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At least 1,243 records · Page 69

Exploring the QCD phase diagram through correlations and fluctuations

The exploration of the Quantum Chromodynamics (QCD) phase diagram is a central goal of relativistic heavy-ion collision experiments. This review focuses on the role of fluctuations and correlations as sensitive probes of the phase structure. We discuss theoretical advancements and experimental methodologies employed to map the QCD phase diagram, highlighting constraints derived from both lattice QCD calculations and existing experimental data. Key observables such as cumulants and factorial cumulants of conserved charges (e.g., net-proton, net-charge) are explored as promising signatures of phase transitions and the QCD critical point. We discuss how these quantities are measured experimentally and compared with theoretical predictions, addressing challenges and best practices for meaningful comparisons. Special attention is given to predictions and current experimental results at high baryon density, including recent findings from the STAR collaboration at RHIC. Finally, we identify open issues and future directions for fluctuation and correlation studies at lower collision energies, relevant for future measurements, for example by the CBM experiment.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

AFUE Analysis Software Tool

The Annual Fuel Utilization Efficiency (AFUE) analysis of residential and light commercial furnaces follows ANSI/ASHRAE Standard 103-2017 (i.e., Method of Testing for Annual Fuel Utilization Efficiency of Residential Central Furnaces and Boilers) . The analysis is a complex, comprehensive method based on furnace configuration and specific components equipped, requiring detailed furnace testing and measurement data. For this reason, an AFUE Analysis Tool using Microsoft Excel enabled with Visual Basic for Applications (VBA) was developed with a user-friendly interface and comprehensive coverage. The tool consists of three worksheets: unit and configuration selection, geometry and measurement data input, and AFUE plus key results. This tool can be used to estimate the AFUE of both condensing and noncondensing furnaces with single-stage, two-stage, and step-modulating functions. The tool was validated with experimental data from Oak Ridge National Laboratory’s natural gas furnace projects that are commercially available. The results indicate the tool is reasonably accurate in the evaluation of a new R&D modified furnace unit.

Gao, Zhiming [Oak Ridge National Laboratory (ORNL)↗

Constraining level densities through quantitative correlations with cross-section data

The adopted level densities (LD) for the nuclei produced through different reaction mechanisms significantly impact the accurate calculation of cross sections for the different reaction channels. Many common LD models make simplified assumptions regarding the overall behavior of the total LD and the intrinsic spin and parity distributions of the excited states. However, very few experimental constraints are taken into account in these models: LD at neutron separation energy coming from average spacings of s- and p-wave resonances ( D 0 and D 1 , respectively) whenever they have been previously measured, and the sometimes subjective extrapolation of discrete levels. These, however, constrain the LD only in very specific regions of excitation energy, and for specific spins and parities. This work aims to establish additional experimental constraints on LD through quantitative correlations between cross sections and LD. This allows for fitting and the determination of detailed structures in LD. For this we use the microscopic Hartree-Fock-Bogoliubov (HFB) LD as a starting point as the HFB LD provide a more realistic spin and parity distributions than phenomenological models such as Gilbert-Cameron (GC). We then associate variations predicted by the HFB model with the structure observed in double-differential cross sections at low outgoing neutron energy, a region that is dominated by the LD input. We also use (n, p) on 56 Fe , as an example case where angle-integrated cross sections are extremely sensitive to LD. For comparison purposes we also perform calculations with the GC model. With this approach we are able to perform fits of the LD based on actual experimental data, constraining the model and ensuring its consistency. This approach can be particularly useful in extrapolating the LD to nuclei for which high-excited discrete levels and/or values of D 0 or D 1 are unknown. Finally, it also predicts neutron-induced inelastic γ cross sections that in some cases can differ significantly from more standard phenomenological LD models such as GC.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Simulations of biomass compression-screw feeding using a compressible non-Newtonian constitutive model

There is global interest in the conversion of biomass into sustainable low-carbon-footprint fuels and chemicals as an alternative to non-renewable fossil feedstocks. Feeding biomass solids into pressurized reactors is one of the key steps in biomass conversion. Predicting mechanical failure and energy requirements for this step helps avoid upstream processing bottlenecks and enables efficient operation of a biorefinery. Here, in this work, we developed a predictive computational model for biomass screw feeders that capture the highly viscous, non-Newtonian and compressible behavior of biomass slurries. Biomass compressible behavior is formulated by an equation of state and the non-Newtonian rheology is represented by a density-dependent viscosity model. Experimental data from two compression screw-feeder systems are presented as a validation for our model. Our model successfully predicted the location of the compressed biomass “plug”, biomass flow rate, and the required torque at different operating conditions for the experimental conditions studied in this work.

09 BIOMASS FUELS↗

On the Rate Constant for NH 2 +HO 2 and Third-Body Collision Efficiencies for NH 2 +H(+M) and NH 2 +NH 2 (+M)

In low-temperature flash photolysis of NH 3 /O 2 /N 2 mixtures, the NH 2 consumption rate and the product distribution is controlled by the reactions NH 2 + HO 2 → products (R1), NH 2 + H (+M) → NH 3 (+M) (R2), and NH 2 + NH 2 (+M) → N 2 H 4 (+M) (R3). In the present work, published flash photolysis experiments by, among others, Cheskis and co-workers, are re-interpreted using recent direct measurements of NH 2 + H (+N 2 ) and NH 2 + NH 2 (+N 2 ) from Altinay and Macdonald. To facilitate analysis of the FP data, relative third-body collision efficiencies compared to N 2 for R2 and R3 were calculated for O 2 and NH 3 as well as for other selected molecules. We report results were in good agreement with the limited experimental data. Based on reported NH 2 decay rates in flash photolysis of NH 3 /O 2 /N 2 , a rate constant for NH 2 + HO 2 → NH 3 + O 2 (R1a) of $k_{1\text{a}}$ = 1.5(±0.5) × 10 14 cm 3 mol –1 s –1 at 295 K was derived. This value is higher than earlier determinations based on the FP results but in good agreement with recent theoretical work. Kinetic modeling of reported N 2 O yields indicates that NH 2 + HO 2 → H 2 NO + O (R1c) is competing with R1a, but perturbation experiments with addition of CH4 indicate that it is not a dominating channel. Measured HNO profiles indicate that this component is formed directly by NH 2 + HO 2 → HNO + H 2 O (R1b), but theoretical work indicates that R1b is only a minor channel. Based on this analysis, we estimate $k_{1\text{c}}$ = 2.5 × 10 13 cm 3 mol –1 s –1 and $k_{1\text{b}}$ = 2.5 × 10 12 cm 3 mol –1 s –1 at 295 K, with significant uncertainty margins.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Automated and High-Throughput Phase Separation Control for Supramolecular Polymer Blends Enabled by Machine Learning

Supramolecular polymer blends (SPBs) offer tunable morphologies that dictate their macroscopic properties, yet their rational design is limited by the absence of predictive structure−morphology models. Here, we introduce a data-driven highthroughput workflow that integrates modular polymer synthesis, robotic formulation, automated morphology characterization, and machine learning (ML) for accelerated SPB discovery. Using a plug-and-play synthetic strategy, 33 hydrogen-bonding endfunctional homopolymers were prepared and orthogonally combined to generate 260 SPBs in 1 day. A fully automated atomic force microscopy (AFM) pipeline enabled systematic imaging, producing 2340 morphology data sets with minimal human intervention. Domain spacings were extracted through complementary imageprocessing methods and used to train ML models. A support vector regression (SVR) model accurately predicted target phase-separation sizes (50, 100, and 150 nm), which were experimentally validated. This work demonstrates the power of coupling high-throughput experimentation with ML to accelerate morphology discovery and provides one of the first large-scale experimental data sets for supramolecular polymer systems.

ML-guided polymer design↗

A comprehensive approach for elucidating the interplay between 4f n +1 and 4f n 5d 1 configurations in Ln 2+ complexes

Lanthanides (Ln) are typically found in the +3 oxidation state. However, in recent decades, their chemistry has been expanded to include the less stable +2 oxidation state across the entire series except promethium (Pm), facilitated by the coordination of ligands such as trimethylsilylcyclopentadienyl, C 5 H 4 SiMe 3 (Cp'). The [LnCp' 3 ] complexes have been the workhorse for the synthesis and theoretical study of the fundamental aspects of divalent lanthanide chemistry, where experimental and computational evidence have suggested the existence of different ground state (GS) configurations, 4f n+1 or 4f n 5d 1 , depending on the specific metal. Standard reduction potentials and 4f n+1 to 4f n 5d 1 promotion energies have been two factors usually considered to rationalize the occurrence of these variable GS configurations, however the driving force behind this phenomenon is still not clear. In this work we present a comprehensive theoretical approach to shed light on this matter using the [LnCp 3 ] - model systems. We begin by calculating 4f n+1 to 4f n 5d 1 promotion energies and successfully correlate them with existing experimental data. Furthermore, we analyze how changes in the GS charge distribution between the Ln ions, LnCp 3 and the reduced [LnCp 3 ] - complexes (Ln = La, Ce, Pr, Nd, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm, Yb, Lu) correlate with experimental trends in redox potentials and the calculated promotion energies. For this purpose, a comprehensive theoretical work that includes relativistic ligand field density functional theory (LFDFT) and relativistic ab initio wavefunction methods was performed. This study will help the rational design of suitable environments to tune the different GS configurations as well as modulating the spectroscopic properties of new Ln 2+ complexes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Analytical Bit-Error Model of NAND Flash Memories for Dosimetry Application

In this work, we provide an analytical model for the total ionizing dose (TID) effects on the bit error statistics of commercial flash memory chips. We have validated the model with experimental data collected by irradiating several commercial NAND flash memory chips from different technology nodes. We find that our analytical model can project bit errors at higher TID values (~ 20 krad(Si)) from measured data at lower TID values (<1 krad(Si)). Based on our model and the measured data, we have formulated basic design rules for using a commercial flash memory chip as a dosimeter. We discuss the impact of NAND chip-to-chip variability, noise margin and the intrinsic errors on the dosimeter design using detailed experimentation.

3-D NAND↗

Towards a Public Event Display for DUNE

The Deep Underground Neutrino Experiment (DUNE) is a next generation long baseline neutrino experiment based at Fermilab, with a near detector near the beam target and a Far Detector (FD) in South Dakota. As the experiment prepares for its first data runs, creating pathways for public engagement and data transparency is essential. We present the first-ever DUNE event display designed for public outreach and education. Developed using data from the ProtoDUNE detectors at the CERN Neutrino Platform, this tool provides an intuitive and interactive interface that allows non-experts to visualise and explore particle interactions in a Liquid Argon Time Projection Chamber (LArTPC). By translating raw experimental data into a browser-accessible format, we establish the essential infrastructure for DUNE’s pathway to open data. This talk will detail the technical development of the display, its current implementation with ProtoDUNE data, and the strategic roadmap for integrating it into DUNE’s long-term open-access framework.

Sabater, Eva [U. Sussex (main)] (ORCID:00090001748↗

Ability to Simulate Absorption and Melt Pool Dynamics for Laser Melting of Bare Aluminum Plate: Results and Insights from the 2022 Asynchronous AM-Bench Challenge

The 2022 Asynchronous AM-Bench challenge was designed to test the ability of simulations to accurately predict laser power absorption as well as various melt pool behaviors (width, depth, and solidification) during laser melting of solid metal during stationary and scanned laser illumination. In this challenge, participants were asked to predict a series of experimental outcomes. Experimental data were obtained from a series of experiments performed at the Advanced Photon Source at Argonne National Laboratories in 2019. These experiments combined integrating sphere radiometry with high-speed X-ray imaging, allowing for the simultaneous recording of absolute laser power absorption and two-dimensional, projected images of the melt pool. All challenge problems were based on experiments using bare aluminum solid metal. Participants were provided with pertinent experimental information like laser power, scan speed, laser spot size, and material composition. Additionally, participants were given absorptance and X-ray imaging data from stationary and scanned laser experiments on solid Ti–6Al–4V that could be used for testing their models before attempting challenge problems. In total, this challenge received 56 submissions from eight different research groups for eight individual challenge problems. The data for this challenge, and associated information, are available for download from the NIST Public Data Repository. This paper summarizes the results from the 2022 Asynchronous AM-Bench challenge as well as discusses the lessons learned to help inform future challenges.

36 MATERIALS SCIENCE↗

Field-scale estimation of soil properties from spectral induced polarization tomography

Estimates of soil properties such as Cation Exchange Capacity (CEC), water content, grain size characteristics, and permeability are important in geotechnical engineering, water resources, and agriculture. We develop a non-intrusive approach to estimate these properties in the field using spectral induced polarization (SIP) tomography. This geophysical method provides information about the frequency dependence of the complex electrical conductivity of porous media. Using 18 soil samples collected from a Bordeaux vineyard, we first conducted a laboratory study using SIP over the frequency range 10 mHz-45 kHz. The laboratory data were used to confirm the accuracy of a recently developed dynamic Stern layer petrophysical model. The results are consistent with published values from previous works using soils. A comparison was made by comparing the field complex conductivity spectra and the experimental data at two locations where core samples were obtained. The model was then used in concert with field data to image the spatial distribution of CEC, water content, permeability, and mean grain size along a vineyard transect. For clay and sandy textures found in the field, measured and estimated CEC agree rather well (from 6 to 40% discrepancy). Furthermore, our approach provides an efficient way to estimate important soil properties in a non-invasive manner, in high resolution, and over field-relevant scales of the critical zone of the Earth.

54 ENVIRONMENTAL SCIENCES↗

Quantitative analysis of Cu XANES spectra using linear combination fitting of binary mixtures simulated by FEFF9

We report x-ray absorption near edge structure (XANES) is a powerful tool to probe the fingerprint of local structures, and when coupled with X-ray microscopy, the small spot size enables one to probe very specific regions of interest in a device or material, e.g. interfaces/bulk, different grains, good/bad electrical areas. In this work, we investigate the use of linear combination fitting (LCF) of XANES spectra for the particular case of Cu doping in CdTe. We show that the experimental data seem to be accurately represented by standards of Cu 2 Te and its substoichiometric counterpart, Cu 1.43 Te. We use Cu in CdTe as a case study to evaluate the accuracy of linear combination fitting using simulated standards, given that experimental standards for certain phases (e.g. Cu 1.43 Te) or defect structures (e.g. vacancies) cannot be readily obtained. We discuss how spectral features of the FEFF9-simulated standards, fitting ranges, and noise levels all dictate the accuracy of this type of analysis. We show that the greater the spectral difference between the two standards, the better the LCF is able to differentiate between the two structures and to tolerate experimental noise. Finally, we estimate the error of the fitted weights for different spectral features and noise levels and propose a framework to study local structures semi-quantitatively by using binary mixtures of FEFF9-simulated standards.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Bottom-Up Simulation, Reconstruction, and Quantification of Macromolecule Sequences from Experimental Polymerizations

Motivated by the canonical sequence–structure–function paradigm, tools to characterize chemical patterning in natural biomacromolecules, from proteins to nucleic acids, have grown exponentially in recent years. However, analogous strategies for synthetic macromolecules remain in nascent stages, complicated by sequence polydispersity and analytical limitations. To address this, we have developed a comprehensive and open-source Python package, PRISM (polymer rate insights and sequence modeling), an end-to-end workflow that provides a path from experimental kinetics measurements to quantitative and qualitative metrics for describing chemical patterning in stochastic polymers. First, a numerical integration strategy was constructed to simulate and fit experimental data from reversible addition–fragmentation chain transfer (RAFT) polymerization kinetics, enabling the facile estimation of relevant reactivity ratios. These ratios were then used in a mechanism-specific stochastic kinetic simulation strategy to simulate sequence ensembles corresponding to model systems spanning experimental copolymers, classes of statistical polymers (e.g., alternating, block, and gradient), and multiblock copolymers. Lastly, inspired by sequence homology metrics from bioinformatics, we introduce visualization strategies and quantitative metrics to facilitate comparisons of different sequence ensembles. As the sequence–structure–function paradigm becomes increasingly central in de novo design of synthetic macromolecules, this toolkit provides a first step toward accurate and representative sequence description and featurization.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Oxidized Sulfur Species in Slab Fluids as a Source of Enriched Sulfur Isotope Signatures in Arcs

Recycling of oxidized sulfur from subducting slabs to the mantle wedge provides simultaneous explanations for the elevated oxygen fugacity (fO 2 ) in subduction zones, their high hydrothermal and magmatic sulfur outputs, and the enriched sulfur isotopic signatures (i.e., δ 34 S > 0‰) of these outputs. However, a quantitative understanding of the abundance and speciation of sulfur in slab fluids consistent with high pressure experiments is lacking. Here we analyze published experimental data for anhydrite solubility in H 2 O-NaCl solutions to calibrate a high-pressure aqueous speciation model of sulfur within the framework of the deep earth water model. We characterize aqueous complexes, required to account for the high experimental anhydrite solubilities. We then use this framework to predict the speciation and solubility of sulfur in chemically complex fluids in equilibrium with model subducting mafic and ultramafic lithologies, from 2 to 3 GPa and 400 to 800°C at log fO 2 from FMQ-2 to FMQ+4. We show that sulfate complexes of calcium and sodium markedly enhance the stability of sulfate in moderately oxidized fluids in equilibrium with pyrite at fO 2 conditions of FMQ+1 to +2, causing large sulfur isotope fractionations up to 10‰ in the fluid relative to the slab. Such fluids could impart oxidized, sulfur-rich and high δ 34 S signatures to the mantle wedge that are ultimately transferred to arc magmas, without the need to invoke 34 S-rich subducted lithologies.

58 GEOSCIENCES↗

Suprathermal electron transport studies in radio-frequency-heated tokamak plasmas

This contribution reports on the study of suprathermal electron radial transport enhancement in the presence of electron-heating radio-frequency waves, such as electron-cyclotron waves or lower-hybrid waves. Since suprathermal electrons emit hard X-rays from Bremsstrahlung, experimental data from hard X-ray measurements are used to follow their dynamics. In particular, electron-cyclotron power modulation experiments performed in TCV show that this transport depends on the total electron-cyclotron power. These results are corroborated by experimentally constrained Fokker-Planck simulations [J. Cazabonne et al, Plasma Phys. Control. Fusion 65, 104001 (2023)]. Similar experiments have been performed in WEST with lower-hybrid waves, and are reported for the first time. Preliminary analyses show potential evidence of suprathermal electron transport, but no clear dependence on wave power nor photon energy at this stage.

Cazabonne, Jean [CEA, IRFM, Saint Paul Lez Durance↗

Modeling dark- and light-induced crystal structures and single-crystal optical absorption spectra of ruthenium-based complexes that undergo SO 2 -linkage photoisomerization

A family of coordination complexes of the type [Ru(SO 2 )(NH 3 ) 4 X] m+ Y n – (m, n = 1 or 2) exhibit optical switching capabilities in their single-crystal states. This striking effect is caused by the light-induced formation of SO 2 -linkage photoisomers, which are metastable if kept at suitably cool temperatures. We modeled the dark- and light-induced states of these large crystalline complexes via plane-wave (PW)- and molecular-orbital (MO)-based density functional theory (DFT) and time-dependent DFT in order to calculate their structural and optical properties; the calculated results are compared with experimental data. We show that the PW-DFT-based periodic models replicate the structural properties of these complexes more effectively than the MO-DFT-based molecular-fragment models, observing only small deviations in key bond lengths relative to the experimentally derived crystal structures. The periodic models were also found to more effectively simulate trends seen in experimental optical absorption spectra, with optical absorbance and coverage of the visible region increasing with the formation of the photoinduced geometries. The contribution of the metastable photoisomeric species more heavily focuses on the lower-energy end of the spectra. Spectra generated from the molecular-fragment models are limited by the geometry of the fragment used and the number of excited-state roots considered in those calculations. In general, periodic models outperform the molecular-fragment models owing to their ability to better appreciate the periodic phenomena that are present in these crystalline materials as opposed to MO approaches, which are finite methods. We thus demonstrate that PW-DFT-based periodic models should be considered as a more than viable method for simulating the optical and electronic properties of these single-crystal optical switches.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Validation of MARS-F modeling of plasma response to RMPs using internal measurements on DIII-D

The linear resistive plasma response model is validated against the plasma internal measurement data from DIII-D edge-localized mode (ELM) control experiments with applied resonant magnetic perturbation (RMP). Considered are DIII-D discharges where the n = 1, 2, and 3 (n is the toroidal mode number) RMP field was applied. Experimental data for the plasma boundary displacement, as well as the three-dimensional (3D) pressure perturbation in the edge pedestal region, are deduced from the vertical Thomson scattering (TS) system and the horizontal charge exchange recombination (CER) system on DIII-D. The linear response model produces results that are in reasonable quantitative agreement with the DIII-D internal measurements. The plasma boundary displacement of up to 15 mm is modeled, with the pedestal pressure perturbation reaching 3 kPa. As an important insight, the larger plasma displacement measured by the vertical TS system, as compared to that measured by the horizontal CER system, is due to the contribution from the tangential component of the plasma displacement to the former. This mixing of displacement components is also found to influence the sensitivity of the CER measurement comparisons. The results of this study provide further confidence in the linear resistive plasma response model for analyzing ELM control experiments.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

A transferable classical force field to describe glyme based lithium solvate ionic liquids

A non-polarizable force field for lithium (Li + ) and bis(trifluoromethanesulfonyl)imide (TFSI – ) ions solvated in diglyme at around 0.2 mol fraction salt concentration was developed based on ab initio molecular dynamics (AIMD) simulations and a modified polymer consistent force field model. A force–torque matching based scheme, in conjunction with a genetic algorithm, was used to determine the Lennard-Jones (LJ) parameters of the ion–ion and ion–solvent interactions. This force field includes a partial charge scaling factor and a scaling factor for the 1–4 interactions. The resulting force field successfully reproduces the radial distribution function of the AIMD simulations and shows better agreement compared to the unmodified force field. The new force field was then used to simulate salt solutions with glymes of increasing chain lengths and different salt concentrations. The comparison of the MD simulations, using the new force field, with experimental data at different salt concentrations and AIMD simulations on equimolar concentrations of the triglyme system demonstrates the transferability of the force field parameters to longer glymes and higher salt concentrations. Furthermore, the force field appears to reproduce the features of the experimental x-ray structure factors, suggesting accuracy beyond the first solvation shell, for equimolar salt solutions using both triglyme and tetraglyme as the solvent. Altogether, the new force field was found to accurately reproduce the molecular descriptions of LiTFSI-glyme systems not only at various salt concentrations but also with glymes of different chain lengths. Thus, the new force field provides a useful and accurate tool to perform in silico studies of this family of systems at the atomistic level.

25 ENERGY STORAGE↗