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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

An implicit particle code with exact energy and charge conservation for electromagnetic studies of dense plasmas

A collisional particle code based on implicit energy- and charge-conserving methods is presented. A modified version of the particle-suppressed Jacobian-Free Newton-Krylov method that can enhance the solver efficiency is introduced. Mathematically, it is shown that this new approach can be viewed as a fixed-point iteration method for the particle positions. The model can exactly conserve global energy and local charge and can efficiently use time steps larger than the plasma period. In conclusion, the algorithm's ability to simulate dense plasmas accurately and efficiently is quantified by simulating the dynamic compression of a plasma slab via a magnetic piston in 1D planar geometry.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Design of a neutron microscope based on Wolter mirrors

The predominant geometry for a neutron imaging experiment is that of a pinhole camera. Here, this is primarily due to the difficulty in focusing neutrons due to the weak refractive index, which is also strongly chromatic. Proof of concept experiments demonstrated that neutron image forming lenses based on reflective Wolter mirrors can produce quantitative, high spatial resolution neutron images while also increasing the time resolution compared to the conventional pinhole camera geometry. Motivated by these results, we report the design of a neutron microscope where two Wolter mirrors replace condensing and objective lenses, in direct analogy with typical visible light microscopes. Ray tracing results indicate that this system will yield 3 µm spatial resolution images with an acquisition time of order <1 s (10 4 faster than currently possible at this spatial resolution) with a field of view of about 5 mm in diameter.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2023

A sample of dust attenuation laws for Dark Energy Survey supernova host galaxies

Type Ia supernovae (SNe Ia) are useful distance indicators in cosmology, provided their luminosity is standardized by applying empirical corrections based on light-curve properties. One factor behind these corrections is dust extinction, which is accounted for in the color–luminosity relation of the standardization. This relation is usually assumed to be universal, which can potentially introduce systematics into the standardization. The “mass step” observed for SN Ia Hubble residuals has been suggested as one such systematic. We seek to obtain a more complete view of dust attenuation properties for a sample of 162 SN Ia host galaxies and to probe their link to the mass step. We inferred attenuation laws toward hosts from both global and local (4 kpc) Dark Energy Survey photometry and composite stellar population model fits. We recovered a relation between the optical depth and the attenuation slope, best explained by differing star-to-dust geometry for different galaxy orientations, which is significantly different from the optical depth and extinction slope relation observed directly for SNe. We obtain a large variation of attenuation slopes and confirm these change with host properties, such as the stellar mass and age, meaning a universal SN Ia correction should ideally not be assumed. Analyzing the cosmological standardization, we find evidence for a mass step and a two-dimensional “dust step”, both more pronounced for red SNe. Although comparable, the two steps are not found to be completely analogous. We conclude that host galaxy dust data cannot fully account for the mass step, using either an alternative SN standardization with extinction proxied by host attenuation or a dust-step approach.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Radiation driven Hohlraum using 2 ω for ICF implosions at the NIF

Radiation flux symmetry in laser-irradiated Hohlraum environments is difficult to model and control and relies on the details of plasma evolution and laser energy deposition in the harsh plasma-filled Hohlraum over the duration of the laser pulse. This study presents a conceptual design and assesses the feasibility of using lasers to create a radiation drive where the implosion symmetry relies mainly on radiation transport. In this design, the ends of a capsule containing Hohlraum are irradiated by drive laser beams that are shielded from the view of the capsule. This configuration enables the use of frequency doubled light that has a higher power and energy threshold for the current capability of NIF, up to 670 TW and ∼3.5 MJ. We estimate, using VISRAD benchmarked against HYDRA calculations, that the same drive conditions that are currently being achieved in hybridE experiments at the NIF 270–290 at the equator can be reached in this new geometry and large 6.4 mm diameter Hohlraums. The radiation drive asymmetries in this design can be mitigated by shimming the capsule ablator thickness or through tailoring the shape of the shielding to the laser spots.

Kritcher, A. L. (ORCID:0000000296941088)↗
DOE OSTI2025

Project Title: Demonstration High Temperature Superconducting NonPlanar Stellarator Magnet with Advanced Manufactured Assemblies

This is the final report for the project “Demonstration High Temperature Superconducting Non- Planar Stellarator Magnet with Advanced Manufactured Assemblies”, funded by DOE, and performed by Type One Energy from September, 2020, to March 2024 involving the Fusion Technology Institute at the University of Wisconsin–Madison, the Plasma Science and Fusion Center (PSFC) at the Massachusetts Institute of Technology (MIT) and Commonwealth Fusion Systems (CFS) to design and fabricate the first non-planar HTS (REBCO) coil for a high-field stellarator based on the SPARC tokamak’s VIPER cable concept. Stellarators at high fields make high-temperature superconducting magnets necessary for a compact fusion device. But the asymmetric and non-planar nature of its components, especially the magnets make it difficult for scalable producibility. To address these challenges, two promising technologies have emerged: advanced manufacturing (AM) for the supporting plates for forming the magnets, and high-temperature superconducting (HTS) cables inside the plates. AM has advanced enough to produce stellarator components with the necessary geometric complexity, size, and the precision, leading to potentially significant reductions in production time, cost, and waste. The cost of HTS tape has decreased dramatically, and progress in HTS planar magnet development has reached a point where it can be proposed for application to complex 3D non-planar magnets. The main objective of this project is to develop, demonstrate and pre-commercialize a novel, non-planar HTS coil shape that remains superconducting to achieve production scalable reductions in time and cost and performance. The proposed technology is based on the novel concept of a precision sub-scale HTS nonplanar coil assembly. This project focuses on the design, fabrication, material optimization of cable design, and validation and demonstration of the high current carrying capability of superconducting magnets and their support in a complex 3D shape needed for application to stellarator magnetic plasma confinement. The specific objectives of this research program include: (1) The successful application of metal AM to build a precision sub-scale HTS nonplanar coil, (2) An HTS cable and cross-section design that can conform to the required nonplanar coil shape (bend radii as tight as 10-cm) and remains superconducting at an engineering current density of 1.35 kA/cm 2 at 77 K and 1 tesla at the conductor (5 kA in the cable). To achieve the above challenging goals, we have formed a multidisciplinary research team consisting of members from Type One Energy and UW-Madison, MIT PSFC and CFS with complementary skills and strong facilities. The team worked collaboratively on fundamental and applied research on the following three major technical areas: (1) Design, fabrication, and optimization of non-planar HTS Cable The ultimate goal of the project is to determine if commercial REBCO tapes and additive manufacturing can be used to fabricate high field (≥ 10T) non-planar coils with tight bending radii (≃ 100mm) and with a degradation of the critical current (Ic) smaller than 20% with respect to the expected performance. We started with shorter length cable to evaluate the scalability of the production process and eventually reached multiple turns for higher magnetic fields. Our findings suggest that a stellarator coil system of a relevant size, characterized by its asymmetric and non-planar components, can be fabricated using a formed cable in plate method. This system can be simulated using a large-scale modeling approach. The use of hybrid modeling 3 techniques will be pivotal in reducing the complexity of the model and in assessing expected performance in designs. (2) Modeling and simulation of the non-planar HTS Cable Multiphysics simulations are performed using the commercial software and are carried out in self-field conditions, involving 2D and 3D models and twisted around one slot of twist-pitched VIPER cable. Multiphysics simulations are mainly focused on the coil for the critical current evaluation, the magnetic field map, self-Lorentz forces and mechanical, and magnetothermal behavior and the quench dynamics. The detailed model and prediction of the superconducting performance of a stellarator-relevant demonstration cable from numerical simulations supports the results from the actual testing backing the results. A detailed description and results are provided in the later sections. (3) Design, fabrication, and optimization of support for the non-planar HTS Cable The team developed an additive manufactured (AM) coil positioning plate that formed into the required non-planar geometry (with bend radii as tight as 10-cm) and to acceptable tolerances required for a stellarator magnet: (+0.25-mm from ideal on dimensions of coil positioning plates and up to +1-mm from ideal for position of wound coil). The plate materials is also included in this selection process from fabrication and 3D printing perspective and commensurate with eventual application to a fusion reactor. From the cost effectiveness point of view, the HTS coil and plate has the potential to cost less than that made in conventional methods with less waste (<75% waste) reducing time (<50%) and cost (<50%), especially as the AM field matures. The application of advanced manufacturing in the construction of the support plates will also lead to cost reduction, as the cables can be easily replaced, thereby making the assembly modular. With such high primary cost and time savings, high current densities and magnetic field, the funded R&D work has validated the designs, proven the feasibility, and characterized the performance of the HTS coil and plate assembly, paving the way for a relevant-size stellarator coil system.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Experimental Examination of Additively Manufactured Patterns on Structural Nuclear Materials for Digital Image Correlation Strain Measurements

Abstract Background There are a limited number of commercially available sensors for monitoring the deformation of materials in-situ during harsh environment applications, such as those found in the nuclear and aerospace industries. Such sensing devices, including weldable strain gauges, extensometers, and linear variable differential transformers, can be destructive to material surfaces being investigated and typically require relatively large surface areas to attach (> 10 mm in length). Digital image correlation (DIC) is a viable, non-contact alternative to in-situ strain deformation. However, it often requires implementing artificial patterns using splattering techniques, which are difficult to reproduce. Objective Additive manufacturing capabilities offer consistent patterns using programmable fabrication methods. Methods In this work, a variety of small-scale periodic patterns with different geometries were printed directly on structural nuclear materials (i.e., stainless steel and aluminum tensile specimens) using an aerosol jet printer (AJP). Unlike other additive manufacturing techniques, AJP offers the advantage of materials selection. DIC was used to track and correlate strain to alternative measurement methods during cyclic loading, and tensile tests (up to 1100 µɛ) at room temperature. Results The results confirmed AJP has better control of pattern parameters for small fields of view and facilitate the ability of DIC algorithms to adequately process patterns with periodicity. More specifically, the printed 100 μm spaced dot and 150 μm spaced line patterns provided accurate measurements with a maximum error of less than 2% and 4% on aluminum samples when compared to an extensometer and commercially available strain gauges. Conclusion Our results highlight a new pattern fabrication technique that is form factor friendly for digital image correlation in nuclear applications.

Novich, K. A. (ORCID:0000000204466022)↗
DOE OSTI2021

A Novel Approach for Bounding the Stress Experienced by the Core of Utility-Scale Printed Circuit Heat Exchangers Under Thermohydraulic Loads

Printed circuit heat exchangers (PCHEs) have rapidly gained popularity since being introduced nearly three decades ago, and they are currently widely deployed in the petrochemical and aviation industry. Their compactness, thermohydraulic efficiency, inherent suitability for high temperature/pressure fluids containment, and demonstrated durability are some of the reasons the nuclear industry is seeking to adopt this technology as well. However, the relatively strict nuclear-related regulatory design code, especially when classified as critical to the safety of the reactors, is posing challenges to adopting the technology. From stress analysis point of view, one undesirable feature of PCHEs is their geometrical complexity, which is implied by their multilength-scale features. As a result, a full-scale model of a utility-scale exchanger cannot simply be solved on a computer because meshing such components results in a vast number of degrees-of-freedom. Here, this work seeks to address the challenge of stress analyses to PCHEs by presenting a method to simplify the geometry of PCHE designs. The models proposed by this work can be practically analyzed on a standard computer and provide a path for implementing ASME design rules. The analyses presented herein are divided into five separate investigations. Each is carried out to incrementally simplify the analyzed model by addressing features such as the shapes of the flow passages, the complex distribution of stress in large components, the three-dimensionality of the stress and strain, the thermal stresses caused by thermohydraulic operation observed experimentally and more.

42 ENGINEERING↗
DOE OSTI2023

Topological aspects of matters and Langlands program

The Langlands program is a vast mathematical projection linking number theory and geometry. In high-energy physics, a connection with mirror symmetry has been suggested in string theory, but it has been little studied in low-energy physics. In the framework of the Langlands program, we present a unified description of the integer and fractional quantum Hall effect and the duality found in the fractal nature of the energy spectrum of two-dimensional Bloch electrons, statistical physics, and quantum computation. The new unified view of existing dualism presented in this paper raises the entirely new question of how each theory of physics is connected as a piece of the Langlands program.

Physics↗
DOE OSTI2021

Improved Localization Precision and Angular Resolution of a Cylindrical, Time-Encoded Imaging System From Adaptive Detector Movements

To the first order, the localization precision and angular resolution of a cylindrical, time-encoded imaging (c-TEI) system is governed by the geometry of the system. Improving either measure requires increasing the mask radius or decreasing the detector diameter, both of which are undesirable. Here, we propose an alternative option of repositioning the detector within the mask to increase the detector-to-mask distance in the direction of a source, thereby improving the localization precision and angular resolution in that direction. Since the detector-to-mask distance only increases for a small portion of the field of view (FOV), we propose implementing adaptive imaging where one leverages data collected during the measurement to optimize the system configuration. This article utilizes both simulations and experiments to set upper bounds on the potential gain from adaptive detector movements for one and two sources in the FOV. When only one source is present, adaptive detector movements can improve the localization precision and angular resolution by 20% for a source at 90 cm and by 32% for a far-field source. When two sources are present, adaptive detector movements can improve localization precision and angular resolution by up to 50% for sources that are ~10° apart (90 cm from the system). We experimentally verify these results through maximum likelihood estimation of the source position(s) and image reconstruction of point sources that are close together. As a demonstration of an adaptive imaging algorithm, we image a complex arrangement of special nuclear material at the Zero Power Physics Reactor facility at Idaho National Laboratory.

46 - INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AN↗
DOE OSTI2020

Beam impedance and heating analysis of the diagnostic stripline

In this work the heat transfer analysis has been performed for the stripline kicker, design of which is used at many accelerator facilities as a part of the transverse bunch-by-bunch feed-back system, including NSLS-II. The experimental data of the electrode temperature have been collected from a special diagnostic stripline designed with six infrared view ports. The temperature analysis is based on the power loss calculations and the loss factor computed by the 3-D electromagnetic simulation code GdfidL. To estimate the power loss, we analyze the real part of the longitudinal impedance and the loss factor for two different regimes. We use the ANSYS finite element code to correlate the temperature with the power loss. Lambertson and Shafer formalisms of the longitudinal and transverse beam impedances are discussed for the simplified stripline geometries. The required characteristic impedances and the geometric factors are determined analytically for the simplified geometries and compared with the results for the designed stripline geometry using the 2-D POISSON code by solving the Laplace’s equation in two dimensions. Lambertson’s equations are compared with numerical results. We introduce the frequency range, within which we can apply the analytical approach.

43 PARTICLE ACCELERATORS↗
DOE OSTI2025

Hydrologic Model Data for the East Fork Poplar Creek Watershed Simulated with the Advanced Terrestrial Simulator (ATS): Streamflow and Network Expansion–Contraction Dynamics

This dataset supports hydrologic modeling and stream network expansion–contraction analysis for the East Fork Poplar Creek (EFPC) Watershed in Tennessee. It includes a Jupyter notebook for model setup, model configuration files, simulation outputs, and derived products used to evaluate model performance and investigate stream dynamics under varying hydrologic conditions. The dataset was generated using the Watershed Workflow Python package and the Advanced Terrestrial Simulator (ATS), enabling integrated surface–subsurface hydrologic simulations using a stream-aligned mesh. Outputs include high-resolution time series of streamflow, active network length, water table depth, and related hydrologic variables. Also included are spatially explicit stream persistency indices and classifications of reaches as perennial or non-perennial. These data facilitate reproducibility and support further research on stream intermittency and variability in network extent.The model data archive is organized in following directories:1) model_setup_inputsContains the Watershed Workflow Jupyter notebooks (accessed through any open source code editor), selected input datasets, and resulting ATS input files, including XML files (access through any open source code editor), computational mesh (.exo files can be viewed using Paraview), and meteorological forcing files (.h5 files can be accessed through h5py python package and HDFView open source software). 2) model_outputsIncludes ATS simulation outputs relevant to this study. Time series of spatially integrated or averaged variables (e.g., streamflow, water table depth) are provided as CSV files. Select spatial fields (e.g., ponded depth and water table depth) are saved as pickled Python objects to reduce file size, and can be accessed through pickle package in Python. Key geometry objects from Watershed Workflow—such as the surface mesh and river tree—are also included to support analysis of streamflow persistency and expansion–contraction dynamics. These files can also be accessed through Watershed Workflow Python package.3) model_evaluationProvides observed streamflow time series and field survey-based flow regime classifications used to evaluate model performance. Jupyter notebooks for processing ATS outputs and comparing model predictions with observations to build confidence in the model prior to scientific analysis are also included.4) Q_L_relationshipsContains workflows for generating time series of discharge, active network length, and related hydrologic variables used in the stream network expansion–contraction analysis. Includes routines for delineating baseflow-dominated periods. For each catchment, notebooks and processed data (as pickled DataFrames accessed through Pandas Python package) are provided. 5) figure_scriptsProvides the Jupyter notebooks used to generate the figures presented in the paper.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Hard x-ray standing-wave photoemission study of the interfaces in a BiFeO$_3$/La$_{0.7}$Sr$_{0.3}$MnO$_3$ superlattice

Hybrid multiferroics such as BiFeO$_3$ (BFO) and La$_{0.7}$Sr$_{0.3}$MnO$_3$ (LSMO) heterostructures are highly interesting functional systems due to their complex electronic and magnetic properties. One of the key parameters influencing the emergent properties is the quality of interfaces, where varying interdiffusion lengths can give rise to different chemistry and distinctive electronic states. Here we report high-resolution depth resolved chemical and electronic investigation of BFO/LSMO superlattice using standing-wave hard X-ray photoemission spectroscopy in the first-order Bragg as well as near-total-reflection geometry. Our results show that the interfaces of BFO on top of LSMO are atomically abrupt, while the LSMO on top of BFO interfaces show an interdiffusion length of around 1.2 unit cells. The two interfaces also exhibit different chemical gradients, with the BFO/LSMO interface being Sr-terminated by a spectroscopically distinctive high binding energy component in Sr 2p core-level spectra, which is spatially contained within 1 unit cell from the interface. From the electronic point of view, unique valence band features were observed for bulk-BFO, bulk-LSMO and their interfaces. Our X-ray optical analysis revealed a unique electronic signature at the BFO/LSMO interface, which we attribute to the coupling between those respective layers. Valence band decomposition based on the Bragg-reflection standing-wave measurement also revealed the band alignment between BFO and LSMO layers. Our work demonstrates that standing-wave hard x-ray photoemission is a reliable non-destructive technique for probing depth-resolved electronic structure of buried layers and interfaces with sub-unit-cell resolution. Equivalent investigations can be successfully applied to a broad class of material such as perovskite complex oxides with emergent interfacial phenomena.

Martins, HP↗
DOE OSTI2022

Dynamics of the gold–silicon eutectic reaction studied at limited length scales using in situ $\mathrm{TEM}$ and $\mathrm{STEM}$

We report the dynamics of the gold–silicon eutectic reaction in limited dimensions were studied using in situ transmission electron microscopy and scanning transmission electron microscopy heating experiments. The phase transformation, viewed in both plan-view and cross-section of the film, occurs through a complex combination of dislocation and grain boundary motion and diffusion of silicon along gold grain boundaries, which results in a dramatic change in the microstructure of the film. The conversion observed in cross-section shows that the eutectic mixture forms at the Au–Si interface and proceeds into the Au film at a discontinuous growth rate. This complex process can lead to a variety of microstructures depending on sample geometry, heating temperature, and the ratio of gold to silicon which was found to have the largest impact on the eutectic microstructure. The eutectic morphology varied from dendrites to hollow rectangular structures to Au–Si eutectic agglomerates with increasing silicon to gold ratio.

36 MATERIALS SCIENCE↗
DOE OSTI2021

String Theory, the Dark Sector, and the Hierarchy Problem

We discuss dark energy, dark matter and the hierarchy problem in the context of a general non-commutative formulation of string theory. In this framework dark energy is generated by the dynamical geometry of the dual spacetime while dark matter, on the other hand, comes from the degrees of freedom dual to the visible matter. This formulation of string theory is sensitive both to the IR and UV scales and the Higgs scale is radiatively stable by being a geometric mean of radiatively stable UV and IR scales. We also comment on various phenomenological signatures of this novel approach to dark energy, dark matter and the hierarchy problem. We find that this new view on the hierarchy problem is realized in a toy model based on a non-holomorphic deformation of the stringy cosmic string. Finally, we discuss a proposal for a new non-perturbative formulation of string theory, which sheds light on M theory and F theory, as well as on supersymmetry and holography.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Parameter development and characterization of laser powder directed energy deposition of Nb – Alloy C103 for thin wall geometries

This work focuses on the parameter development and microstructural characterization of Nb-based alloy C103 for thin wall structures produced via laser powder – directed energy deposition (LP – DED). Laser power and scanning speeds were varied as part of a design of experiments to identify adequate print parameters. Combinations were evaluated for relative density, porosity, and geometrical accuracy. A combination of a laser power of 1420 W and scanning speed of 14 mm/s resulted in a relative density >99%, exhibited a consistent weld bead profile and was used for further microstructural evaluation. A mix of optical and scanning electron microscopy (SEM) revealed small, slightly elongated grains along the edges and large epitaxial grains in the central region along the Build – Transverse view. Scanning electron microscopy (SEM) and energy dispersive spectroscopy (EDS) analysis revealed Hf rich columnar cells in the center that transition into an evenly spaced cellular structure towards the edges of the built sample. Electron backscatter diffraction (EBSD) scans show a sharp [001] texture when looking at the cross section of the sample along the build direction. The Build – Scan view revealed a zig – zag pattern that follows the back – and – forth deposition strategy that was used. Finally, microhardness measurements were taken in the as – built (AB) and stress relieved (SR) conditions to baseline preliminary mechanical properties. The AB condition exhibited a large amount of scatter in the data and averages up to 11% larger than the SR condition. The reduction in scatter upon applying the SR cycle are indicative of a large concertation of dislocations present in the AB condition.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Time Resolution Measurements of EJ-232Q With Single- and Dual-Sided Readouts

In view of its importance to applications in high energy physics, nuclear security, and time-of-flight PET, the time resolution of 0.5% benzophenone-quenched EJ-232Q plastic scintillators of various lengths was studied using a fast waveform digitizer and fast PMTs. The scintillator sizes were 5 mm × 5 mm × 10, 25, 50, 75, or 100 mm. First, the timing measurements were performed by using a single PMT reading out one end. The degradation in time resolution with increasing scintillator length was studied. The irradiation geometry was also observed to have a non-negligible impact on the time resolution due to the variation of depth-of-interaction positions, especially for the scintillators with a high aspect ratio. Second, two PMTs were employed for a dual-sided readout. This readout together with the mean time method was demonstrated to be an effective approach to improve the timing performance since the depth-of-interaction-related effect was considerably mitigated. A time resolution of 79 ± 1 ps (full-width at half-maximum) has been achieved for the 5 × 5 × 10 mm 3 scintillator. The 5 × 5 × 100 mm 3 scintillator can still provide a time resolution as good as 172 ± 1 ps. Here, the energy range used for each was between 340 keVee and 450 keVee. In addition, the time information from individual PMTs in a dual-sided readout was able to show a time resolution almost identical to that determined with the mean-time-based technique after correcting for the depth-of-interaction variation for the 100 mm long scintillator.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2026

A perspective on the electronic instabilities in kagome AV 3 Sb 5

The electronic properties of solids are strongly shaped by lattice geometry. A prime example is the kagome lattice, whose band structure features van Hove singularities (vHS), flat bands, and Dirac crossings. These characteristics naturally promote strong electronic correlations. In the kagome metals AV 3 Sb 5 , the Fermi level lies close to kagome-derived vHS, placing the system in a regime of heightened electronic susceptibility and correlation-driven instabilities. In this Perspective, we discuss the electronic instabilities observed experimentally in AV 3 Sb 5 , outline the physical pictures that we find most compelling, and share our views on the current excitement, open debates, and future opportunities in these materials. We view AV 3 Sb 5 as a uniquely clean platform for exploring how multiple correlated phases coexist, compete, and intertwine on a single Fermi surface, offering a level of conceptual richness comparable to that of the cuprates. Although a lot of information about AV 3 Sb 5 has been collected in recent years, we still lack a clear understanding of each of its electronic phases or their interplay. Furthermore this Perspective aims to expose the status of the field and cajole a communal effort toward a unified physical description of these compounds.

Yeh, Eric C. H. [University of California, Los Ang↗
DOE OSTI2024

An experimental and computational view of the photoionization of diol–water clusters

In the interstellar medium, diols and other prebiotic molecules adsorb onto icy mantles surrounding dust grains. Water in the ice may affect the reactivity and photoionization of these diols. Ethylene glycol (EG), 1,2-propylene glycol, and 1,3-propylene glycol clusters with water clusters were used as a proxy to study these interactions. The diol–water clusters were generated in a continuous supersonic molecular beam, photoionized by synchrotron-based vacuum ultraviolet light from the Advanced Light Source, and subsequently detected by reflectron time-of-flight mass spectrometry. The appearance energies for the detected clusters were determined from the mass spectra, collected at increasing photon energy. Clusters of both diol fragments and unfragmented diols with water were detected. The lowest energy geometry optimized conformers for the observed EG–water clusters and EG fragment–water clusters have been visualized using density functional theory (DFT), providing insight into hydrogen bonding networks and how these affect fragmentation and appearance energy. As the number of water molecules clustered around EG fragments (m/z 31 and 32) increased, the appearance energy for the cluster decreased, indicating a stabilization by water. This trend was supported by DFT calculations. Fragment clusters from 1,2-propylene glycol exhibited a similar trend, but with a smaller energy decrease, and no trend was observed from 1,3-propylene glycol. In conclusion, we discuss and suggest that the reactivity and photoionization of diols in the presence of water depend on the size of the diol, the location of the hydroxyl group, and the number of waters clustered around the diol.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗