than the corresponding threshold. In addition, measurements without p T - thresholds are performed for inelastic and nonsingle-diffractive events as well as for inelastic events with at least one charged particle having |η| < 1 in pp collisions at $\sqrt{s}$ = 5.02 TeV for the first time at the LHC. These measurements are compared to the pythia 6, pythia 8, and epos-lhc models. In general, the models describe the η dependence of particle production well. However, discrepancies are observed for the highest transverse momentum threshold (p T > 2 GeV/c), highlighting the importance of such measurements for tuning event generators. The new measurements agree within uncertainties with results from the ATLAS and CMS experiments obtained at $\sqrt{s}$ =13 TeV .

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2024

Measurement of the absolute branching fraction of the three-body decay Λ c + → Ξ 0 K + π 0 and search for Λ c + → n K + π 0 , Σ 0 K + π 0 , and Λ K + π 0

The Cabbibo-favored decay Λ c + → Ξ 0 K + π 0 is studied for the first time using 6.1 fb − 1 of e + e − collision data at center-of-mass energies between 4.600 and 4.840 GeV, collected with the BESIII detector at the BEPCII collider. With a double-tag method, the branching fraction of the three-body decay Λ c + → Ξ 0 K + π 0 is measured to be ( 7.79 ± 1.46 ± 0.95 ) × 10 − 3 , where the first and second uncertainties are statistical and systematic, respectively. The branching fraction of the two-body decay Λ c + → Ξ ( 1530 ) 0 K + is ( 5.99 ± 1.04 ± 0.32 ) × 10 − 3 , which is consistent with the previous result of ( 5.02 ± 0.99 ± 0.31 ) × 10 − 3 . In addition, the upper limit on the branching fraction of the doubly Cabbibo-suppressed decay Λ c + → n K + π 0 is 7.1 × 10 − 4 at the 90% confidence level. The upper limits on the branching fractions of Λ c + → Σ 0 K + π 0 and Λ K + π 0 are also determined to be 1.8 × 10 − 3 and 2.0 × 10 − 3 , respectively. Published by the American Physical Society 2024

Ablikim, M.↗

DOE OSTI2024

Polarized dipole scattering amplitudes meet the valence quark model

The recently revised small- x helicity evolution [], resumming the double-logarithmic factor, α s ln 2 ( 1 / x ) , allows for the study of helicity distributions of quarks and gluons at small Bjorken x , corresponding to high center-of-mass energy. In this work, we calculate the moderate- x initial conditions in the regime, α s ln 2 ( 1 / x ) ∼ 1 , for the small- x helicity evolution using a light-front valence quark model of the proton, which provides additional physical information about the target. The perturbative emission and absorption of a gluon by the valence quarks are also included. The results, given in Eqs. (35), provide a new set of initial conditions with a significantly reduced number of free parameters than conventional models []. Consequently, the predictive power of small- x helicity evolution is expected to improve once the initial conditions from this work are incorporated. Published by the American Physical Society 2024

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2022

Superfluid Weight Bounds from Symmetry and Quantum Geometry in Flat Bands

Flat-band superconductivity has theoretically demonstrated the importance of band topology to correlated phases. In two dimensions, the superfluid weight, which determines the critical temperature through the Berezinksii-Kosterlitz-Thouless criteria, is bounded by the Fubini-Study metric at zero temperature. We show this bound is nonzero within flat bands whose Wannier centers are obstructed from the atoms—even when they have identically zero Berry curvature. Next, we derive general lower bounds for the superfluid weight in terms of momentum space irreps in all 2D space groups, extending the reach of topological quantum chemistry to superconducting states. We find that the bounds can be naturally expressed using the formalism of real space invariants (RSIs) that highlight the separation between electronic and atomic degrees of freedom. Finally, using exact Monte Carlo simulations on a model with perfectly flat bands and strictly local obstructed Wannier functions, we find that an attractive Hubbard interaction results in superconductivity as predicted by the RSI bound beyond mean field. Hence, obstructed bands are distinguished from trivial bands in the presence of interactions by the nonzero lower bound imposed on their superfluid weight.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2020

Heavy boron doping in superconducting carbon materials

Here we examine physical properties of heavily boron-doped sp 3 -hybridized carbon allotropes: cubic diamond, hexagonal diamond, and body centered tetragonal C 4 . The structural similarity between cubic diamond and hexagonal diamond leads to similar responses to substitutional boron doping. On the other hand, body centered tetragonal C 4 exhibits distinct structural and electronic properties because of its characteristic structure. Our study also shows that the superconducting transition temperatures up to 60 K are possible in heavily doped carbon materials despite their various atomistic structures.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Calculated electron paramagnetic resonance g-tensor and hyperfine parameters for zinc vacancy and N related defects in ZnO

Various defects in ZnO, focused on substitutional N O and N 2 in various sites, O-site, interstitial and Zn-site are studied using first-principles calculations with the goal of understanding the electron paramagnetic resonance (EPR) center reported for N 2 in ZnO and substitutional N on the O-site. The g tensors are calculated using the gauge including projector augmented wave (GIPAW) method and compared with experiments. The g-tensor of the free $N^{+}_{2}$ and $N^{–}_{2}$ radicals and their various contributions within the GIPAW theory are analyzed first to provide a baseline reference for the accuracy of the method and for understanding the N 2 behavior in ZnO. Previous controversies on the site location of N 2 in ZnO for this EPR center and on the shallow or deep nature and donor or acceptor nature of this center are resolved. Here, we find that the N 2 on the Zn site is mostly zinc-vacancy like in its spin density and g-tensor, while for the O-site, a model with the N 2 axis lying in-the basal plane and the singly occupied π g -orbital along the c axis provides good agreement with experiment. For the interstitial location, if the N 2 is not strongly interacting with the surroundings, no levels in the gap are found and hence also no possible EPR center. The calculated g-tensors for N O and V Zn are also found to be in good agreement with experiment. The effects of different functionals affecting the localization of the spin density are shown to affect the g-tensor values.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Soil respiration spatial and temporal variability in China between 1961 and 2014

Soil respiration (Rs) plays an important role in terrestrial-atmospheric carbon exchange but remains one of the least studied components of the carbon cycle. How environmental changes influence Rs, and in turn, how Rs influences terrestrial carbon storage in China is unclear. Here, we estimated spatial patterns and temporal trends in Rs from 1961 to 2014 to determine the influence of the recent warming hiatus on the Rs temporal variability in China. We evaluated the relationship between Rs and a set of environmental factors and developed biome-specific Rs models that were parameterized based on 2,862 Rs records and 18 continuous variables (e.g., air temperature, precipitation and leaf area index). Based on the biome-specific Rs models and environmental information, we estimated the annual Rs as well as the change trend of Rs in China during the study period. The mean annual Rs from 1961 to 2014 was 3.50 (confidence interval +/- 0.87) Pg center dot C center dot year(-1). Rs in China increased at a rate of 0.008 Pg center dot C center dot year(-2) between 1982 and 1998 (warming period), but was static between 1999 and 2014 (warming hiatus). This reduction in Rs increase rate may have an important role in enhancing terrestrial carbon sequestration. These findings confirm that temporal heterogeneity in Rs could be influenced by regional environmental changes, and further help in improving the understanding of soil carbon dynamics in China.

Jian, Jinshi↗

DOE OSTI2025

Optimization of X-ray event screening using ground and in-orbit data for the Resolve instrument onboard the XRISM satellite

The X-Ray Imaging and Spectroscopy Mission (XRISM) satellite was successfully launched and put into a low-Earth orbit on September 6, 2023 (UT). The Resolve instrument onboard XRISM hosts an X-ray microcalorimeter detector, which was designed to achieve a high-resolution ( ≤ 7 eV FWHM at 6 keV), high-throughput, and non-dispersive spectroscopy over a wide energy range. It also excels in a low background with a requirement of < 2 × 10 -3 s -1 keV -1 (0.3 to 12.0 keV), which is equivalent to only one background event per spectral bin per 100-ks exposure. Event screening to discriminate X-ray events from background is a key to meeting the requirement. We present the result of the Resolve event screening using data sets recorded on the ground and in orbit based on the heritage of the preceding X-ray microcalorimeter missions, in particular, the Soft X-ray Spectrometer onboard ASTRO-H. We optimize and evaluate 19 screening items of three types based on (1) the event pulse shape, (2) relative arrival times among multiple events, and (3) good time intervals. We show that the initial screening, which is applied for science data products in the performance verification phase, reduces the background rate to 1.8 × 10 -3 s -1 keV -1 meeting the requirement. We further evaluate the additional screening utilizing the correlation among some pulse shape properties of X-ray events and show that it further reduces the background rate, particularly in the < 2 keV band. Over 0.3 to 12 keV, the background rate becomes 1.0 × 10 -3 s -1 keV -1 .

47 OTHER INSTRUMENTATION↗

DOE OSTI2023

Reconsidering short-range order in complex concentrated alloys

Abstract The seemingly contradictory state of research on short-range order in many-component alloys is addressed through a critical review of the characterization of face-centered-cubic 3 d systems. Despite the paucity of direct observations, the ordering of many widely studied alloys is argued to be primarily interesting for its potential ubiquity. To clarify this situation, future research directions are proposed with reference to historical results, including a review of the fundamental principles of ordering and clustering. Graphical abstract

36 MATERIALS SCIENCE↗

DOE OSTI2021

On the Effect of Beating during Nonlinear Frequency Chirping

Spectroscopic analyses of energetic particle (EP) driven bursts of MHD fluctuations in magnetically confined plasmas often exhibit chirps that occur simultaneously in groups of two or more. While the superposition of oscillations at multiple frequencies necessarily causes beating in the signal acquired by a localized external probe, self-consistent hybrid simulations of chirping EP modes in a JT-60U tokamak plasma have demonstrated the possibility of global beating, where the mode's electromagnetic field vanishes globally between beats and reappears with opposite phase [Bierwage et al., Nucl. Fusion 57, 016036 (2017)]. This implies that there can be a single coherent field mode that oscillates at multiple frequencies simultaneously when it is resonantly driven by multiple density waves in EP phase space. Conversely, this means that the EP density waves are mutually coupled and interfere with each other via the jointly driven field, a mechanism ignored in some theories of chirping. In this thesis-style treatise, we study the role of field pulsations in general and beating in particular using the Hamiltonian guiding center orbit-following code ORBIT with a reduced wave-particle interaction model in realistic geometry. Beating is found to drive the evolution of EP phase space structures. Additionally, a key mechanism is the pulsation of effective phase space islands combined with the alternation of their effective O- and X-points due to phase jumps between each beat. Observations: (1) Beating causes density wave fronts to advance radially in a pulsed manner and the resulting chirps become staircase-like. (2) The pulsations facilitate convective transfer of material between neighboring layers of phase space density waves. On the one hand, this may inhibit the early detachment of solitary phase space vortices. On the other hand, it facilitates the accumulation of hole and clump fragments into larger structures. (3) Long-range chirping is observed when massive holes or clumps detach and drift away from the turbulent belt around the seed resonance. It is remarkable that the detached vortices remain robust and,on average, maintain their concentric nested layers while being visibly perturbed by the field's continued beating.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2023

Baltimore Ecosystem Study: Stream chemistry for core sites in Gwynns Falls

In the Baltimore urban long-term ecological research (LTER) project, (Baltimore Ecosystem Study, BES) we use the watershed approach to evaluate integrated ecosystem function. The LTER research is centered on the Gwynns Falls watershed, a 17,150 ha catchment that traverses a gradient from the urban core of Baltimore, through older urban residential (1900 - 1950) and suburban (1950- 1980) zones, rapidly suburbanizing areas and a rural/suburban fringe. Our long-term sampling network includes four longitudinal sampling sites along the Gwynns Falls as well as several small (40 - 100 ha) watersheds located within or near to the Gwynns Falls. The longitudinal sites provide data on water and nutrient fluxes in the different land use zones of the watershed (rural/suburban, rapidly suburbanizing, old suburban, urban core) and the small watersheds provide more focused data on specific land use areas (forest, agriculture, rural/suburban, urban). Each of the gaging sites is continuously monitored for discharge and is sampled weekly for chemistry. Additional chemical sampling is carried out in a supplemental set of sites to provide a greater range of land use. Weekly analyses includes nitrate, phosphate, total nitrogen, total phosphorus, chloride and sulfate, turbidity, fecal coliforms, temperature, dissolved oxygen and pH. Cations, dissolved organic carbon and nitrogen and metals are measured on selected samples. Streamflow data for this site are posted at: http://waterdata.usgs.gov/md/nwis/nwisman?site_no=015835701

Groffman, Peter M (ORCID:0000000183716255)↗

DOE OSTI2024

IAEA ACTI Presentation

Demonstrate Technologies to Significantly Reduce the Cost and Schedule for Construction of Advanced Reactors. Make these technologies available to reactor developers by the 2030s, to improve the economics of deploying Advanced Reactors. Selected technologies will not require major R& D efforts. Technologies are ready for demonstration for use in the nuclear environment. Cost-shared public-private partnership 70% DOE-NE / 30% GEH & TVA Phase 1: Duration 14 months; Vertical Shaft Excavation Steel Bricks™ - Modular Walling Systems Holdings Limited Advanced Monitoring and Digital Twins Learn By Doing!

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2024

01-22 HFEF-15 Cask

Technical Description – Upgrading the HFEF-15 shipping cask to allow larger format experiments includes designing, fabricating, and installing new components, updating procedures, and performing an INL-internal informal readiness assessment. Location – INL: Materials and Fuels Complex (TREAT & HFEF)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗