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DOE OSTI2015

HEARTBEAT STARS: SPECTROSCOPIC ORBITAL SOLUTIONS FOR SIX ECCENTRIC BINARY SYSTEMS

We present multi-epoch spectroscopy of “heartbeat stars,” eccentric binaries with dynamic tidal distortions and tidally induced pulsations originally discovered with the Kepler satellite. Optical spectra of six known heartbeat stars using the Wyoming Infrared Observatory 2.3 m telescope allow measurement of stellar effective temperatures and radial velocities from which we determine orbital parameters including the periods, eccentricities, approximate mass ratios, and component masses. These spectroscopic solutions confirm that the stars are members of eccentric binary systems with eccentricities e > 0.34 and periods P = 7–20 days, strengthening conclusions from prior works that utilized purely photometric methods. Heartbeat stars in this sample have A- or F-type primary components. Constraints on orbital inclinations indicate that four of the six systems have minimum mass ratios q = 0.3–0.5, implying that most secondaries are probable M dwarfs or earlier. One system is an eclipsing, double-lined spectroscopic binary with roughly equal-mass mid-A components (q = 0.95), while another shows double-lined behavior only near periastron, indicating that the F0V primary has a G1V secondary (q = 0.65). This work constitutes the first measurements of the masses of secondaries in a statistical sample of heartbeat stars. The good agreement between our spectroscopic orbital elements and those derived using a photometric model support the idea that photometric data are sufficient to derive reliable orbital parameters for heartbeat stars.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2023

MARSAME Radiological Release Report for Weapons Facility Operations #4 Decontamination and Demolition Project: TA-14-0005, TA-15-0009, TA-15-0202, TA-15-0233, TA-36-0019

Environmental Protection and Compliance, Environmental Stewardship (EPC-ES) has identified materials associated with Weapons Facility Operations (WFO) #4 that meet the criteria for unrestricted release to the public under Department of Energy (DOE) Order 458.1, Radiation Protection for the Public and the Environment (DOE, 2020) and materials in one building that do not meet the criteria for unrestricted release and are to be treated as low level waste (LLW). These conclusions are based on the known history of the buildings combined with radiation survey data data collected in 2022 and 2023. The findings are consistent with DOE Order 458.1 and Los Alamos National Laboratory (LANL) Functional Series Document EPC-ES-FSD-004, Environmental Radiation Protection (LANL, 2021). Sampling and data analysis, as described in this report, were sufficient to meet measurement quality objectives (MQOs) under the Multi-Agency Radiation Survey and Assessment of Materials and Equipment (MARSAME) manual (NUREG, 2009) and LANL procedures (LANL, 2020). Final approvals for waste disposition will come from LANL’s Waste Management Program. The scope of this final release report includes Technical Area (TA) 14 Building 5 (TA-14-0005), TA-15 Buildings 9, 202, and 233 (TA-15-0009/0202/0233), and TA-36 Building 19 (TA-36-0019). MARSAME provides guidance on statistical sampling for residual radionuclides in bulk materials; smaller, miscellaneous items can be released via the release procedures outlined in LANL Policy 121 Radiation Protection (LANL, 2023).

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2019

MARSAME Release Report for TA46 Building 1

Environmental Protection and Compliance, Environmental Stewardship (EPC-ES) has identified materials associated with technical area 46, Building 1 (TA-46-001) that meet the criteria for unrestricted release to the public under Department of Energy (DOE) Order 458.1 Radiation Protection for the Public and the Environment (DOE 2013). We have also identified materials in certain rooms, e.g., ventilation systems and liquid drains and piping, which do not meet the criteria for unrestricted release and are to be treated as Low Level Waste (LLW). These conclusions are based on the known history of the structures combined with radiation survey data collected in 2018, and findings are consistent with DOE Order 458.1 and Los Alamos National Laboratory (LANL) Functional Series Document EPC-ES-FSD-004, Environmental Radiation Protection (LANL 2017). Sampling and data analysis, as described in this report, were sufficient to meet measurement quality objectives under the Multi-Agency Radiation Survey and Assessment of Materials and Equipment (MARSAME) manual (MARSAME 2009) and LANL procedures (LANL 2015). Final approvals for waste disposition will come from LANL’s Waste Management Program. The scope of this final release report includes structure TA-46-001. Floorplans for building 46-001 are provided in Figures 2 through 4. Metal materials included in this report are not subject to the DOE metal moratorium. While MARSAME provides guidance on statistical sampling for residual radionuclides in bulk materials, smaller miscellaneous items can be released via the release procedures outlined in LANL Policy 121 Radiation Protection (LANL 2018).

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2020

Persistent Protein Motions in a Rugged Energy Landscape Revealed by Normal Mode Ensemble Analysis

Proteins are allosteric machines that couple motions at distinct, often distant, sites to control biological function. Low-frequency structural vibrations are a mechanism of this long-distance connection and are often used computationally to predict correlations, but experimentally identifying the vibrations associated with specific motions has proved challenging. Spectroscopy is an ideal tool to explore these excitations, but measurements have been largely unable to identify important frequency bands. The result is at odds with some previous calculations and raises the question what methods could successfully characterize protein structural vibrations. Here we show the lack of spectral structure arises in part from the variations in protein structure as the protein samples the energy landscape. However, by averaging over the energy landscape as sampled using an aggregate 18.5 μs of all-atom molecular dynamics simulation of hen egg white lysozyme and normal-mode analyses, we find vibrations with large overlap with functional displacements are surprisingly concentrated in narrow frequency bands. These bands are not apparent in either the ensemble averaged vibrational density of states or isotropic absorption. However, in the case of the ensemble averaged anisotropic absorption, there is persistent spectral structure and overlap between this structure and the functional displacement frequency bands. We systematically lay out heuristics for calculating the spectra robustly, including the need for statistical sampling of the protein and inclusion of adequate water in the spectral calculation. The results show the congested spectrum of these complex molecules obscures important frequency bands associated with function and reveal a method to overcome this congestion by combining structurally sensitive spectroscopy with robust normal mode ensemble analysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

A New Record Census of Dwarf AGN and a Bimodal $M_{\rm BH}$-$M_{\star}$ Scaling Relation with DESI DR1

Using the first spectroscopic data release from the Dark Energy Spectroscopic Instrument (DESI DR1), we search for AGN signatures in 1,678,787 low-redshift ($0.001 \le z \le 0.45$) line-emitting galaxies. Based on the [NII]-BPT emission-line ratio diagnostic, we identify AGN in 314,245/1,211,573 (25.9%) high-mass ($\log (M_{\star}/M_{\odot}) > 9.5$) and 9648/467,214 (2.1%) dwarf ($\log (M_{\star}/M_{\odot}) \le 9.5$) galaxies. Among these AGN, 17,949 are broad-line candidates (BL-AGN) with broad H$Î±$ emission, enabling black hole (BH) mass estimates using single-epoch virial methods. We find that the AGN fraction in line-emitting galaxies increases monotonically with stellar mass, rising from $\sim$1.4% at the low-mass end to $\sim$93.3% at the high-mass end. Using the large BL-AGN sample, we extend the $M_{\rm BH} - M_{\star}$ scaling relation down to $\log (M_{\star}/M_{\odot}) \approx 7.8$ and $\log (M_{\rm BH}/M_{\odot}) \approx 4.4$. In the context of high-redshift overmassive BHs, our results suggest that galaxies and their central BHs may follow two distinct evolutionary pathways across cosmic time. With this paper, we release the EmFit value-added catalog, containing emission-line flux and width measurements for $\sim$7.4 million galaxies, the largest catalog with emission-line decomposition into narrow, broad, and outflow components to date. This work significantly expands upon the early DESI results and provides a statistical sample for probing the galaxy$-$BH connection in the low-mass galaxy regime.

Pucha, Ragadeepika [Utah U.; Arizona U., Astron. D↗

NASA NTRS2016

The NASA/AFRL Meter Class Autonomous Telescope

For the past decade, the NASA Orbital Debris Program Office (ODPO) has relied on using various ground-based telescopes in Chile to acquire statistical survey data as well as photometric and spectroscopic data of orbital debris in geosynchronous Earth orbit (GEO). The statistical survey data have been used to supply the Orbital Debris Engineering Model (ORDEM) v.3.0 with debris detections in GEO to better model the environment at altitudes where radar detections are limited. The data produced for the statistical survey ranged from 30 to 40 nights per year, which only accounted for ~10% of the possible observing time. Data collection was restricted by ODPO resources and weather conditions. In order to improve the statistical sampling in GEO, as well as observe and sample other orbits, NASA's ODPO with support from the Air Force Research Laboratory (AFRL), has constructed a new observatory dedicated to orbital debris - the Meter Class Autonomous Telescope (MCAT) on Ascension Island. This location provides MCAT with the unique ability to access targets orbiting at an altitude of less than 1,000 km and low inclinations (< 20 deg). This orbital regime currently has little to no coverage by the U.S. Space Surveillance Network. Unlike previous ODPO optical assets, the ability to operate autonomously will allow rapid response observations of break-up events, an observing mode that was only available via radar tasking prior to MCAT's deployment. The primary goal of MCAT is to statistically characterize GEO via daily tasking files uploaded from ODPO. These tasking files define which operating mode to follow, providing the field center, rates, and/or targets to observe over the entire observing period. The system is also capable of tracking fast-moving targets in low Earth orbit (LEO), middle Earth orbit (MEO), as well as highly eccentric orbits like geostationary transfer orbits. On 25 August 2015, MCAT successfully acquired scientific first light, imaging the Bug Nebula and tracked objects in LEO, MEO, and GEO. NASA is working towards characterizing the system and thoroughly testing the integrated hardware and software control to achieve fully autonomous operations by late 2016. This paper will review the history and current status of the MCAT project, the details of the telescope system, and its five currently manifested operating modes.

Cowardin, H.↗

DOE OSTI2022

On the Statistics of Elsasser Increments in Solar Wind and Magnetohydrodynamic Turbulence

In this Letter we investigate the dependency with scale of the empirical probability distribution functions (PDF) of Elsasser increments using large sets of WIND data (collected between 1995 and 2017) near 1 au. The empirical PDF are compared to the ones obtained from high-resolution numerical simulations of steadily driven, homogeneous reduced MHD turbulence on a 2048 3 rectangular mesh. A large statistical sample of Alfvénic increments is obtained by using conditional analysis based on the solar wind average properties. The PDF tails obtained from observations and numerical simulations are found to have exponential behavior in the inertial range, with an exponential decrement that satisfies power laws of the form α l ∝ l –μ , where l is the scale size, with μ between 0.17 and 0.25 for observations and 0.43 for simulations. PDF tails were extrapolated assuming their exponential behavior extends to arbitrarily large increments in order to determine structure function scaling laws at very high orders. Our results point to potentially universal scaling laws governing the PDF of Elsasser increments and to an alternative approach to investigate high-order statistics in solar wind observations.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS1993

X-ray emission from a complete sample of Abell clusters of galaxies

The Rosat all sky survey is used to investigate the X-ray properties of a sample of Abell clusters with measured redshifts and accurate positions. The sample comprises the 145 clusters within a 561 square degree region at high galactic latitude. The mean redshift is 0.17. The sample mean exposure time is higher than average and its mean galactic column density is very low. These together produce a flux limit of about 4.2 x 10(exp -13) erg/sq cm/s in the 0.5 to 2.5 keV energy band. By analyzing the excess of positive fluctuations of the X-ray flux at the cluster positions, compared with the fluctuations of randomly drawn background fields, it is possible to extend these results below the nominal flux limit. It is found that 80 of richness R equal to or greater than 0 and 86 of R equal to or greater than 1 clusters are X-ray emitters with fluxes above 1.10 to the power of minus 13 erg/sq cm/s. Nearly 90 of the clusters meeting the requirements to be in Abell's statistical sample emit above the same level. It is concluded that almost all Abell clusters are real clusters and the Abell catalogue is not strongly contaminated by projection effects. The Kaplan-Meier product limit estimator is used to calculate the cumulative X-ray luminosity function. It is shown that the shape of the luminosity functions are similar for different richness classes, but the characteristic luminosities of richness 2 clusters are about twice of those of richness 1 clusters which are in turn about twice of those of richness zero clusters. This result is another manifestation of the luminosity richness relation for Abell cluster.

Briel, Ulrich G.↗

DOE OSTI2024

Statistical data analysis of x-ray spectroscopy data enabled by neural network accelerated Bayesian inference

Bayesian inference applied to x-ray spectroscopy data analysis enables uncertainty quantification necessary to rigorously test theoretical models. However, when comparing to data, detailed atomic physics and radiation transfer calculations of x-ray emission from non-uniform plasma conditions are typically too slow to be performed in line with statistical sampling methods, such as Markov Chain Monte Carlo sampling. Furthermore, differences in transition energies and x-ray opacities often make direct comparisons between simulated and measured spectra unreliable. Here, we present a spectral decomposition method that allows for corrections to line positions and bound–bound opacities to best fit experimental data, with the goal of providing quantitative feedback to improve the underlying theoretical models and guide future experiments. In this work, we use a neural network (NN) surrogate model to replace spectral calculations of isobaric hot-spots created in Kr-doped implosions at the National Ignition Facility. The NN was trained on calculations of x-ray spectra using an isobaric hot-spot model post-processed with Cretin, a multi-species atomic kinetics and radiation code. The speedup provided by the NN model to generate x-ray emission spectra enables statistical analysis of parameterized models with sufficient detail to accurately represent the physical system and extract the plasma parameters of interest.

47 OTHER INSTRUMENTATION↗

NASA NTRS1993

X-ray emission from a complete sample of Abell clusters of galaxies

The ROSAT All-Sky Survey (RASS) is used to investigate the X-ray properties of a complete sample of Abell clusters with measured redshifts and accurate positions. The sample comprises the 145 clusters within a 561 square degree region at high galactic latitude. The mean redshift is 0.17. This sample is especially well suited to be studied within the RASS since the mean exposure time is higher than average and the mean galactic column density is very low. These together produce a flux limit of about 4.2 x 10(exp -13) erg/sq cm/s in the 0.5 to 2.5 keV energy band. Sixty-six (46%) individual clusters are detected at a significance level higher than 99.7% of which 7 could be chance coincidences of background or foreground sources. At redshifts greater than 0.3 six clusters out of seven (86%) are detected at the same significance level. The detected objects show a clear X-ray luminosity -- galaxy count relation with a dispersion consistent with other external estimates of the error in the counts. By analyzing the excess of positive fluctuations of the X-ray flux at the cluster positions, compared with the fluctuations of randomly drawn background fields, it is possible to extend these results below the nominal flux limit. We find 80% of richness R greater than or = 0 and 86% of R greater than or = 1 clusters are X-ray emitters with fluxes above 1 x 10(exp -13) erg/sq cm/s. Nearly 90% of the clusters meeting the requirements to be in Abell's statistical sample emit above the same level. We therefore conclude that almost all Abell clusters are real clusters and the Abell catalog is not strongly contaminated by projection effects. We use the Kaplan-Meier product limit estimator to calculate the cumulative X-ray luminosity function. We show that the shape of the luminosity functions are similiar for different richness classes, but the characteristic luminosities of richness 2 clusters are about twice those of richness 1 clusters which are in turn about twice those of richness 0 clusters. This result is another manifestation of the luminosity -- richness elation for Abell clusters.

Briel, Ulrich G.↗

NASA NTRS2017

Refinement of Objective Motion Cueing Criteria Investigation Based on Three Flight Tasks

The objective of this paper is to refine objective motion cueing criteria for commercial transport simulators based on pilots' performance in three flying tasks. Actuator hardware and software algorithms determine motion cues. Today, during a simulator qualification, engineers objectively evaluate only the hardware. Pilot inspectors subjectively assess the overall motion cueing system (i.e., hardware plus software); however, it is acknowledged that pinpointing any deficiencies that might arise to either hardware or software is challenging. ICAO 9625 has an Objective Motion Cueing Test (OMCT), which is now a required test in the FAA's part 60 regulations for new devices, evaluating the software and hardware together; however, it lacks accompanying fidelity criteria. Hosman has documented OMCT results for a statistical sample of eight simulators which is useful, but having validated criteria would be an improvement. In a previous experiment, we developed initial objective motion cueing criteria that this paper is trying to refine. Sinacori suggested simple criteria which are in reasonable agreement with much of the literature. These criteria often necessitate motion displacements greater than most training simulators can provide. While some of the previous work has used transport aircraft in their studies, the majority used fighter aircraft or helicopters. Those that used transport aircraft considered degraded flight characteristics. As a result, earlier criteria lean more towards being sufficient, rather than necessary, criteria for typical transport aircraft training applications. Considering the prevalence of 60-inch, six-legged hexapod training simulators, a relevant question is "what are the necessary criteria that can be used with the ICAO 9625 diagnostic?" This study adds to the literature as follows. First, it examines well-behaved transport aircraft characteristics, but in three challenging tasks. The tasks are equivalent to the ones used in our previous experiment, allowing us to directly compare the results and add to the previous data. Second, it uses the Vertical Motion Simulator (VMS), the world's largest vertical displacement simulator. This allows inclusion of relatively large motion conditions, much larger than a typical training simulator can provide. Six new motion configurations were used that explore the motion responses between the initial objective motion cueing boundaries found in a previous experiment and what current hexapod simulators typically provide. Finally, a sufficiently large pilot pool added statistical reliability to the results.

motion simulation↗

DOE OSTI2017

The Statistics of Radio Astronomical Polarimetry: Disjoint, Superposed, and Composite Samples

A statistical framework is presented for the study of the orthogonally polarized modes of radio pulsar emission via the covariances between the Stokes parameters. To accommodate the typically heavy-tailed distributions of single-pulse radio flux density, the fourth-order joint cumulants of the electric field are used to describe the superposition of modes with arbitrary probability distributions. The framework is used to consider the distinction between superposed and disjoint modes, with particular attention to the effects of integration over finite samples. If the interval over which the polarization state is estimated is longer than the timescale for switching between two or more disjoint modes of emission, then the modes are unresolved by the instrument. The resulting composite sample mean exhibits properties that have been attributed to mode superposition, such as depolarization. Because the distinction between disjoint modes and a composite sample of unresolved disjoint modes depends on the temporal resolution of the observing instrumentation, the arguments in favor of superposed modes of pulsar emission are revisited, and observational evidence for disjoint modes is described. In principle, the four-dimensional covariance matrix that describes the distribution of sample mean Stokes parameters can be used to distinguish between disjoint modes, superposed modes, and a composite sample of unresolved disjoint modes. More comprehensive and conclusive interpretation of the covariance matrix requires more detailed consideration of various relevant phenomena, including temporally correlated subpulse modulation (e.g., jitter), statistical dependence between modes (e.g., covariant intensities and partial coherence), and multipath propagation effects (e.g., scintillation and scattering).

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2023

A Workflow for Accelerating Multimodal Data Collection for Electrodeposited Films

Abstract Future machine learning strategies for materials process optimization will likely replace human capital-intensive artisan research with autonomous and/or accelerated approaches. Such automation enables accelerated multimodal characterization that simultaneously minimizes human errors, lowers costs, enhances statistical sampling, and allows scientists to allocate their time to critical thinking instead of repetitive manual tasks. Previous acceleration efforts to synthesize and evaluate materials have often employed elaborate robotic self-driving laboratories or used specialized strategies that are difficult to generalize. Herein we describe an implemented workflow for accelerating the multimodal characterization of a combinatorial set of 915 electroplated Ni and Ni–Fe thin films resulting in a data cube with over 160,000 individual data files. Our acceleration strategies do not require manufacturing-scale resources and are thus amenable to typical materials research facilities in academic, government, or commercial laboratories. The workflow demonstrated the acceleration of six characterization modalities: optical microscopy, laser profilometry, X-ray diffraction, X-ray fluorescence, nanoindentation, and tribological (friction and wear) testing, each with speedup factors ranging from 13–46x. In addition, automated data upload to a repository using FAIR data principles was accelerated by 64x.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Microstructure modeling of nuclear structural materials: Recent progress and future directions

Modeling and simulation of microstructures are essential to understand the complex responses and behaviors of nuclear materials in extreme environments. The needs to assess the extended life operation as well as the growing interest in accelerating nuclear materials development and qualification have stimulated the use of high-fidelity multiscale models aided by empirical and ab initio data. This paper reviews the role of various models across different length and time scales in investigating irradiation effects on microstructure evolution and degradation, in particular the embrittlement caused by radiation induced or enhanced formation of nanoscale chemical heterogeneities. The strength and limitations of these models, including classical rate theories, cluster dynamics, phase-field methods, and atomistic models informed by ab initio energies, are discussed with seminal examples. Challenges regarding the lack of thermo-kinetic data and theoretical treatments considering chemical complexities and magnetic excitations, as well as the stabilizing effect by excess point defects in nuclear structural materials are presented, along with potential solutions based on ab initio informed surrogate energy models and statistical sampling by Monte Carlo simulations. Further, the review then highlights the opportunities to leverage the advantages of different methods by establishing hybrid models by shared variables or coupled codes and applications. Finally, the review concludes with forward-looking remarks on how the use of physics-based models can aid the improvement of machine-learning models of property degradation and vice versa.

36 MATERIALS SCIENCE↗

DOE OSTI2020

A numerical study of the meso-structure variability in the compaction process of prepreg platelet molded composites

Compaction deformations in a thermoplastic composite system molded from chopped prepreg platelets were analyzed to obtain statistical distributions of local distortions that define the final consolidated meso-structure. This study provides an insight into and allows quantification of the intrinsic geometric variability of the composite meso-structure that controls the variability of the effective composite mechanical properties. A two-phase viscoelastic finite element model was utilized to treat the behavior of molten prepreg platelets, which were assumed to be incompressible and inextensible in the fiber direction during processing. A two-step simulation procedure with discretely modeled platelets and platelet-to-platelet contacts is proposed. The analysis begins with a drop simulation of the uncontrolled material deposition followed by a 3D finite element analysis of the preform compaction and bulk material flow. The proposed model provides a method for generating a composite meso-structure ab initio starting from a statistical sampling of the initial conditions for platelet deposition. The predicted platelet thickness distribution, intra-platelet fiber waviness and out-of-plane platelet undulations were found to be in good agreement with experimental measurements. An estimate of the volume of resin pockets was inferred from the compaction simulation.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Empirically Optimized One-Electron Pseudopotential for the Hydrated Electron: A Proof-of-Concept Study

Mixed quantum-classical molecular dynamics simulations have been important tools for studying the hydrated electron. They generally use a one-electron pseudopotential to describe the interactions of an electron with the water molecules. Furthermore, this approximation shows both the strength and weakness of the approach. On the one hand, it enables extensive statistical sampling and large system sizes that are not possible with more accurate ab initio molecular dynamics methods. On the other hand, there has (justifiably) been much debate about the ability of pseudopotentials to accurately and quantitatively describe the hydrated electron properties. These pseudopotentials have largely been derived by fitting them to ab initio calculations of an electron interacting with a single water molecule. In this paper, we present a proof-of-concept demonstration of an alternative approach in which the pseudopotential parameters are determined by optimizing them to reproduce key experimental properties. Specifically, we develop a new pseudopotential, using the existing TBOpt model as a starting point, which correctly describes the hydrated electron vertical detachment energy and radius of gyration. In addition to these properties, this empirically optimized model displays a significantly modified solvation structure, which improves, for example, the prediction of the partial molar volume.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗

DOE OSTI2016

Advanced Potential Energy Surfaces for Molecular Simulation

Advanced potential energy surfaces are defined as theoretical models that explicitly include many-body effects that transcend the standard fixed-charge, pairwise-additive paradigm typically used in molecular simulation. However, several factors relating to their software implementation have precluded their widespread use in condensed-phase simulations: the computational cost of the theoretical models, a paucity of approximate models and algorithmic improvements that can ameliorate their cost, underdeveloped interfaces and limited dissemination in computational code bases that are widely used in the computational chemistry community, and software implementations that have not kept pace with modern high-performance computing (HPC) architectures, such as multicore CPUs and modern graphics processing units (GPUs). Here in this Feature Article we review recent progress made in these areas, including well-defined polarization approximations and new multipole electrostatic formulations, novel methods for solving the mutual polarization equations and increasing the MD time step, combining linear-scaling electronic structure methods with new QM/MM methods that account for mutual polarization between the two regions, and the greatly improved software deployment of these models and methods onto GPU and CPU hardware platforms. Finally, we have now approached an era where multipole-based polarizable force fields can be routinely used to obtain computational results comparable to state-of-the-art density functional theory while reaching sampling statistics that are acceptable when compared to that obtained from simpler fixed partial charge force fields.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Crystal Orientation and Defect Mapping in Electron-Beam-Sensitive Zeolites with Near-Axis Transmission Kikuchi Diffraction

Porous materials are vital in catalysis, energy conversion, and environmental remediation. Understanding structural heterogeneity in zeolites is key to linking synthesis, framework intergrowths, and catalytic performance, yet current methods for phase identification and spatial mapping lack sufficient resolution or throughput. We present a high-throughput approach using near-axis transmission Kikuchi diffraction in a scanning electron microscope, achieving high phase and spatial resolution for electron-beam-sensitive zeolites, including ZSM-5 and, for the first time, Zeolite A. Here, this method enables direct visualization of intergrowth features that critically affect catalytic and adsorption behavior, bridging the gap between ensemble-averaged X-ray diffraction and high-resolution but low-throughput transmission electron microscopy. Combining nanoscale mapping with statistical sampling is highly suited for machine-learning pipelines guiding new structure function understanding and could be extended to other beam-sensitive porous materials such as metal–organic or covalent–organic frameworks.

crystallography↗