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At least 127 records · Page 7

Explainable machine learning of the underlying physics of high-energy particle collisions

We present an implementation of an explainable and physics-aware machine learning model capable of inferring the underlying physics of high-energy particle collisions using the information encoded in the energy-momentum four-vectors of the final state particles. We demonstrate the proof-of-concept of our White Box AI approach using a Generative Adversarial Network (GAN) which learns from a DGLAP-based parton shower Monte Carlo event generator. The constrained generator network architecture mimics the structure of a parton shower exhibiting similarities with Recurrent Neural Networks (RNNs). We show, for the first time, that our approach leads to a network that is able to learn not only the final distribution of particles, but also the underlying parton branching mechanism, i.e. the Altarelli-Parisi splitting function, the ordering variable of the shower, and the scaling behavior. While the current work is focused on perturbative physics of the parton shower, we foresee a broad range of applications of our framework to areas that are currently difficult to address from first principles in QCD. Examples include nonperturbative and collective effects, factorization breaking and the modification of the parton shower in heavy-ion, and electron-nucleus collisions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

EVAP: A two-photon imaging tool to study conformational changes in endogenous Kv2 channels in live tissues

A primary goal of molecular physiology is to understand how conformational changes of proteins affect the function of cells, tissues, and organisms. Here, we describe an imaging method for measuring the conformational changes of the voltage sensors of endogenous ion channel proteins within live tissue, without genetic modification. We synthesized GxTX-594, a variant of the peptidyl tarantula toxin guangxitoxin-1E, conjugated to a fluorophore optimal for two-photon excitation imaging through light-scattering tissue. We term this tool EVAP (Endogenous Voltage-sensor Activity Probe). GxTX-594 targets the voltage sensors of Kv2 proteins, which form potassium channels and plasma membrane–endoplasmic reticulum junctions. GxTX-594 dynamically labels Kv2 proteins on cell surfaces in response to voltage stimulation. To interpret dynamic changes in fluorescence intensity, we developed a statistical thermodynamic model that relates the conformational changes of Kv2 voltage sensors to degree of labeling. We used two-photon excitation imaging of rat brain slices to image Kv2 proteins in neurons. We found puncta of GxTX-594 on hippocampal CA1 neurons that responded to voltage stimulation and retain a voltage response roughly similar to heterologously expressed Kv2.1 protein. Our findings show that EVAP imaging methods enable the identification of conformational changes of endogenous Kv2 voltage sensors in tissue.

59 BASIC BIOLOGICAL SCIENCES↗

Measurement of Sequential ϒ Suppression in Au + Au Collisions at $\sqrt{s_{NN}}$ = 200 GeV with the STAR Experiment

We report on measurements of sequential ϒ suppression in Au+Au collisions at $\sqrt{s_{NN}}$ = 200 GeV with the STAR detector at the Relativistic Heavy Ion Collider (RHIC) through both the dielectron and dimuon decay channels. In the 0%–60% centrality class, the nuclear modification factors (𝑅 𝐴⁢𝐴 ), which quantify the level of yield suppression in heavy-ion collisions compared to 𝑝 + 𝑝 collisions, for ϒ⁡(1⁢𝑆) and ϒ⁡(2⁢𝑆) are 0.40 ± 0.03⁢(stat) ± 0.03⁢(sys) ± 0.09⁢(norm) and 0.26 ± 0.08⁢(stat) ± 0.02⁢(sys) ± 0.06⁢(norm), respectively, while the upper limit of the ϒ⁡(3⁢𝑆) 𝑅 𝐴⁢𝐴 is 0.17 at a 95% confidence level. This provides experimental evidence that the ϒ⁡(3⁢𝑆) is significantly more suppressed than the ϒ⁡(1⁢𝑆) at RHIC. The level of suppression for ϒ⁡(1⁢𝑆) is comparable to that observed at the much higher collision energy at the Large Hadron Collider. Furthermore, these results point to the creation of a medium at RHIC whose temperature is sufficiently high to strongly suppress excited ϒ states.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Tin–Lead Liquid Metal Alloy Source for Focused Ion Beams

Focused Ion Beam (FIB) systems are increasingly utilized in nanotechnology for nanostructuring, surface modification, doping, and rapid prototyping. Recently, their potential for quantum applications has been explored, leveraging FIB’s direct-write capabilities for in situ single ion implantation, which is crucial for fabricating single photon emitters. Color centers in diamond can function as qubits and are of particular interest due to their capacity to store and transmit quantum information. While Group-IV color centers exhibit high brightness, they require low temperatures to retain coherence. However, lead-vacancy in diamond (PbV) operates at the higher end (4 K) of this temperature spectrum due to larger ground-state splitting, making them particularly interesting. In this context, our study presents results for lead (Pb)-containing alloys with eutectic points below 600 °C and results on using tantalum (Ta) and titanium (Ti) as emitter materials for a Pb liquid metal alloy ion source. We show that a standard FIB system is able to resolve the different Pb isotopes and achieve nanoscale spot sizes, as required for quantum information science applications.

color center↗

Rechargeable alkaline zinc–manganese oxide batteries for grid storage: Mechanisms, challenges and developments

Rechargeable alkaline Zn–MnO 2 (RAM) batteries are a promising candidate for grid-scale energy storage owing to their high theoretical energy density rivaling lithium-ion systems (~400 Wh/L), relatively safe aqueous electrolyte, established supply chain, and projected costs below $100/kWh at scale. In practice, however, many fundamental chemical and physical processes at both electrodes make it difficult to achieve commercially competitive energy density and cycle life. In this paper, we present a detailed and timely analysis of the constituent materials, current commercial status, electrode processes, and performance-limiting factors of RAM batteries. We also examine recently reported strategies in RAM and related systems to address these issues through additives and modifications to the electrode materials and electrolyte, special ion-selective separators and/or coatings, and unconventional cycling protocols. We conclude with a critical summary of these developments and discussion of how future studies should be focused toward the goal of energy-dense, scalable, and cost-effective RAM systems.

25 ENERGY STORAGE↗

High-Sensitivity Low-Energy Ion Spectroscopy with Sub-Nanometer Depth Resolution Reveals Oxidation Resistance of MoS 2 Increases with Film Density and Shear-Induced Nanostructural Modifications of the Surface

For decades, density has been attributed as a critical aspect of the structure of sputter-deposited nanocrystalline molybdenum disulfide (MoS 2 ) coatings impacting oxidation resistance and wear resistance. Despite its importance, there are few examples in the literature that explicitly investigate the relationship between the density and oxidation behaviors of MoS 2 coatings. Aging and oxidation are primary considerations for the use of MoS 2 coatings in aerospace applications as they inevitably experience prolonged storage in water and oxygen-rich environments prior to use. Oxidation that is either limited to the first few nanometers or through the bulk of the coating can result in seizure due to high initial coefficients of friction or component failure from excessive wear. High-sensitivity low-energy ion spectroscopy (HS-LEIS) and Rutherford backscattering spectrometry (RBS) are both used to understand the extent of oxidation throughout the first ~10 nanometers of the surface of pure sputtered nanocrystalline MoS 2 coatings after high-temperature aging and how it is impacted by the density of coatings as measured by RBS. Results show that low-density coatings (ρ = 3.55 g/cm 3 ) exhibit a more columnar microstructure and voiding, which act as pathways for oxidative species to penetrate and interact with edge sites, causing severe surface and subsurface oxidation. Furthermore, HS-LEIS of surfaces sheared prior to oxidation reveals that the oxidation resistance of low-density MoS 2 coatings can be significantly improved by shear-induced reorientation of the surface microstructure to a basal orientation and elimination of pathways for oxygen into the bulk through compaction of surface and subsurface voids.

36 MATERIALS SCIENCE↗

LAMP Technical Readiness Evaluation Report: LAMP-ENG-RPT-003 (Revision 2)

An internal preliminary evaluation of Critical Technology Elements (CTEs) for the LANSCE Modernization Project (LAMP) was completed in 2023. This included determining corresponding Technical Readiness Levels (TRLs) for all subsystems using the criteria of DOE G 413.3-4A, Technical Readiness Assessment Guide. This revised report includes a summary of the recent design modifications required to meet the project Key Performance Requirements (KPPs), some of which may reduce technical risks to the project. These recent design modifications are based on the LAMP Conceptual Design which is the design evaluated in this document and include: • Further optimization of the low-energy and medium-energy beam transport regions (LEBT and MEBT, respectively), including relocation of various functional elements (i.e. choppers, kickers, and bunchers). • An additional 100-keV H - ion source to separate ion-source function based on beam delivery requirements. • A high-repetition-rate pulsed kicker magnet to select/merge the two H - ion beams into a common low-energy beam transport. • Modification and further optimization to a more conventional 3-MeV Radio Frequency Quadrupole (RFQ) design. Performance of the RFQ has been optimized to deliver the required three types of beams while meeting the project Key Performance Parameters (KPPs). • The addition of a second chopper in the medium-energy beam transport (MEBT) line to reduce the required pulser voltages.

43 PARTICLE ACCELERATORS↗

Optical and mass-spectral characterization of mixed-gas flowing atmospheric-pressure afterglow sources

Plasma-based ambient desorption/ionization (ADI) sources for mass spectrometry (MS) often use helium as the primary discharge gas due to the large reaction cross section of excited helium species with atmospheric gases, which ultimately leads to efficient reagent-ion formation. However, some studies have shown that mixed-gas plasmas provide unique advantages. For instance, our group showed that a helium-oxygen flowing atmospheric-pressure afterglow (He:O 2 -FAPA) source yielded enhanced ion signals for small polar analytes, but compounds with aromatic rings underwent chemical modification to produce pyrylium species. Here, it is shown that the addition of H 2 to the helium FAPA gas significantly decreased the reagent-ion signals, but analyte-ion signal was not affected to the same degree. In addition, mass spectra obtained with He:H 2 -FAPA were chemically cleaner with fewer ions stemming from analyte species and produced less oxidation of analytes. Addition of nitrogen increased the abundance of negative reagent ions (e.g., NO 2 - and NO 3 - ) which led to enhanced ion signal for RDX. To better understand these unique advantages of a mixed-gas FAPA, the impact of molecular-gas (O 2 , N 2 , or H 2 ) addition on the optical-emission spectra from the discharge was also measured. Spatially resolved emission was obtained from the anode- and negative-glow regions. In general, addition of small fractions (~0.1%) of molecular gases decreased helium and OH emission intensities. Atomic oxygen and hydrogen emission increased with the addition of O 2 and H 2 , respectively. Furthermore, emission characteristics of N 2 , N 2 + , and NO with respect to molecular gas composition on He-FAPA were measured. Finally, fundamental plasma parameters, such as OH rotational temperature (T rot ), were also calculated for these mixed-gas systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Tailoring the Coordination Micro‐Environment in Nanotraps for Efficient Platinum/Palladium Separation

Abstract Recovering platinum group metals from secondary resources is crucial to meet the growing demand for high‐tech applications. Various techniques are explored, and adsorption using porous materials has emerged as a promising technology due to its efficient performance and environmental beingness. However, the challenge lies in effectively recovering and separating individual platinum group metals (PGMs) given their similar chemical properties. Herein, a breakthrough approach is presented by sophisticatedly tailoring the coordination micro‐environment in a series of aminopyridine‐based porous organic polymers, which enables the creation of platinum‐specific nanotraps for efficient separation of binary PGMs (platinum/palladium). The newly synthesized POP‐o2NH 2 ‐Py demonstrates record uptakes and selectivity toward platinum over palladium, with the amino groups adjacent to the pyridine moieties being vital in improving platinum binding performance. Further breakthrough experiments underline its remarkable ability to separate platinum and palladium. Spectroscopic analysis reveals that POP‐o2NH 2 ‐Py offers a more favorable coordination fashion to platinum ions compared to palladium ions owing to the greater interaction between N and Pt 4+ and stronger intramolecular hydrogen bonding between the amino groups and four coordinating chlorines at platinum. These findings underscore the importance of fine‐tuning the coordination micro‐environment of nanotraps through subtle modifications that can greatly enhance the selectivity toward the desired metal ions.

Chemistry↗

A Cartesian-diffusion Langevin method for hybrid kinetic-fluid Coulomb scattering in particle-in-cell plasma simulations

A novel, drag-diffusion Langevin method of hybrid, kinetic-fluid Coulomb scattering in plasmas is presented. Unlike previous methods, the frictional drag is always applied in the simulation frame of reference. The velocity-space diffusion is performed in the stationary-fluid frame of reference when anisotropic, and in the laboratory frame when isotropic. While the general method is mass-ratio independent, we focus on interactions of kinetic-ions and fluid-electrons to show first-order modifications to the electron velocity distribution function that are an important correction for the accurate calculation of electric resistivity. Inclusion of sub-cycling and a limit to the maximum collision frequency is shown to allow for arbitrarily large timesteps without numerical failure. Here the Langevin method is compared with a grid-based binary method and found to require a much less restrictive timestep in cases of ion–electron slowing and temperature equilibration; this finding differs from previous work and is dependent on the mass ratio.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Disentangling jet modification in jet simulations and in Z+jet data

The selection of jets in heavy-ion collisions based on their p T after jet quenching is known to bias towards jets that lost little energy in the quark-gluon plasma. In this work, we study and quantify the impact of this selection bias on jet substructure observables so as to isolate effects caused by the modification of the substructure of jets by quenching. We do so at first in a simplified Monte Carlo study in which it is possible to identify the same jet before and after quenching. We show explicitly that jets selected based on their quenched (i.e. observable) p T have substantially smaller fractional energy loss than those selected based on the p T that they would have had in the absence of any quenching. This selection bias has a large impact on jet structure and substructure observables. As an example, we consider the angular separation ΔR of the hardest splitting in each jet, and find that the ΔR distribution of the (biased) sample of jets selected based upon their quenched p T is almost unmodified by quenching. In contrast, quenching causes dramatic modifications to the ΔR distribution of a sample of jets selected based upon their unquenched p T , with a significant enhancement at larger ΔR coming from the soft particles originating from the wake of the jet in the quark-gluon plasma. The jets which contribute to this enhancement are those which have lost the most energy and which were, therefore, left out of the sample selected after quenching. In a more realistic study, we then show that the same qualitative effects can all be observed in Z+jet events. Selecting jets in such events based on either the jet p T or the Z-boson p T provides an experimentally accessible way to quantify the effects of selection biases in jet observables and separate them from the modification of jet substructure caused by quenching. Selecting Z+jet events based upon the jet p T yields a ΔR distribution that appears almost unmodified whereas selecting Z+jet events based upon the Z-boson p T reveals a significant modification to the ΔR-distribution caused by quenching, once again arising from the wakes of those jets that lose more energy.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Response of ZrC to swift heavy ion irradiation

Zirconium carbide (ZrC) is commonly used for energy sector research, as well as a surrogate for the proposed advanced nuclear fuel candidate uranium carbide. Here this study investigates structural modifications to nanocrystalline and microcrystalline ZrC resulting from dense electronic excitations induced by swift heavy ion exposure. Samples were irradiated with 946 MeV Au ions to various fluences up to 6 × 10 13 ions cm –2 and characterized using synchrotron-based x-ray diffraction. The evolution of the unit-cell parameter and heterogeneous microstrain were evaluated as a function of fluence and compared with those of nanocrystalline and microcrystalline CeO 2 (a surrogate for UO 2 fuel) irradiated under identical conditions. Distinct differences were observed in the radiation responses of the carbide and oxide across both grain sizes. Most notably, microcrystalline ZrC exhibits swelling characterized by two distinct regimes, which does not result in saturation at the ion fluences achieved. This contrasts with CeO 2 , which exhibits the well-documented direct-impact defect accumulation mechanism, reaching a steady-state saturation of swelling at higher fluences. Nanocrystalline CeO 2 undergoes more pronounced swelling compared with microcrystalline CeO 2 , in contrast to nanocrystalline ZrC, which exhibits only minimal unit-cell changes. These results demonstrate that swift heavy ion-induced structural changes can be quite different in carbides and oxides, which must be considered when extrapolating fission-fragment type damage in current fuels to advanced fuels.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Realistic Ion Dynamics through Charge Renormalization in Nonaqueous Electrolytes

While many practically important electrolytes contain lithium ions, interactions of these ions are particularly difficult to probe experimentally because of their small X-ray and neutron scattering cross sections and large neutron absorption cross sections. Molecular dynamics (MD) is a powerful tool for understanding the properties of nonaqueous electrolyte solutions from the atomic level, but the accuracy of this computational method crucially depends on the physics built into the classical force field. In this study, we demonstrate that several force fields for lithium bistriflimide (LiTFSI) in acetonitrile yield a solution structure that is consistent with the neutron scattering experiments, yet these models produce dramatically different ion dynamics in solution. Such glaring discrepancies indicate that inadequate representation of long-range interactions leads to excessive ionic association and ion-pair clustering. We show that reasonable agreement with the experimental observations can be achieved by renormalization of the ion charges using a “titration” method suggested herewith. This simple modification produces realistic concentration dependencies for ionic diffusion and conductivity in <2 M solutions, without loss in quality for simulation of the structure.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Inclusive jet and hadron suppression in a multistage approach

We present a new study of jet interactions in the quark-gluon plasma created in high-energy heavy-ion collisions, using a multistage event generator within the jetscape framework. We focus on medium-induced modifications in the rate of inclusive jets and high transverse momentum (high-p T ) hadrons. Scattering-induced jet energy loss is calculated in two stages: a high virtuality stage based on the matter model, in which scattering of highly virtual partons modifies the vacuum radiation pattern, and a second stage at lower jet virtuality based on the LBT model, in which leading partons gain and lose virtuality by scattering and radiation. Coherence effects that reduce the medium-induced emission rate in the matter phase are also included. The TRENTO model is used for initial conditions, and the (2 + 1)dimensional VISHNU model is used for viscous hydrodynamic evolution. Jet interactions with the medium are modeled via 2-to-2 scattering with Debye screened potentials, in which the recoiling partons are tracked, hadronized, and included in the jet clustering. Holes left in the medium are also tracked and subtracted to conserve transverse momentum. Calculations of the nuclear modification factor (R AA ) for inclusive jets and high-p T hadrons are compared to experimental measurements at the BNL Relativistic Heavy Ion Collider (RHIC) and the CERN Large Hadron Collider (LHC). Within this framework, we find that with one extra parameter which codifies the transition between stages of jet modification—along with the typical parameters such as the coupling in the medium, the start and stop criteria, etc.—we can describe these data at all energies for central and semicentral collisions without a rescaling of the jet transport coefficient q.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

QCD factorization and universality of jet cross sections in heavy-ion collisions

In this work, we review a recently proposed phenomenological framework to establish the notions of QCD factorization and universality of jet cross sections in the heavy-ion environment. First results of a global analysis of the nuclear modification factor of inclusive jets are presented where we extract medium modified jet functions using a Monte Carlo sampling approach. We observe that gluon jets are significantly more suppressed than quark jets. In addition, we study the jet radius dependence of the inclusive jet cross section in heavy-ion collisions and comment on a recent measurement from CMS. By considering for example jet substructure observables it will be possible to test the universality of the extracted medium jet functions. We thus expect that the presented results will eventually allow for extractions of medium properties with a reduced model bias.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Electronic Structure Distortions in Chromium Chelates Impair Redox Kinetics in Flow Batteries

Aminopolycarboxylate chelates are emerging as a promising class of electrolyte materials for aqueous redox flow batteries, offering tunable redox potentials, solubility, and pH stability through careful selection of ligands and transition metal ions. Despite their potential, the impact of molecular structure modifications on the electronic and electrochemical properties of these chelates remains underexplored. Here, in this study, we examine how introducing a hydroxyl group, often employed for its solubilizing properties, to the backbone of CrPDTA, a reference chelate material, significantly changes the thermodynamics and kinetics of the chelate's redox process. We correlate changes in molecular and electronic structures to different electrochemical responses resulting from the hydroxyl addition and show that the introduction of this functional group leads to a distortion in the octahedral coordination of chromium. Furthermore, increased anisotropic spin density and nonintegral oxidation state changes in the Cr metal center result in a larger barrier for electron transfer in CrPDTA‐OH. It is demonstrated that preserving a hexacoordinate chelate structure across a broad pH range is crucial for efficient flow battery application and it is emphasized that ligand modifications must avoid distorting the octahedral coordination of the transition metal.

25 ENERGY STORAGE↗

High-throughput and high-performance lithium-ion batteries via dry processing

A scalable powder-to-electrode dry processing strategy mainly based on powder dry mixing and rolling/calendering is rationally designed. The dry processed electrodes show lower tortuosity compared to that of conventional slurry-based electrodes. The dry-processed high-loading graphite anodes (6.6 mAh cm -2 ) and LiNi 0.6 Mn 0.2 Co 0.2 O 2 cathodes (6.0 mAh cm -2 ) exhibit promising electrochemical performance in half-cells and full-cells. The full-cells with both electrodes from dry processing demonstrates superb rate performance to their counterpart with conventional slurry-based electrodes and delivers of capacity retentions of 74.1 % and 63.6 % over 400 and 800 cycles, respectively. Notably, the initial Coulombic efficiency of the dry processed graphite anodes is low ascribed to polytetrafluoroethylene binder. Finally, the results suggest that dry processing is promising for future lithium-ion battery manufacturing and also pinpoint the needs of modification for the polytetrafluoroethylene binder in the graphite anodes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗