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DOE OSTI2022

Fuzzy dark matter and the Dark Energy Survey Year 1 data

ABSTRACT Gravitational weak lensing by dark matter haloes leads to a measurable imprint in the shear correlation function of galaxies. Fuzzy dark matter (FDM), composed of ultralight axion-like particles of mass m ∼ 10−22 eV, suppresses the matter power spectrum and shear correlation with respect to standard cold dark matter. We model the effect of FDM on cosmic shear using the optimized halo model HMCode, accounting for additional suppression of the mass function and halo concentration in FDM as observed in N-body simulations. We combine Dark Energy Survey Year 1 (DES-Y1) data with the Planck cosmic microwave background anisotropies to search for shear correlation suppression caused by FDM. We find no evidence of suppression compared to the preferred cold dark matter model, and thus set a new lower limit to the FDM particle mass. Using a log-flat prior and marginalizing over uncertainties related to the non-linear model of FDM, we find a new, independent 95 per cent C.L. lower limit log10m > −23 combining Planck and DES-Y1 shear, an improvement of almost two orders of magnitude on the mass bound relative to CMB-only constraints. Our analysis is largely independent of baryonic modelling, and of previous limits to FDM covering this mass range. Our analysis highlights the most important aspects of the FDM non-linear model for future investigation. The limit to FDM from weak lensing could be improved by up to three orders of magnitude with $\mathcal {O}(0.1)$ arcmin cosmic shear angular resolution, if FDM and baryonic feedback can be simultaneously modelled to high precision in the halo model.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2023

Low-Energy Ion Scattering Intensities from Supported Nanoparticles: The Spherical Cap Model

Supported nanoparticles are of great importance to many technologies like fuel processing and chemical synthesis using catalysts and electrocatalysts, energy storage and generation using fuel cells and batteries, electrochemistry, magnetic information storage, and more. Low-energy ion scattering spectroscopy (LEIS) with noble gas ions like He+ is a powerful tool for the characterization of nanoparticles dispersed across flat support surfaces due to its ability to probe the elemental composition in the topmost atomic layer of a surface, providing quantitative information regarding the size and number density of nanoparticles. In this work, we present a derivation of the LEIS intensities expected from nanoparticles and the support material as a function of the average particle size, their number per unit area, and their contact angle with the support when modeled as spherical caps of the nanoparticle material dispersed over the surface of a flat support. The model assumes that the ion intensities are determined only by the physical blocking of linear ion trajectories and independent of the tilt angle of the local surface relative to the incident and scattered ion directions, an assumption we support by quantitative modeling of published data which tested tilt-angle effects. The model is a generalization to arbitrary contact angles of the hemispherical cap model, which assumes 90° contact angle and has been widely used to model spectroscopic signals in LEIS (and also in Auger and photoelectron spectroscopies) during nanoparticle growth. Here, this new model quantitatively reveals how LEIS signals are sensitive not only to the diameter and number density of the nanoparticle but also to their contact angle (or height/diameter ratio). With the use of additional data (e.g., from microscopy or adsorption microcalorimetry), the model presented here will enable more accurate determination of the average size, shape, and number density of supported nanoparticles based on LEIS intensity measurements.

99 GENERAL AND MISCELLANEOUS↗

DOE OSTI2021

Retaining Systems Engineering Model Meaning Through Transformation: Demo 2

Digital engineering strategies typically assume that digital engineering models interoperate seamlessly across the multiple different engineering modeling software applications involved, such as model- based systems engineering (MBSE), mechanical computer-aided design (MCAD), electrical computer-aided design (ECAD), and other engineering modeling applications. The presumption is that the data schema in these modeling software applications are structured in the familiar flat- tabular schema like any other software application. Engineering domain-specific applications (e.g., systems, mechanical, electrical, simulation) are typically designed to solve domain-specific problems, necessarily excluding explicit representations of non-domain information to help the engineer focus on the domain problems (system definition, design, simulation). Such exclusions become problematic in inter-domain information exchange. The obvious assumptions of one domain might not be so obvious to experts in another domain. Ambiguity in domain-specific language can erode the ability to enable different domain modeling applications to interoperate, unless the underlying language is understood and used as the basis for translation from one application to another. The engineering modeling software application industry has struggled for decades to enable these applications to interoperate. Industry standards have been developed, but they have not unified the industry. Why is this? The authors assert that the industry has relied on traditional database integration methods. The basic issue prohibiting successful application integration then is that traditional database-driven integration does not consider the distinct languages of each domain. An engineering models meaning is expressed through the underlying language of that engineering domain. In essence, traditional integration methods do not retain the semantic context (meaning) of the model. The basis of this research stems from the widely held assumption that systems engineering models are (or can be) structured according to the underlying semantic ontology of the model. This assumption can be imagined from two thoughts. 1) Digital systems engineering models are often represented using graph theory (the graph of a complex systems model can contain millions of nodes and edges). When examining the nodes one at a time and following the outbound edges of each node one by one, one can end up with rudimentary statements about the model (i.e., node A relates to node B), as in a semantic graph. 2) Likewise, from the study of natural languages, a sentence can be structured into unambiguous triples of subject-predicate-object within formal and highly expressive semantic ontologies. The rudimentary statements about a systems model discerned with graph theory closely mimic the triples used in the ontologies that try to structure natural languages. In other words, a systems models semantic graph can be (or is) structured into an ontology. Additionally, it is well established in industry that through natural language processing (NLP), which provides the means to create language structures, that computers can interpret ontological graphs. Therefore, the authors hypothesized that if the integrity of the underlying semantic structure of a systems model is retained, the contextual meaning of the model is retained. By structuring system models into the triples of the underlying ontology during the transformation from one MBSE application to another, the authors have provided a proof of the concept that the meaning of a system model can be retained during transformation. The authors assert that this is the missing ingredient in effective systems model-to-model interoperability. ACKNOWLEDGEMENTS The authors would like to thank the FY19 Model Interoperability team members who provided a solid foundation for the FY20 team to leverage: John McCloud, for the work he did to guide us toward the right use of technology that will appropriately discover and manipulate ontologies. Carlos Tafoya, for the work he did to develop an application programming interface (API)/Adapter that would export ontology-based data from GENESYS. Peter Chandler, for the work he did to architect our overall integration solution, with an eye toward the future that would influence a large-scale federated production-level systems engineering digital model ecosystem.

42 ENGINEERING↗

DOE OSTI2022

Twisted bilayers of thin film magnetic topological insulators

Twisted bilayer graphene (TBG) near "magic angles" has emerged as a rich platform for strongly correlated states of two-dimensional (2D) Dirac semimetals. Here we show that twisted bilayers of thin film magnetic topological insulators (MTIs) with large in-plane magnetization can realize flat bands near 2D Dirac nodes. Using a simple model for thin films of MTIs, we derive a continuum model for two such MTIs, twisted by a small angle with respect to each other. When the magnetization is in plane, we show that interlayer tunneling terms act as effective SU (2) vector potentials, which are known to lead to flat bands in TBG. We show that by changing the in-plane magnetization, it is possible to tune the twisted bilayer MTI band dispersion to quadratic band touching or to flat bands, similar to the TBG. If realized, this system can be a highly tunable platform for strongly correlated phases of two-dimensional Dirac semimetals.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2023

Enhanced Deuteron Coalescence Probability in Jets

The transverse-momentum ($p_T$) spectra and coalescence parameters $B_2$ of (anti)deuterons are measured in p-p collisions at $\sqrt{s}=13$ $\text{TeV}$ for the first time in and out of jets. In this measurement, the direction of the leading particle with the highest $p_T$ in the event ($p^{lead}_T > 5 GeV/c$) is used as an approximation for the jet axis. The event is consequently divided into three azimuthal regions, and the jet signal is obtained as the difference between the toward region, that contains jet fragmentation products in addition to the underlying event (UE), and the transverse region, which is dominated by the UE. The coalescence parameter in the jet is found to be approximately a factor of 10 larger than that in the underlying event. This experimental observation is consistent with the coalescence picture and can be attributed to the smaller average phase-space distance between nucleons in the jet cone as compared with the underlying event. The results presented in this Letter are compared to predictions from a simple nucleon coalescence model, where the phase-space distributions of nucleons are generated using pythia8 with the Monash 2013 tuning, and to predictions from a deuteron production model based on ordinary nuclear reactions with parametrized energy-dependent cross sections tuned on data. The latter model is implemented in pythia8.3. Both models reproduce the observed large difference between in-jet and out-of-jet coalescence parameters, although the almost flat trend of the $B^{Jet}_2$ is not reproduced by the models, which instead give a decreasing trend.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2023

Hyper Suprime-Cam Year 3 results: Cosmology from galaxy clustering and weak lensing with HSC and SDSS using the minimal bias model

Here, we present cosmological parameter constraints from a blind joint analysis of three two-point correlation functions measured from the Year 3 Hyper Suprime-Cam (HSC-Y3) imaging data, covering about 416 deg 2 , and the SDSS DR11 spectroscopic galaxies spanning the redshift range [0.15, 0.70]. We subdivide the SDSS galaxies into three luminosity-cut, and therefore nearly volume-limited samples separated in redshift, each of which acts as a large-scale structure tracer characterized by the measurement of the projected correlation function, w p ⁡(R). We also use the measurements of the galaxy-galaxy weak-lensing signal Δ⁢Σ⁡(R) for each of these SDSS samples which act as lenses for a secure sample of source galaxies selected from the HSC-Y3 shape catalog based on their photometric redshifts. We combine these measurements with the cosmic shear correlation functions, ξ ± ⁡($\vartheta$) measured for our HSC source sample. We model these observables with the minimal bias model of the galaxy clustering observables in the context of a flat Λ⁢CDM cosmology. We use conservative scale cuts, R >12 and 8⁢ℎ -1 Mpc for Δ⁢Σ and w p , respectively, where the minimal bias model is valid, in addition to conservative prior on the residual bias in the mean redshift of the HSC photometric source galaxies. We present various validation tests of our model as well as analysis methods. Our baseline analysis yields S 8 = $0.77⁢5^{+0.043}_{-0.038}$ (68% C.I.) for the Λ⁢CDM model, after marginalizing over uncertainties in other parameters. Our value of S 8 is consistent with that from the Planck 2018 data, but the credible interval of our result is still relatively large. We show that various internal consistency tests based on different splits of the data are passed. Our results are statistically consistent with those of a companion paper, which extends this analysis to smaller scales with an emulator-based halo model, using Δ⁢Σ⁡(R) and w p ⁡(R) down to R >3 and 2⁢ℎ -1 Mpc, respectively.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2025

Crack formation in strained β-(AlxGa 1−x ) 2 O 3 films grown on (010) β-Ga 2 O 3 substrates

The cracking and local strain relaxation in (010) (Al x Ga 1−x ) 2 O 3 films grown on Ga 2 O 3 substrates are assessed in terms of film composition and thickness. We utilize x-ray diffraction and electron microscopy techniques combined with simulation and modeling to investigate that film cracking on curvature (flatness) has a directly proportional relationship with film thickness and/or aluminum content. Cross section transmission electron microscopy reveals that cracks along both the (001) and (100) cleavage planes penetrate into the substrate. The diffuse scattered intensity observed in reciprocal space maps (RSMs) is directly correlated with the tilt that is introduced due to the change in the deformation conditions near the cracks. While asymmetric RSMs show that the layers are fully strained, the diffuse scattering distribution in reciprocal space can be interpreted to show that the cracking relaxes and locally tilts the lattice ∼350 nm from the crack edges, which is consistent with the larger radius of curvature associated with the films with higher crack densities. For example, a 200 nm (Al 0.13 Ga 0.87 ) 2 O 3 thick film has an average inter-crack spacing of 3.3 µm, so most of the epitaxial layer is fully strained except near the cracks where it deforms elastically and is consistent with the gallium oxide Poisson ratio. A reciprocal space model was developed, which imports the strain and tilt distributions (based on finite element modeling) to match the features observed in the experimental maps. We also note that previous studies involving (Al x Ga 1−x ) 2 O 3 films may show evidence of cracking as observed in their symmetric and asymmetric RSMs.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Burst pressure models and validations for thick-walled pipelines containing corrosion defects

Corrosion is one major threat to pipeline integrity. Over the past decades, many corrosion models have been developed for determining the remaining strength of corroded pipelines, including ASME B31.G, Modified B31.G, LPC, PCORRC and their modified models. All these corrosion models are applicable only to large diameter, thin-walled pipelines with a diameter to wall thickness ratio D/t ≥ 20. In practice, many pipelines have a small diameter and thick wall with a D/t ratio < 20, and thus an adequate corrosion model is needed for assessing remaining strength for corroded thick-walled pipelines. This paper briefly reviews the theoretical burst pressure models for defect-free thin and thick-walled pipelines and four representative corrosion assessment models for thin-walled corroded pipelines. On this basis, two modified corrosion models are proposed to thick-walled pipelines in terms of the average shear stress yield theory. To verify the proposed corrosion models, comprehensive validations are performed. Numerical validations include the elastic-plastic finite element analysis to determine burst pressure for pipelines without and with corrosion defects and the model evaluation using a large dataset of available FEA results of burst pressure for machined defects. Experimental validations include a set of burst pressure tests for defect-free thick-walled pipes with different thicknesses and the model evaluation using one large burst dataset for machined defects with flat bottoms and another large dataset for real corrosion defects with curved river bottom profiles. Both numerical and experimental validations show that the proposed corrosion models can more accurately predict the remaining strength for corroded thin and thick-walled pipelines.

Pipeline↗

DOE OSTI2024

Correlated topological flat bands in rhombohedral graphite

Flat bands and nontrivial topological physics are two important topics of condensed matter physics. With a unique stacking configuration analogous to the Su–Schrieffer–Heeger model, rhombohedral graphite (RG) is a potential candidate for realizing both flat bands and nontrivial topological physics. Here, in this study, we report experimental evidence of topological flat bands (TFBs) on the surface of bulk RG, which are topologically protected by bulk helical Dirac nodal lines via the bulk-boundary correspondence. Moreover, upon in situ electron doping, the surface TFBs show a splitting with exotic doping evolution, with an order-of-magnitude increase in the bandwidth of the lower split band, and pinning of the upper band near the Fermi level. These experimental observations together with Hartree–Fock calculations suggest that correlation effects are important in this system. Our results demonstrate RG as a platform for investigating the rich interplay between nontrivial band topology, correlation effects, and interaction-driven symmetry-broken states.

36 MATERIALS SCIENCE↗

DOE OSTI2026

First Solar Thermal Energy Planner (STEP 1) and Nationwide Industrial Heat and Power Analysis

The First Solar Thermal Energy Planner (STEP 1) and Nationwide Industrial Heat and Power Analysis (aka the STEP 1 Project or the Project) aimed to (1) developed a brand-new web tool that could provide decision support through free, rapid techno-economic analysis of behind-the-meter solar+storage systems for industrial process heat and (2) conduct high-level analyses of the cost-competitiveness of the same systems across the US in key sectors. The STEP 1 web tool collects key location, land availability, thermal load profile, proccess heat temperature and media, and other key parameters through an easy-to-use user interface (UI). The UI was designed to meet the user at their level of understanding by minimizing the number of required inputs as much as possible while including options for more nuanced inputs if the user desires. STEP 1 advises users on which solar thermal tehcnologies that could fit their needs based on the inputs provided (namely process media and temperature). The tool can model a wide range of solar thermal technologies including flat plate collectors, evacuated tubes, parabolic troughs, linear Fresnel, and molten salt towers all with corresponding thermal energy storage (TES) - solar PV with resistive heating and TES is also included. Once the parameters are collected, a nominal thermal energy production profile for the facility's location is generated using NREL's System Advisory Model (SAM) and then passed to a modified version of NREL's REopt platform to optimize the size (capacity) and dispatch of the solar+storage system to minimize lifecycle costs subject to energy balance, fuel and electricity rates, emission reductions goals, and other constraints. This entire process takes less than 20 minutes, is completely free, requires zero coding skills, and provides the user with a high-level assessment on the techno-economic feasability of deploying solar+storage systems for their energy needs. In addition to the development of the STEP 1 web tool, the project completed two complementary analyses focused on leveraging the backend code of STEP 1, public industrial facility locations and fuel consumption data, and key sector information to assess the economic opportunity of reducing fuel costs at various levels of capacity factor around the US. Both analyses found that there are key markets, locations, industrial sectors (namely food and beverage), and degrees of offset where solar thermal technologies could be cost-effectively deployed, highlighting a key market entry point for these technologies, and assessing deployment potential. In summary, the STEP 1 project improved the opportunities for solar+storage systems to expand into the industrial process heat market through breaking down barriers to assessing these technologies.

14 SOLAR ENERGY↗

DOE OSTI2020

Long way to Ricci flatness

We study two-dimensional weighted N = (2) supersymmetric CP models with the goal of exploring their infrared (IR) limit. WCP(N, N ~ ) are simplified versions of world-sheet theories on non-Abelian strings in four-dimensional N = 2 QCD. In the gauged linear sigma model (GLSM) formulation, WCP(N, N ~ ) has N charges +1 and N ~ charges –1 fields. As well-known, at N ~ = N this GLSM is conformal. Its target space is believed to be a non-compact Calabi-Yau manifold. We mostly focus on the N = 2 case, then the Calabi-Yau space is a conifold.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2022

Universal suppression of superfluid weight by non-magnetic disorder in $s$-wave superconductors independent of quantum geometry and band dispersion

Motivated by the experimental progress in controlling the properties of the energy bands in superconductors, significant theoretical efforts have been devoted to study the effect of the quantum geometry and the flatness of the dispersion on the superfluid weight. In conventional superconductors, where the energy bands are wide and the Fermi energy is large, the contribution due to the quantum geometry is negligible, but in the opposite limit of flat-band superconductors the superfluid weight originates purely from the quantum geometry of Bloch wave functions. Here, we study how the energy band dispersion and the quantum geometry affect the disorder-induced suppression of the superfluid weight. In particular, we consider non-magnetic disorder and s-wave superconductivity. Surprisingly, we find that the disorder-dependence of the superfluid weight is universal across a variety of models, and independent of the quantum geometry and the flatness of the dispersion. Our results suggest that a flat-band superconductor is as resilient to disorder as a conventional superconductor.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2020

Complex Fluorine Chemical Potential Effects on the Shape and Compositional Heterogeneity of KTa 1– x Nb x O 3 Nanoparticles

When kinetic conditions dominate and dictate the growth in a nanoparticle synthesis, properties of the synthesis environment can have considerable effects on the properties of the products. Such effects were studied here, where the solution environment was changed via the addition of KF to the hydrothermal syntheses of KTa 1– x Nb x O 3 and KTaO 3 . One result demonstrated the straightforward cause-and-effect relationship between the solution and reaction kinetics: KF directly increased the solution stability of the Ta species and therefore decreased its reaction rate, resulting in a change in composition heterogeneity of Ta and Nb in the KTa 1– x Nb x O 3 particles. However, not all effects are so simple; changing the chemical potential of the solution with KF can also promote the formation of particles with anisotropic defect enhanced kinetic Wulff shapes instead of cuboidal shapes. The increased F chemical potential in the solution enabled the formation of planar defects in the bulk, which accelerated growth in-plane to form particles characterized by flat rectangular flake geometries. In this work, thermodynamic modeling with density functional theory calculations confirmed that sufficient KF concentrations can drive the formation of a defect phase K n +1 Ta n O 3 n F.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Reconsidering tympanal-acoustic interactions leads to an improved model of auditory acuity in a parasitoid fly

Although most binaural organisms locate sound sources using neurological structures to amplify the sounds they hear, some animals use mechanically coupled hearing organs instead. One of these animals, the parasitoid fly Ormia ochracea (O. ochracea), has astoundingly accurate sound localization abilities. It can locate objects in the azimuthal plane with a precision of 2°, equal to that of humans, despite an intertympanal distance of only 0.5 mm, which is less than 1/100th of the wavelength of the sound emitted by the crickets that it parasitizes. O. ochracea accomplishes this feat via mechanically coupled tympana that interact with incoming acoustic pressure waves to amplify differences in the signals received at the two ears. In 1995, Miles et al developed a model of hearing mechanics in O. ochracea that represents the tympana as flat, front-facing prosternal membranes, though they lie on a convex surface at an angle from the flies' frontal and transverse planes. The model works well for incoming sound angles less than ±30° but suffers from reduced accuracy (up to 60% error) at higher angles compared to response data acquired from O. ochracea specimens. Despite this limitation, it has been the basis for bio-inspired microphone designs for decades. Here, we present critical improvements to this classic hearing model based on information from three-dimensional reconstructions of O. ochracea's tympanal organ. We identified the orientation of the tympana with respect to a frontal plane and the azimuthal angle segment between the tympana as morphological features essential to the flies' auditory acuity, and hypothesized a differentiated mechanical response to incoming sound on the ipsi- and contralateral sides that depend on these features. We incorporated spatially-varying model coefficients representing this asymmetric response, making a new quasi-two-dimensional (q2D) model. The q2D model has high accuracy (average errors of under 10%) for all incoming sound angles. This improved biomechanical model may inform the design of new microscale directional microphones and other small-scale acoustic sensor systems.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Correlated insulating phases of twisted bilayer graphene at commensurate filling fractions: A Hartree-Fock study

Motivated by the recently observed insulating states in twisted bilayer graphene, we study the nature of the correlated insulating phases of the twisted bilayer graphene at commensurate filling fractions. Iin this work, we use the continuum model and project the Coulomb interaction onto the flat bands to study the ground states by using a Hartree-Fock approximation. In the absence of the hexagonal boron nitride substrate, the ground states are the intervalley coherence states at charge neutrality (filling $\textit{ν}$ = 0 , or four electrons per moiré cell) and at $\textit{ν}$ = –1/4 and –1/2 (three and two electrons per cell, respectively) and the $C_2\mathcal{T}$ symmetry-broken state at $\textit{ν}$ = –3/4 (one electron per cell). The hexagonal boron nitride substrate drives the ground states at all $\textit{ν}$ into $C_2\mathcal{T}$ symmetry broken-states. Our results provide good reference points for further study of the rich correlated physics in the twisted bilayer graphene.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2025

Phonon second harmonic generation in NaBr studied by inelastic neutron scattering and computer simulation

The phenomenon of second harmonic generation (SHG) was found for phonons in anharmonic NaBr by inelastic neutron scattering. The temperature dependence of this phonon SHG was measured from 300 K to 650 K. At 300 K the second harmonic (SH) is seen as a high-energy branch around 33 meV, nearly independent of $\overrightarrow{Q}$. The temperature effective potential (TDEP) method and classical molecular dynamics (MD) simulation with machine learning interatomic potential were able to reproduce the SH, and showed that SHG occurs with the flat transverse optical (TO) phonon branch. A classical model of a nonlinear medium explains the intensity and lifetime of the SH, compared to those of the TO modes. Also successful was a quantum model based on the Heisenberg-Langevin equation for interacting phonons coupled to a thermal bath, which also predicts a spectral distribution of the SH. In conclusion, the measured temperature dependence of the intensity of the second harmonic showed that it follows the Planck distribution of a one-phonon quasiparticle, and not two TO phonons.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Evaluating Implementations of the Immersed Boundary Method in the Weather Research and Forecasting Model

The terrain-following coordinate system used by many atmospheric models can cause numerical instabilities due to discretization errors as resolved terrain slopes increase and the grid becomes highly skewed. The immersed boundary (IB) method, which does not require the grid to conform to the terrain, has been shown to alleviate these errors, and has been used successfully for high-resolution atmospheric simulations over steep terrain, including vertical building surfaces. Since many previous applications of IB methods to atmospheric models have used very fine grid resolution (5 m or less), the present study seeks to evaluate IB method performance over a range of grid resolutions and aspect ratios. Two classes of IB algorithms, velocity reconstruction and shear stress reconstruction, are tested within the common framework of the Weather Research and Forecasting (WRF) Model. Performance is evaluated in two test cases, one with flat terrain and the other with the topography of Askervein Hill, both under neutrally stratified conditions. WRF-IB results are compared to similarity theory, observations, and native WRF results. Despite sensitivity to the location at which the IB intersects the model grid, the velocity reconstruction IB method shows consistent performance when used with a hybrid RANS/LES surface scheme. The shear stress reconstruction IB method is not sensitive to the grid intersection, but is less consistent and near-surface velocity errors can occur at coarse resolutions. This study represents an initial investigation of IB method variability across grid resolutions in WRF. Future work will focus on improving IB method performance at intermediate to coarse resolutions.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2026

Revisiting the Anisotropic Complex Refractive Indices of Sodium Nitrate for Interpretation of the Reflectance Spectrum of Pressed Pellets

Reflectance spectroscopy is notoriously confounding in that the measured spectral response is highly dependent upon the morphology of the sample. Fortunately, all such perturbations are neatly encoded by the complex refractive index of the sample. Herein, we seek to quantitatively model the measured infrared reflectance spectrum of a specularly flat pressed pellet sample of the birefringent compound, sodium nitrate. Single crystals of sodium nitrate were synthesized via a slow evaporation process and spectroscopically analyzed using polarization-dependent infrared single-angle reflectance spectroscopy. The anisotropic complex refractive index was measured from 7500 to 300 cm-1 (1.33 to 33.33 µm). The deduced anisotropic optical constants were found to be consistent with those previously reported. Once measured and validated, the optical constants were applied to model the pressed pellet reflectance spectrum. It was evident that an average of the anisotropic refractive indices was insufficient to account for the measured pellet reflectance. In order to account for contributions of all possible microcrystalline orientations within the pellet, the Python package PYELLI was used to calculate a basis set of orientation-dependent reflection spectra spanning the distinct ? and ? Euler rotations of the uniaxial crystal. When the population of orientations was allowed to vary freely in a spectral fit analysis, the fit-deduced orientations were tightly clustered along f = 45º, hinting at residual anisotropy in the pressed pellet sample. Conversely, an equally valid spectral fit (with marginally worse fit metric) was obtained when the population was constrained to an isotropic distribution of orientations. Subsequent non-zero cross-polarization reflectance measurements likewise suggested anisotropy in the pellet. However, both grazing incidence wide-angle x-ray scattering and scanning electron microscopy measurements revealed that the microcrystal orientations at the surface of the pressed pellet sample were isotropically distributed (and that the average crystallite size was larger than ?/10). Application of the measured complex refractive indices for modeling the reflectance spectrum of the pressed pellet, and rectification of these seemingly contradictory observations will be discussed.

Wilhelm, Michael J.↗