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DOE OSTI2022

Probing multiscale dissolution dynamics in natural rocks through microfluidics and compositional analysis

Mineral dissolution significantly impacts many geological systems. Carbon released by diagenesis, carbon sequestration, and acid injection are examples where geochemical reactions, fluid flow, and solute transport are strongly coupled. The complexity in these systems involves interplay between various mechanisms that operate at timescales ranging from microseconds to years. Current experimental techniques characterize dissolution processes using static images that are acquired with long measurement times and/or low spatial resolution. These limitations prevent direct observation of how dissolution reactions progress within an intact rock with spatially heterogeneous mineralogy and morphology. We utilize microfluidic cells embedded with thin rock samples to visualize dissolution with significant temporal resolution (100 ms) in a large observation window (3 × 3 mm). Here we injected acidic fluid into eight shale samples ranging from 8 to 86 wt % carbonate. The pre- and postreaction microstructures are characterized at the scale of pores (0.1 to 1 µm) and fractures (1 to 1,000 µm). We observe that nonreactive particle exposure, fracture morphology, and loss of rock strength are strongly dependent on both the relative volume of reactive grains and their distribution. Time-resolved images of the rock unveil the spatiotemporal dynamics of dissolution, including two-phase flow effects in real time and illustrate the changes in the fracture interface across the range of compositions. Moreover, the dynamical data provide an approach for characterizing reactivity parameters of natural heterogeneous samples when porous media effects are not negligible. The platform and workflow provide real-time characterization of geochemical reactions and inform various subsurface engineering processes.

58 GEOSCIENCES↗

DOE OSTI2025

Mesoporous Thin Film Architectures: Addressing Material Demands through Molecular Self-Assembly

Mesoporous thin films spark interest across a wide range of disciplines due to their tunable nanostructures, large internal surface areas, and strong compatibility with planar optical, electronic, and microfluidic devices. While attention in the porous materials community has shifted toward macroporous or disordered nanoporous systems, a resurgence in mesoporous thin film research is underway, driven by new molecular self-assembly methods, advanced materials chemistry, and improved characterization techniques. The integration of high-χN block copolymer design, kinetically persistent micelle templating, and postdeposition processing protocols now allows control over structural parameters such as pore size, wall thickness, porosity, and connectivity. These advances have overcome many of the thermodynamic and processing constraints that previously limited widespread adoption. Rather than serving only as high-surface-area supports, mesoporous thin films are engineered as active interfaces where responsive chemistries and nanoscale confinement act in tandem. Embedding switchable ligands, thermoresponsive polymers, redox mediators, or ion-selective groups directly within the pore walls enables real-time control over transport, optical, and electrochemical properties. These capabilities open up new directions in adaptive coatings, gated membranes, and fast-response biosensors. To further expand their functional scope, mesoporous films are integrated into hierarchical and multicomponent architectures. Techniques such as triblock terpolymer templating, crack-directed assembly, and nanoimprint lithography allow for control over spatial organization on the micron and submicron scale and pore system orientation. This enables programmable anisotropy, enhanced molecular diffusion, and wavelength-selective photonic behavior, essential for next-generation sensing, catalysis, and energy applications. Such structural and functional complexity requires equally sophisticated characterization. Multimodal and in situ techniques can track material dynamics under operational conditions. Recent progress includes extended-range ellipsometric porosimetry (EP) for hierarchical architectures, vacuum EP for interface energetics, time-resolved EP for diffusion kinetics, and correlative AFM-SAXS mapping. The introduction of advanced neutron-based spectroscopies, particularly quasielastic neutron scattering (QENS), promises to provide real-time access to ion transport dynamics and segmental motion under nanoscale confinement, offering a path toward deeper mechanistic understanding of structure-performance correlations in mesoporous systems. This Account reflects the technical advances made and the interdisciplinary collaborations that have shaped our collective vision. The particular dimensions of mesopores enable us to subtly tune interactions at the molecular, interfacial, and mesoscopic levels that permit us to harness nanoconfinement. What emerges is a versatile, modular platform capable of chemical gating, energy transduction, and sensing with a level of tunability unmatched by other porous materials. We highlight critical challenges including the need for more robust large-area processing, a deeper understanding of dynamic behavior under cycling, and better integration with device-level architectures. Our strategies support the transition of mesoporous thin films into active high-performance components in next-generation energy, environmental, and biomedical systems.

oxides↗

DOE OSTI2023

Polyimide dynamically compressed to decomposition pressures: Two-wave structures captured by velocimetry and modeling

We performed a series of six plate impact experiments on polyimide and modeled them using new reactant and products equations of state combined with an Arrhenius rate model. The first experiment was diagnosed with embedded electromagnetic velocity gauges through which we directly observed attenuation of the lead shock to an approximately constant state over a propagation distance of roughly 4 mm. Simulated gauge profiles were in excellent qualitative agreement with experiment and suggested a sluggish chemical reaction that did not proceed to completion. The remaining five experiments were conducted in a transmission geometry and diagnosed velocimetrically at the sample/window interface. All five of these yielded profiles with a sharp shock followed by a more gradual approach to maximum interface velocity that was “rounded” to varying degree. These profiles proved difficult to interpret unambiguously due to the convolution of the reactive wave upon first shock with reflection of the lead wave and reshock or release by the window. Comparison with thermochemical calculations strongly suggests that the point of maximum interface velocity corresponds to the equilibrium reshock or release locus. We discuss the implications of this point for the practice of impedance matching based on the reflected Hugoniot of reactive materials such as polymers. The reactant and thermochemical products equations of state are developmental SESAME tables 97710 and 97720, respectively.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2001

Techniques for Improving Pilot Recovery from System Failures

This project examined the application of intelligent cockpit systems to aid air transport pilots at the tasks of reacting to in-flight system failures and of planning and then following a safe four dimensional trajectory to the runway threshold during emergencies. Two studies were conducted. The first examined pilot performance with a prototype awareness/alerting system in reacting to on-board system failures. In a full-motion, high-fidelity simulator, Army helicopter pilots were asked to fly a mission during which, without warning or briefing, 14 different failures were triggered at random times. Results suggest that the amount of information pilots require from such diagnostic systems is strongly dependent on their training; for failures they are commonly trained to react to with a procedural response, they needed only an indication of which failure to follow, while for 'un-trained' failures, they benefited from more intelligent and informative systems. Pilots were also found to over-rely on the system in conditions were it provided false or mis-leading information. In the second study, a proof-of-concept system was designed suitable for helping pilots replan their flights in emergency situations for quick, safe trajectory generation. This system is described in this report, including: the use of embedded fast-time simulation to predict the trajectory defined by a series of discrete actions; the models of aircraft and pilot dynamics required by the system; and the pilot interface. Then, results of a flight simulator evaluation with airline pilots are detailed. In 6 of 72 simulator runs, pilots were not able to establish a stable flight path on localizer and glideslope, suggesting a need for cockpit aids. However, results also suggest that, to be operationally feasible, such an aid must be capable of suggesting safe trajectories to the pilot; an aid that only verified plans entered by the pilot was found to have significantly detrimental effects on performance and pilot workload. Results also highlight that the trajectories suggested by the aid must capture the context of the emergency; for example, in some emergencies pilots were willing to violate flight envelope limits to reduce time in flight - in other emergencies the opposite was found.

Pritchett, Amy R.↗

DOE OSTI2022

Finite boundary effects on the spherical Rayleigh–Taylor instability between viscous fluids

For the Rayleigh–Taylor unstable arrangement of a viscous fluid sphere embedded in a finite viscous fluid spherical shell with a rigid boundary and a radially directed acceleration, a dispersion relation is developed from a linear stability analysis using the method of normal modes. [Formula: see text] is the radially directed acceleration at the interface. ρ i denotes the density, μ i is the viscosity, and R i is the radius, where i = 1 is the inner sphere and i = 2 is the outer sphere. The dispersion relation is a function of the following dimensionless variables: viscosity ratio [Formula: see text], density ratio [Formula: see text], spherical harmonic mode n, [Formula: see text], [Formula: see text], and the dimensionless growth rate [Formula: see text], where σ is the exponential growth rate. We show that the boundedness provided by the outer spherical shell has a strong influence on the instability behavior, which is reflected not only in the modulation of the growth rate but also in the selection of the most unstable modes that are physically possible. This outer boundary effect is quantified by the relative magnitude of the radius ratio H. We find that when H is close to unity, lower order harmonics are excluded from becoming the most unstable within a vast region of the parameter space. In other words, the effect of H has precedence over the other controlling parameters d, B, and a wide range of s in establishing what the lowest most unstable mode can be. When H ~ 1, low order harmonics can become the most unstable only for s >> 1. However, in the limit when s → ∞, we show that the most unstable mode is n = 1 and derive the dispersion relation in this limit. The exclusion of most unstable low order harmonics caused by a finite outer boundary is not realized when the outer boundary extends beyond a certain threshold length-scale in which case all modes are equally possible depending on the value of B.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2023

Reconstructing Oxygen-Deficient Zirconia with Ruthenium Catalyst on Atomic-Scale Interfaces toward Hydrogen Production

Downsizing a catalyst nanoparticle (NP) to a single atom (SA) has proven to be highly effective in increasing catalytic activity and decreasing the amount of catalyst required for various electrochemical reactions. However, insufficient stability of the single-atom site catalysts (SACs) is still a significant challenge for their practical application. Here, SACs firmly bound to stable metal oxide NPs are proposed to dramatically increase the electrochemical activity and stability of SA-based catalysts for hydrogen evolution reaction (HER). Starting from a Ru-infiltrated, Zr-based metal-organic framework (MOF), the tetragonal zirconium oxide (ZrO 2-x ) NPs-embedded carbon matrix is fabricated as support through facile pyrolysis. Simultaneously, Ru SAs as active sites are well dispersed on the surface of ZrO 2-x NPs due to the generation of oxygen vacancies in the tetragonal ZrO 2-x . Finally, the Ru-ZrO 2-x SAC exhibits a 4–5 times higher mass activity than commercial Pt and Ru catalysts and superior durability due to strong metal-support interaction (SMSI) between Ru atoms and ZrO 2-x substrate.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Performance of Scintillation Detectors Based on Quantum Dots in a Semiconductor Matrix (Final Technical Report)

InAs Quantum Dots (QDs) embedded into GaAs semiconductor waveguide have unique scintillation properties, valuable for nuclear security, medical imaging, and high energy physics. In this work, we developed thick (~25um) epitaxial heterostructres with high luminescence efficiency composed of self-assembled nano-engineered InAs QDs grown by molecular beam epitaxy. In this type of detector, the GaAs matrix acts as a stopping material for charged particles or photons generating electrons captured by the QDs acting as luminescence centers. The QD medium is designed to provide fast capture of electrons into QDs (few ps), high QD luminescence efficiency at room temperature (>50%), and strong red-shift of photoluminescence (PL) from the GaAs absorption edge (>250nm). Typical devices consist of a 10-25um thick GaAs layer with embedded sheets of modulation p-type doped InAs QDs and an InGaAs photodetector tuned to the QD emission wavelength. The thick GaAs layer acts also as a waveguide when layer-transferred onto a low-index substrate. Waveguiding and self-absorption (~1cm -1 ) were studied using photoluminescence with scanning laser excitation and modeled with ray optics approximation and geometrical coupling of high-index waveguide to a collection fiber. Scintillating signals from α-particles were analyzed with both an external photodiode (PD) and an integrated PD which provided an improved optical coupling. In the former case, the external InGaAs PD was air-coupled to the scintillator and had the light collection efficiency of about 1% corresponding to limited light extraction through a planar interface with air due to total internal reflection. The mean charge collected by the integrated PD was in the range of (3÷5)×10 4 photoelectrons per 1 MeV of deposited energy, or ~13-20% of the theoretically achievable light yield. Timing of the integrated device was measured by wire-bonding it to the input of an 8 GHz IC. The scintillation response shows an extremely fast 0.3-0.6 ns decay constant and about 40-70 ps time resolution, limited by the system noise. The combined light yield and decay time makes the InAs/GaAs QD heterostructures the fastest high yield scintillation material reported making it valuable for high energy physics and medical imaging applications.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

NASA NTRS2004

Adjoint Algorithm for CAD-Based Shape Optimization Using a Cartesian Method

Adjoint solutions of the governing flow equations are becoming increasingly important for the development of efficient analysis and optimization algorithms. A well-known use of the adjoint method is gradient-based shape optimization. Given an objective function that defines some measure of performance, such as the lift and drag functionals, its gradient is computed at a cost that is essentially independent of the number of design variables (geometric parameters that control the shape). More recently, emerging adjoint applications focus on the analysis problem, where the adjoint solution is used to drive mesh adaptation, as well as to provide estimates of functional error bounds and corrections. The attractive feature of this approach is that the mesh-adaptation procedure targets a specific functional, thereby localizing the mesh refinement and reducing computational cost. Our focus is on the development of adjoint-based optimization techniques for a Cartesian method with embedded boundaries.12 In contrast t o implementations on structured and unstructured grids, Cartesian methods decouple the surface discretization from the volume mesh. This feature makes Cartesian methods well suited for the automated analysis of complex geometry problems, and consequently a promising approach to aerodynamic optimization. Melvin et developed an adjoint formulation for the TRANAIR code, which is based on the full-potential equation with viscous corrections. More recently, Dadone and Grossman presented an adjoint formulation for the Euler equations. In both approaches, a boundary condition is introduced to approximate the effects of the evolving surface shape that results in accurate gradient computation. Central to automated shape optimization algorithms is the issue of geometry modeling and control. The need to optimize complex, "real-life" geometry provides a strong incentive for the use of parametric-CAD systems within the optimization procedure. In previous work, we presented an effective optimization framework that incorporates a direct-CAD interface. In this work, we enhance the capabilities of this framework with efficient gradient computations using the discrete adjoint method. We present details of the adjoint numerical implementation, which reuses the domain decomposition, multigrid, and time-marching schemes of the flow solver. Furthermore, we explain and demonstrate the use of CAD in conjunction with the Cartesian adjoint approach. The final paper will contain a number of complex geometry, industrially relevant examples with many design variables to demonstrate the effectiveness of the adjoint method on Cartesian meshes.

Nemec, Marian↗

DOE OSTI2025

Perspective on Many-Body Methods for Molecular Polaritonic Systems

Recent advances in strong light–matter interactions have revealed a wealth of new physical phenomena in molecules embedded in optical cavities, including modified chemical reactivity, altered excitation spectra, and novel quantum correlations. To describe these effects from first-principles, the field of ab initio quantum electrodynamics (QED) has emerged as a compelling extension of quantum chemistry that treats electronic and photonic degrees of freedom on equal footing. In this Perspective, we review the growing landscape of many-body QED methods, including Hartree–Fock, density functional theory (QEDFT), time-dependent DFT (QED-TDDFT), configuration interaction (QED-CI), complete active space (QED-CASSCF), coupled cluster (QED-CC), quantum Monte Carlo (QED-QMC), and density matrix renormalization group (QED-DMRG), highlighting recent developments and implementations. We further explore real-time methods, gradient and Hessian formalisms, and the integration of nonadiabatic nuclear dynamics. Applications range from benchmark simulations of polaritonic chemistry to quantum simulations on emerging quantum hardware. We conclude by outlining future directions for theory development and interdisciplinary efforts at the interface of quantum chemistry, condensed matter, and quantum optics.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Development of an Experimental Approach to Achieve Spatially Resolved Plant Root-Associated Metaproteomics Using an Agar-Plate System

Plant–microbe interactions in the rhizosphere play a vital role in plant health and productivity. The composition and function of root-associated microbiomes is strongly influenced by their surrounding environment, which is often customized by their host. How microbiomes change with respect to space and time across plant roots remains poorly understood, and methodologies that facilitate spatiotemporal metaproteomic studies of root-associated microbiomes are yet to be realized. Here, we developed a method that provides spatially resolved metaproteome measurements along plant roots embedded in agar-plate culture systems, which have long been used to study plants. Spatially defined agar “plugs” of interest were excised and subsequently processed using a novel peptide extraction method prior to metaproteomics, which was used to infer both microbial community composition and function. As a proof-of-principle, a previously studied 10-member community constructed from a Populus root system was grown in an agar plate with a 3-week-old Populus trichocarpa plant. Metaproteomics was performed across two time points (24 and 48 h) for three distinct locations (root base, root tip, and a region distant from the root). The spatial resolution of these measurements provides evidence that microbiome composition and expression changes across the plant root interface. Interrogation of the individual microbial proteomes revealed functional profiles related to their behavioral associations with the plant root, in which chemotaxis and augmented metabolism likely supported predominance of the most abundant member. This study demonstrated a novel peptide extraction method for studying plant agar-plate culture systems, which was previously unsuitable for (meta)proteomic measurements.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS2003

Flexible Cryogenic Temperature and Liquid-Level Probes

Lightweight, flexible probes have been developed for measuring temperatures at multiple locations in tanks that contain possibly pressurized cryogenic fluids. If the fluid in a given tank is subcritical (that is, if it consists of a liquid and its vapor), then in one of two modes of operation, the temperature measurements made by a probe of this type can be used to deduce the approximate level of the liquid. The temperature sensors are silicon diodes located at intervals along a probe. If the probe is to be used to measure a temperature gradient along a given axis in the tank, then the probe must be mounted along that axis. In the non-liquid-level-sensing temperature-measurement mode, a constant small electric current is applied to each diode and the voltage across the diode . a known function of the current and temperature . is measured as an indication of its temperature. For the purpose of this measurement, "small electric current" signifies a current that is not large enough to cause a significant increase in the measured temperature. More specifically, the probe design calls for a current of 10 A, which, in the cryogenic temperature range of interest, generates heat at a rate of only about 0.01 mW per diode. In the liquid-level-sensing mode, one applies a larger current (30 mA) to each diode so as to heat each diode appreciably (with a power of about 36 mW in the temperature range of interest). Because the liquid cools the diode faster than does the vapor, the temperature of the diode is less when diode is immersed in the liquid than when it is above the surface of the liquid. Thus, the temperature (voltage) reading from each diode can be used to determine whether the liquid level is above or below the diode, and one can deduce that the liquid level lies between two adjacent diodes, the lower one of which reads a significantly lower temperature. The aforementioned techniques for measuring temperature and deducing liquid level are not new. What is new here are the designs of the probes and of associated external electronic circuitry. In each probe, the diodes and the lead wires are embedded in a strong, lightweight, flexible polyimide strip. Each probe is constructed as an integral unit that includes a multipin input/output plug or socket for solderless connection of the lead wires to the external circuitry. The polyimide strip includes mounting tabs with holes that can accommodate rivets, screws, or other fasteners. Alternatively, a probe can be mounted by use of an epoxy. A probe can be manufactured to almost any length or width, and the diodes can be embedded at almost any desired locations along and across the polyimide strip. In designing a probe for a specific application, one seeks a compromise between (1) minimizing the number of diodes in order to minimize the complexity of input/output connections and external electronic circuitry while (2) using enough diodes to obtain the required precision. Optionally, to minimize spurious heating of the cryogenic fluid, the external circuitry can be designed to apply power to the probe only during brief measurement intervals. Assuming that the external circuitry is maintained at a steady temperature, a power-on interval of only a few seconds is sufficient to obtain accurate data on temperatures and/or the height of the liquid/vapor interface.

Haberbusch, Mark↗

NASA NTRS2005

Flexible Cryogenic Temperature and Liquid-Level Probes

Lightweight, flexible probes have been developed for measuring temperatures at multiple locations in tanks that contain possibly pressurized cryogenic fluids. If the fluid in a given tank is subcritical (that is, if it consists of a liquid and its vapor), then in one of two modes of operation, the temperature measurements made by a probe of this type can be used to deduce the approximate level of the liquid. The temperature sensors are silicon diodes located at intervals along a probe. If the probe is to be used to measure a temperature gradient along a given axis in the tank, then the probe must be mounted along that axis. In the temperature-measurement mode, a constant small electric current is applied to each diode and the voltage across the diode a known function of the current and temperature is measured as an indication of its temperature. For the purpose of this measurement, small electric current signifies a current that is not large enough to cause a significant increase in the measured temperature. More specifically, the probe design calls for a current of 10 A, which, in the cryogenic temperature range of interest, generates heat at a rate of only about 0.01 mW per diode. In the liquid-level-sensing mode, one applies a larger current (30 mA) to each diode so as to heat each diode appreciably (with a power of about 36 mW in the temperature range of interest). Because the liquid cools the diode faster than does the vapor, the temperature of the diode is less when the diode is immersed in the liquid than when it is above the surface of the liquid. Thus, the temperature (voltage) reading from each diode can be used to determine whether the liquid level is above or below the diode, and one can deduce that the liquid level lies between two adjacent diodes, the lower one of which reads a significantly lower temperature. The aforementioned techniques for measuring temperature and deducing liquid level are not new. What is new here are the designs of the probes and of associated external electronic circuitry. In each probe, the diodes and the lead wires are embedded in a strong, lightweight, flexible polyimide strip. Each probe is constructed as an integral unit that includes a multipin input/output plug or socket for solderless connection of the lead wires to the external circuitry. The polyimide strip includes mounting tabs with holes that can accommodate rivets, screws, or other fasteners. Alternatively, a probe can be mounted by use of an epoxy. A probe can be manufactured to almost any length or width, and the diodes can be embedded at almost any desired location along and across the polyimide strip. In designing a probe for a specific application, one seeks a compromise between (1) minimizing the number of diodes in order to minimize the complexity of input/output connections and external electronic circuitry while (2) using enough diodes to obtain the required precision. Optionally, to minimize spurious heating of the cryogenic fluid, the external circuitry can be designed to apply power to the probe only during brief measurement intervals. Assuming that the external circuitry is maintained at a steady temperature, a power-on interval of only a few seconds is sufficient to obtain accurate data on temperatures and/or the height of the liquid/vapor interface.

Haberbusch, Mark↗

NASA NTRS2006

Molecular-dynamics Simulation-based Cohesive Zone Representation of Intergranular Fracture Processes in Aluminum

A traction-displacement relationship that may be embedded into a cohesive zone model for microscale problems of intergranular fracture is extracted from atomistic molecular-dynamics simulations. A molecular-dynamics model for crack propagation under steady-state conditions is developed to analyze intergranular fracture along a flat 99 [1 1 0] symmetric tilt grain boundary in aluminum. Under hydrostatic tensile load, the simulation reveals asymmetric crack propagation in the two opposite directions along the grain boundary. In one direction, the crack propagates in a brittle manner by cleavage with very little or no dislocation emission, and in the other direction, the propagation is ductile through the mechanism of deformation twinning. This behavior is consistent with the Rice criterion for cleavage vs. dislocation blunting transition at the crack tip. The preference for twinning to dislocation slip is in agreement with the predictions of the Tadmor and Hai criterion. A comparison with finite element calculations shows that while the stress field around the brittle crack tip follows the expected elastic solution for the given boundary conditions of the model, the stress field around the twinning crack tip has a strong plastic contribution. Through the definition of a Cohesive-Zone-Volume-Element an atomistic analog to a continuum cohesive zone model element - the results from the molecular-dynamics simulation are recast to obtain an average continuum traction-displacement relationship to represent cohesive zone interaction along a characteristic length of the grain boundary interface for the cases of ductile and brittle decohesion. Keywords: Crack-tip plasticity; Cohesive zone model; Grain boundary decohesion; Intergranular fracture; Molecular-dynamics simulation

Yamakov, Vesselin I.↗

NASA NTRS1993

Polarimetric backscattering from sea ice

Polarimetric backscattering from sea ice is presented. Theoretical models for backscattering are first presented for various ice types. Then, theoretical results are compared with experimental data for new thin ice, first-year ice, and multi-year ice. Sea ice is modeled as a layer medium containing random scatterers and rough interfaces. For multi-year sea ice with snow cover, the sea ice layer is modeled as an ice background with embedded spheroidal air bubbles and the snow layer as air with ice grains. The hummocky topography on multi-year ice is characterized by a Gaussian distribution which has an averaging effect on backscattering coefficients. First-year sea ice is described by an ice medium hosting ellipsoidal brine inclusions. These inclusions are oriented preferentially in the vertical direction due to the columnar structure of first-year sea ice. Azimuthally, the orientation of the brine pockets are random corresponding to the random c-axes in sea ice, unless the axes are oriented by sea currents. For thin ice in newly opened leads, it has been observed that there exists a thin brine layer with very high salinity on the top surface of the new ice. This brine layer is depicted as a medium with high permittivity which can significantly affect electromagnetic scattering signatures from the lower thin ice layer, with a higher fractional volume of brine inclusions due to higher salinity as compared to thick first-year sea ice. The rough medium interfaces are described as Gaussian rough surfaces characterized by root-mean-square heights and surface correlation lengths. The contribution from rough surface, calculated under the Kirchhoff approximation or small perturbation method, is assumed to be independent from volume scattering. The total loss including absorption and scattering losses in the scattering media is represented by the imaginary part of effective permittivity obtained from the strong fluctuation theory. The polarimetric scattering coefficients for different ice types are then derived under the distorted Born approximation.

Nghiem, S. V.↗

DOE OSTI2024

Acoustic-based monitoring and machine learning of component status for microreactor applications

This report provides a description and assessment of recent efforts to couple acoustic-based experimental measurements and characterization with machine learning models in order to enhance structural health monitoring capabilities for nuclear microreactors. With resilient embedded sensors in development by others supported by programs funded by the US Department of Energy’s Office of Nuclear Energy, the work described herein builds upon ongoing efforts to improve non-destructive testing technology that relates measured acoustic signatures to component stresses and/or structural defects, using a combination of new experimental measurements and machine learning architectures. The experimental procedure remained similar to that developed for the previous year’s demonstration of damage detection by the authors, with the same damaged sample tested under similar applied stress conditions. Notably, a new mounting fixture was designed and implemented to improve measurement consistency and a more sophisticated laser Doppler vibrometer was employed to make high-fidelity vibration measurements. Two nominally identical sets of training data were collected for each experimental setup to better understand the repeatability of the experiment and to better test the generality of trained neural network models. Additionally, we obtained new high-quality 3D mode shapes of the damaged test article at various stress and excitation levels, providing greater insights into the physical response of the sample during testing. Previously, we demonstrated that a machine learning model based on a convolutional neural network can predict structural details of an artificially introduced interface (intact, rough cut, smooth cut), and the applied torque level. In this study, we have transitioned to graph-based neural network architectures to better develop and test a flexible framework that is more suitable to being transferred away from controlled benchtop experiments and into more applied settings where less-structured data inputs may be expected. In general, performance testing of a graph neural network on frequency-domain representations of the data indicates strong and consistent identification of test conditions for datasets recorded on damaged components. With goals of predicting damage location and other changing experimental conditions using limited datasets, predictive models using a graph neural network architecture correctly predicted the applied torque level with an accuracy of 85% using only a single measurement point and predicted within one torque level in 95% of test windows. Predictions of damage location had limited success due to the symmetry and minimal number of the damage scenarios presented during model training. Results were ambiguous as to whether the model could detect the location of the artificial damage, or if it was instead learning the location of a given measurement point on the part and subsequently detecting which points were closest to the location of the damage. This finding will be factored into upcoming planned work on damaged graphite components, where new experimental tests with a larger number and variety of damage scenarios are expected to provide improved validation of recent developments in monitoring methodology.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

NASA NTRSDate not supplied

Informing Wildfire Needs: The Expanded User Interface of NASA's Fire Information for Resource Management System (Firms)

As the global community continues to experience, and respond to, living in a changing environment, access to tools, technologies, and timely data utilized by an increasingly diverse set of stakeholders is increasing. This year, 2023, has thus far seen an unprecedented number of extreme events, increasingly driven by changes in the climate and a strong 2023 ENSO pattern. In Canada, a record number of wildfires, and associated weather events, evacuations, and infrastructure and habitat destruction has taken place, and is ongoing. Large swaths of Greece have experienced similar wildfire destruction. Most recently, Maui has experienced destructive wildfires, and early 2023 saw massive wildfires in Chile. NASA's Fire Information for Resource Management System, or FIRMS, has a fifteen-year history of providing timely and comprehensive data and information on wildfires to stakeholders. FIRMS was initially developed in 2007 by the University of Maryland, with funds from NASA's Applied Sciences Program and the United Nations Food and Agriculture Organization (UN FAO), to provide near real-time active fire Locations to natural resource managers that faced challenges obtaining timely satellite-derived fire information. FIRMS has consistently evolved to address the needs of stakeholders Living in a changing environment; in 2012 it transitioned to NASA LANCE and in 2021 through a partnership between NASA and the US Forest Service, an updated version of FIRMS was released for the US and Canada. As NASA and other federal agencies continue to accelerate Open Science through integrated efforts such as the Year of Open Science, the provision of readily discoverable, findable, accessible, interoperable, reusable data represents a major focus to facilitate equitable outcomes. FIRMS supports this acceleration in Open Science by continuing to provision data and information for its traditional user base, while addressing the novel user needs of an increasingly diverse set of stakeholders seeking robust, reliable, transparently generated data and information. Increasingly, FIRMS is utilized by citizen scientists and individuals directly affected by wildfires - through evacuations, risks to structures/homes, poor air quality. etc. FIRMS has also been Leveraged to detect and assess the impacts resulting from ongoing conflicts. This further highlights the multi-faceted impacts of wildfires and other events. In the Fall of 2023, FIRMS will release an expanded User Interface (UI). This interface captures and reflects the needs of, and input from, a multitude of users. These users range from federal agency representatives to non-government organizations to the private sector to citizen science entities. To respond to this expansive and diverse user need base, the updated FIRMS UI will capture a range of features to support those beginning to explore the range of data and tools available to inform wildfire awareness and knowledge. These users are supported through a Basic Mode interface, furnishing access to a light set of functionalities that provision straight-forward, readily usable information and data, and ingestible knowledge. The Advanced Mode interface supports those stakeholder groups already proficient in navigating FIRMS. These stakeholders, representing fire managers and others, perform active fire management and tactical wildfire response activities. For these stakeholders, additional datasets have been included which require in-depth knowledge of both the utility as well as the caveats of such datasets. Additional functionalities have also been embedded to aid specific user queries. The expanded UI will introduce a new Experimental Mode. The focus of this UI will be to support the provision of emerging and innovative datasets that are in development for review and comment by the user community Examples include post-fire products generated by NASA's Earth Information System (EIS) Fire. This presentation will provide an overview of the expanded FIRMS UI. We will discuss how this UI is designed to be scalable and support the unique needs of an expanding and diverse user base. We will highlight key features, elements, and datasets, and describe how user needs have informed and guided the design of the UI. We will also share recent use cases to convey, and increase awareness, among conference participants. As the global community faces more extreme wildfires, due to climate variability and change, there is an increased need for reliable data to inform, manage, and mitigate the impacts of these events. Through this work, NASA FIRMS is striving to level the playing field, by making information accessible to all; from policy makers to the private sector to historically marginalized communities. In doing so, NASA is promoting the all-hands-on-deck response needed to minimize the impacts of wildfires and harness the strengths of open science to address the greatest environmental challenge faced.

Jenny Hewson↗

DOE OSTI2025

Multimetallic Layered Composites (MMLCs) for Rapid, Economical Advanced Reactor Deployment (Final Report)

This project focused on the development of multi-metallic layered composites (MMLCs) for advanced fission reactor technologies. There are many instances where one alloy or material simply cannot meet all the demands thrown at it by a reactor system, or cannot allow it to perform as strongly as one would like. Instead of focusing all our effort on developing one perfect alloy, we seek to leverage the design principle of “separation of functionality,” used in many other arenas in design, to boost performance beyond single alloys alone. One illustrative example shows the power of this approach for molten salt-cooled reactors: A three meter tall, three meter diameter reactor vessel made of Incoloy 800 was quoted at $\$$500k in 2018. A Hastelloy N vessel was quoted at $\$$5M. An MMLC vessel, in which a layer of Hastelloy N would be weld-overlaid onto Incoloy 800, was quoted at $\$$700k, and it would achieve the same performance. The potential economic gains of leveraging this approach are therefore substantial. At a minimum, each MMLC would contain one core structural layer and one coolant-facing corrosion-resistant layer. Sometimes, MMLCs required buffer layers, as the structural and corrosion-resistant layers were metallurgically incompatible. In other words, they didn’t always play nice, thus separating layers compatible with both functioned as intermediaries to keep the composite together. However, in doing so we inevitably produce new interfaces, where new issues can arise. Therefore, this project focused on what happens at these interfaces from a combination of high temperatures, irradiation, corrosion, and time. After all, a reactor makes money when it is operating, and outages of any kind erode its economic viability. First, we set out to experimentally prove that MMLCs for at least two advanced reactor systems can be made, today, in US domestic facilities. In this respect we were successful – one MMLC (a Ni-201/Incoloy 800H composite) was successfully made and drawn into two-inch coolant piping. Others were attempted, though new issues relating to cracking in vanadium layers for one and radiation damage performance of the corrosion-resistant layer in another prevented us from moving further in those specific arenas – these are engineering problems which deserve continued focus after this project. Additional experimental work focused on long-term corrosion testing of the outermost layers of the salt-cooled and liquid lead-cooled MMLC concepts, which would then be fed into predictions of how long the MMLCs could last. Next, computational (thermodynamics and atomistic) simulation studies studied how much we expect the interfaces to “blend,” due to the mixing action of neutron irradiation. This eats into both the margin for the structural layer of each MMLC, as dilution from the corrosion-resistant layer into the structural layer would decrease the total load-bearing capacity of an MMLC of finite size. On the other hand, dilution of the corrosion-resistant layer into the structural layer further reduced the margin of corrodible material, reducing the lifetime of the MMLC or necessitating extra thickness to be imparted to the MMLC to meet its functional requirements. Work here focused on irradiation-induced segregation to predict new phases which may embrittle the MMLCs, as well as quantifying irradiation-induced mixing at each interface. The results showed that mixing is expected, but it is both steady and therefore predictable, and not lifetime-limiting for most MMLC concepts – it simply has to be accounted for in calculations of reactor performance when utilizing an MMLC. Then, full-core simulations using the experimentally-derived corrosion data, the computationally discovered irradiation-induced mixing data (partially validated by experiment), and existing, benchmarked core designs for large and small sized reactor concepts (one salt-cooled, one lead-cooled) were conducted to quantify any expansion of reactor operating envelopes achieved by utilizing these MMLCs. This new framework, called REX (Reactor Envelope Expansion), incorporates a combination of core neutronics, thermal hydraulics, and the material performance data derived from this project to see how using an MMLC expands advanced fission reactor operating envelopes. It was discovered that in some cases, MMLC utilization does indeed increase the maximum operating temperatures and cycle lengths of reactor concepts, while in other cases it does not. Finally, our tech-to-market (T2M) strategy was not necessarily to create specific embodiments of MMLCs for immediate sale (because getting into the nuclear market is incredibly slow and laden with regulation, this is a long-term goal), but rather immediate stimulation of US industry using the design approach of MMLCs derived from this project. In this respect we were successful, as one of the PhD students funded on this project co-founded Allium Engineering, Inc., which created a stainless steel / low-alloy steel MMLC to function as chloride corrosion-resistant rebar for embedding into concrete structures. Allium Engineering continues to be successful, having recently opened their first factory as of this writing.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗