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

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NASA NTRS1994

Multifractal characterizations of nonstationarity and intermittency in geophysical fields: Observed, retrieved, or simulated

Geophysical data rarely show any smoothness at any scale, and this often makes comparison with theoretical model output difficult. However, highly fluctuating signals and fractal structures are typical of open dissipative systems with nonlinear dynamics, the focus of most geophysical research. High levels of variability are excited over a large range of scales by the combined actions of external forcing and internal instability. At very small scales we expect geophysical fields to be smooth, but these are rarely resolved with available instrumentation or simulation tools; nondifferentiable and even discontinuous models are therefore in order. We need methods of statistically analyzing geophysical data, whether measured in situ, remotely sensed or even generated by a computer model, that are adapted to these characteristics. An important preliminary task is to define statistically stationary features in generally nonstationary signals. We first discuss a simple criterion for stationarity in finite data streams that exhibit power law energy spectra and then, guided by developments in turbulence studies, we advocate the use of two ways of analyzing the scale dependence of statistical information: singular measures and qth order structure functions. In nonstationary situations, the approach based on singular measures seeks power law behavior in integrals over all possible scales of a nonnegative stationary field derived from the data, leading to a characterization of the intermittency in this (gradient-related) field. In contrast, the approach based on structure functions uses the signal itself, seeking power laws for the statistical moments of absolute increments over arbitrarily large scales, leading to a characterization of the prevailing nonstationarity in both quantitative and qualitative terms. We explain graphically, step by step, both multifractal statistics which are largely complementary to each other. The geometrical manifestations of nonstationarity and intermittency, 'roughness' and 'sparseness', respectively, are illustrated and the associated analytical (differentiability and continuity) properties are discussed. As an example, the two techniques are applied to a series of recent measurements of liquid water distributions inside marine stratocumulus decks; these are found to be multifractal over scales ranging from approximately 60 m to approximately 60 km. Finally, we define the 'mean multifractal plane' and show it to be a simple yet comprehensive tool with many applications including data intercomparison, (dynamical or stochastic) model and retrieval validations.

Davis, Anthony↗
NASA NTRS2001

Advanced Methods for Aircraft Engine Thrust and Noise Benefits: Nozzle-Inlet Flow Analysis

The Fluid Mechanics and Acoustics Laboratory at Hampton University (HU/FM&AL) jointly with the NASA Glenn Research Center has conducted four connected subprojects under the reporting project. Basically, the HU/FM&AL Team has been involved in joint research with the purpose of theoretical explanation of experimental facts and creation of accurate numerical simulation techniques and prediction theory for solution of current problems in propulsion systems of interest to the NAVY and NASA agencies. This work is also supported by joint research between the NASA GRC and the Institute of Mechanics at Moscow State University (IM/MSU) in Russia under a CRDF grant. The research is focused on a wide regime of problems in the propulsion field as well as in experimental testing and theoretical and numerical simulation analyses for advanced aircraft and rocket engines. The FM&AL Team uses analytical methods, numerical simulations and possible experimental tests at the Hampton University campus. The fundamental idea uniting these subprojects is to use nontraditional 3D corrugated and composite nozzle and inlet designs and additional methods for exhaust jet noise reduction without essential thrust loss and even with thrust augmentation. These subprojects are: (1) Aeroperformance and acoustics of Bluebell-shaped and Telescope-shaped designs; (2) An analysis of sharp-edged nozzle exit designs for effective fuel injection into the flow stream in air-breathing engines: triangular-round, diamond-round and other nozzles; (3) Measurement technique improvement for the HU Low Speed Wind Tunnel; a new course in the field of aerodynamics, teaching and training of HU students; experimental tests of Mobius-shaped screws: research and training; (4) Supersonic inlet shape optimization. The main outcomes during this reporting period are: (l) Publications: The AIAA Paper #00-3170 was presented at the 36th AIAA/ASME/SAE/ASEE Joint Propulsion Conference, 17-19 June, 2000, Huntsville, AL. The AIAA Paper #01-1893 has been accepted for the AIAA/NAL-NASDA-ISAS 10th International Space Planes and Hypersonic Systems and Technologies Conference, 24-27 April 2001, Kyoto, Japan. The AIAA Paper #01 -3204 has been accepted for presentation at the 37th AIAA/ASME/SAE/ASEE Joint Propulsion Conference, being held on 08-11 July, in Salt Lake City, UT; (2) A U.S. patent #6,082,635 was granted on July 4, 2000; (3) Grants and proposals: The H U/ FM&AL was awarded the NASA grant NAG-3-2495 in October 2000 and the laboratory is a primary U.S. research team in a joint project under the CRDF award granted to the NASA GRC and IM/MSU (Russia) in July 2000; (4) Theory and numerical simulations: Analytical theory, numerical simulation, comparison of theoretical with experimental results, and modification of theoretical approaches, models, grids, etc., have been conducted for several complicated 2D and 3D nozzle and inlet designs using NASA, ICASE, and IM/MSU codes based on full Euler and Navier-Stokes solvers: CFL3D, FLUENT, and GODUNOV, and others; (5) Experimental Tests: (a) A new course: "Advanced Aerodynamics and Aircraft Performance" presented in spring semester, 2001; training and experimental test research using the HU LSWT. (b) Small-scale M6bius-shaped screws were tested in different conditions and their application has shown essential benefits by comparison with traditional designs; (6) Installation in the FM&AL computer system: second software TECPLOT 8.0 for the UNIX SGI workstation and free TECPLOT 7.5 for the PC Dell computer, and 2D and 3D GRIDGEN (version 9) for the UNIX SGI as well as installation of two free NASA codes, 3D MAG and VULCAN; (7) Student Research Activity: Involvement of two undergraduate students as research assistants in the current research project.

Gilinsky, Mikhail↗
DOE OSTI2025

Bayesian inference of anisotropic 2D small-angle scattering from sparse measurement

Here, we present a Bayesian inference framework for reconstructing anisotropic two-dimensional small-angle scattering (2D SAS) patterns from sparse, noisy, or partially missing data. The method combines a symmetry-aware angular basis with radial Gaussian process priors to enable accurate, training-free interpolation and denoising. Computational benchmarks demonstrate reliable recovery of both isotropic and high-order anisotropic features under severe data reduction. Experimental validations on stretched polymers, sheared wormlike micelles, and carbon fibers show improved fidelity and resolution compared to raw measurements, achieving comparable accuracy with up to 50-fold fewer detected neutrons. This approach enables quantitative structural analysis under low-flux, time-limited, or single-shot conditions, extending the applicability of 2D SAS techniques to compact neutron sources and mechanically driven soft matter systems undergoing transient structural changes.

Tung, Chi-Huan [Oak Ridge National Laboratory (ORN↗
DOE OSTI2024

Root Cause Correlation Analysis of Software Failures via Orthogonal Defect Classification and Natural Language Processing

Systems theoretic process analysis (STPA) is becoming an increasingly popular technique to assess how complex digital software systems can fail. Rather than defining failures by their observable failure events, which may be sparse especially for safety rated nuclear digital instrumentation and control systems (DI&C), failures are defined as postulated unsafe actions under specific contextual conditions. This permits a top-down analysis of system hazards and identifies whether imposed constraints and requirements can sufficiently address undesirable hazards. However, STPA is a qualitative approach at identifying inadequacies in the development process and cannot currently be used to quantify unsafe action likelihoods for probabilistic risk assessment. Therefore, in this work, we examine the root causes of software failure and explore whether a consistent correlation can be linked to specific unsafe action classes. We implement Lbl2Vec, an unsupervised document classification and retrieval algorithm, on a database of 4,096 software defect reports acquired from various open-source software systems. By analyzing sentence structure, embedded labels, and word vectors, we show that certain defect types positively correlate to specific unsafe action classes over others. The correlations developed can be used to estimate the failure probability of safety intended DI&C systems which provides a licensing basis for nuclear plant modernization efforts.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
NASA NTRS1992

Research in computational fluid dynamics and analysis of algorithms

Recently, higher-order compact schemes have seen increasing use in the DNS (Direct Numerical Simulations) of the Navier-Stokes equations. Although they do not have the spatial resolution of spectral methods, they offer significant increases in accuracy over conventional second order methods. They can be used on any smooth grid, and do not have an overly restrictive CFL dependence as compared with the O(N(exp -2)) CFL dependence observed in Chebyshev spectral methods on finite domains. In addition, they are generally more robust and less costly than spectral methods. The issue of the relative cost of higher-order schemes (accuracy weighted against physical and numerical cost) is a far more complex issue, depending ultimately on what features of the solution are sought and how accurately they must be resolved. In any event, the further development of the underlying stability theory of these schemes is important. The approach of devising suitable boundary clusters and then testing them with various stability techniques (such as finding the norm) is entirely the wrong approach when dealing with high-order methods. Very seldom are high-order boundary closures stable, making them difficult to isolate. An alternative approach is to begin with a norm which satisfies all the stability criteria for the hyperbolic system, and look for the boundary closure forms which will match the norm exactly. This method was used recently by Strand to isolate stable boundary closure schemes for the explicit central fourth- and sixth-order schemes. The norm used was an energy norm mimicking the norm for the differential equations. Further research should be devoted to BC for high order schemes in order to make sure that the results obtained are reliable. The compact fourth order and sixth order finite difference scheme had been incorporated into a code to simulate flow past circular cylinders. This code will serve as a verification of the full spectral codes. A detailed stability analysis by Carpenter (from the fluid Mechanics Division) and Gottlieb gave analytic conditions for stability as well as asymptotic stability. This had been incorporated in the code in form of stable boundary conditions. Effects of the cylinder rotations had been studied. The results differ from the known theoretical results. We are in the middle of analyzing the results. A detailed analysis of the effects of the heating of the cylinder on the shedding frequency had been studied using the above schemes. It has been found that the shedding frequency decreases when the wire was heated. Experimental work is being carried out to affirm this result.

Gottlieb, David↗
NASA NTRS1999

Realistic NLTE Radiative Transfer for Modeling Stellar Winds

This NASA grant supported the development of codes to solve the non-LTE multi-level spherical radiative transfer problem in the presence of velocity fields. Much of this work was done in collaboration with Graham Harper (CASA, University of Colorado). These codes were developed for application to the cool, low-velocity winds of evolved late-type stars. Particular emphasis was placed on modeling the wind of lambda Velorum (K4 lb), the brightest K supergiant in the sky, based on extensive observations of the ultraviolet spectrum with the HST/GHRS from GO program 5307. Several solution techniques were examined, including the Eddington factor Approach described in detail by Bennett & Harper (1997). An Eddington factor variant of Harper's S-MULTI code (Harper 1994) for stationary atmospheres was developed and implemented, although full convergence was not realized. The ratio of wind terminal velocity to turbulent velocity is large (approx. 0.3-0.5) in these cool star winds so this assumption of stationarity provides reasonable starting models. Final models, incorporating specified wind laws, were converged using the comoving CRD S-MULTI code. Details of the solution procedure were published by Bennett & Harper (1997). Our analysis of the wind of lambda Vel, based on wind absorption superimposed on chromospheric emission lines in the ultraviolet, can be found in Carpenter et al. (1999). In this paper, we compare observed wind absorption features to an exact CRD calculation in the comoving frame, and also to a much quicker, but approximate, method using the SEI (Sobolev with Exact Integration) code of Lamers, Cerruti-Sola, & Perinotto (1987). Carpenter et al. (1999) provide detailed comparisons of the exact CRD and approximate SEI results and discuss when SEI is adequate to use for computing wind line profiles. Unfortunately, the observational material is insufficient to unambiguously determine the wind acceleration law for lambda Vel. Relatively few unblended Fe II lines of optical depth sensitive to the wind acceleration region are present in the existing HST/GHRS data set. Most of the Fe II lines are either too optically thick (resulting in a board, black wind absorption profile) or too optically thin (resulting in no wind absorption feature present). Also, most of the ultraviolet spectra obtained from HST GO-5307 was at medium resolution (R approx. 40,000, corresponding to a velocity resolution of 7.5 km/s). This is simply inadequate to resolve the turbulence in the outer wind; a key parameter in theoretical wind models. We can now say that an unambiguous determination of the wind velocity law in lambda Vel will require complete coverage of the ultraviolet spectrum at high dispersion (R approx. 10(exp 5), or 3 km/s). This is now feasible usin, the STIS echelle spectrograph on-board HST.

Bennett, Philip D.↗
NASA NTRS1999

Engineering Overview of a Multidisciplinary HSCT Design Framework Using Medium-Fidelity Analysis Codes

An objective of the HPCC Program at NASA Langley has been to promote the use of advanced computing techniques to more rapidly solve the problem of multidisciplinary optimization of a supersonic transport configuration. As a result, a software system has been designed and is being implemented to integrate a set of existing discipline analysis codes, some of them CPU-intensive, into a distributed computational framework for the design of a High Speed Civil Transport (HSCT) configuration. The proposed paper will describe the engineering aspects of integrating these analysis codes and additional interface codes into an automated design system. The objective of the design problem is to optimize the aircraft weight for given mission conditions, range, and payload requirements, subject to aerodynamic, structural, and performance constraints. The design variables include both thicknesses of structural elements and geometric parameters that define the external aircraft shape. An optimization model has been adopted that uses the multidisciplinary analysis results and the derivatives of the solution with respect to the design variables to formulate a linearized model that provides input to the CONMIN optimization code, which outputs new values for the design variables. The analysis process begins by deriving the updated geometries and grids from the baseline geometries and grids using the new values for the design variables. This free-form deformation approach provides internal FEM (finite element method) grids that are consistent with aerodynamic surface grids. The next step involves using the derived FEM and section properties in a weights process to calculate detailed weights and the center of gravity location for specified flight conditions. The weights process computes the as-built weight, weight distribution, and weight sensitivities for given aircraft configurations at various mass cases. Currently, two mass cases are considered: cruise and gross take-off weight (GTOW). Weights information is obtained from correlations of data from three sources: 1) as-built initial structural and non-structural weights from an existing database, 2) theoretical FEM structural weights and sensitivities from Genesis, and 3) empirical as-built weight increments, non-structural weights, and weight sensitivities from FLOPS. For the aeroelastic analysis, a variable-fidelity aerodynamic analysis has been adopted. This approach uses infrequent CPU-intensive non-linear CFD to calculate a non-linear correction relative to a linear aero calculation for the same aerodynamic surface at an angle of attack that results in the same configuration lift. For efficiency, this nonlinear correction is applied after each subsequent linear aero solution during the iterations between the aerodynamic and structural analyses. Convergence is achieved when the vehicle shape being used for the aerodynamic calculations is consistent with the structural deformations caused by the aerodynamic loads. To make the structural analyses more efficient, a linearized structural deformation model has been adopted, in which a single stiffness matrix can be used to solve for the deformations under all the load conditions. Using the converged aerodynamic loads, a final set of structural analyses are performed to determine the stress distributions and the buckling conditions for constraint calculation. Performance constraints are obtained by running FLOPS using drag polars that are computed using results from non-linear corrections to the linear aero code plus several codes to provide drag increments due to skin friction, wave drag, and other miscellaneous drag contributions. The status of the integration effort will be presented in the proposed paper, and results will be provided that illustrate the degree of accuracy in the linearizations that have been employed.

Weston, R. P.↗
NASA NTRS2000

Global to Microscale Evolution of the Pinatubo Volcanic Aerosol Derived from Diverse Measurements and Analyses

We assemble data on the Pinatubo aerosol from space, air, and ground measurements, develop a composite picture, and assess the consistency and uncertainties of measurement and retrieval techniques. Satellite infrared spectroscopy, particle morphology, and evaporation temperature measurements agree with theoretical calculations in showing a dominant composition of H2SO4-H20 mixture, with H2SO4 weight fraction of 65-80% for most stratospheric temperatures and humidities. Important exceptions are (1) volcanic ash, present at all heights initially and just above the tropopause until at least March 1992, and (2) much smaller H2SO4 fractions at the low temperatures of high-latitude winters and the tropical tropopause. Laboratory spectroscopy and calculations yield wavelength- and temperature-dependent refractive indices for the H2SO4-H20 droplets. These permit derivation of particle size information from measured optical depth spectra, for comparison to impactor and optical-counter measurements. All three techniques paint a generally consistent picture of the evolution of R(sub eff), the effective radius. In the first month after the eruption, although particle numbers increased greatly, R(sub eff) outside the tropical core was similar to preeruption values of approx. 0.1 to 0.2 microns, because numbers of both small (r < 0.2 microns) and large (r > 0.6 microns) particles increased. In the next 3-6 months, extracore R(sub eff) increased to approx. 0.5 microns, reflecting particle growth through condensation and coagulation. Most data show that R(sub eff) continued to increase for about 1 year after the eruption. R(sub eff) values up to 0.6 - 0.8 microns or more are consistent with 0.38 - 1 micron optical depth spectra in middle to late 1992 and even later. However, in this period, values from in situ measurements are somewhat less. The difference might reflect in situ undersampling of the very few largest particles, insensitivity of optical depth spectra to the smallest particles, or the inability of flat spectra to place an upper limit on particle size. Optical depth spectra extending to wavelengths lambda > 1 micron are required to better constrain R(sub eff), especially for R(sub eff) > 0.4 microns. Extinction spectra computed from in situ size distributions are consistent with optical depth measurements; both show initial spectra with lambda(sub max) <= 0.42 microns, thereafter increasing to 0.78 <= lambda(sub max) <= 1 micron. Not until 1993 do spectra begin to show a clear return to the preeruption signature of lambda(sub max) <= 0.42 microns. The twin signatures of large R(sub eff) (> 0.3 microns) and relatively flat extinction spectra (0.4 - 1 microns) are among the longest-lived indicators of Pinatubo volcanic influence. They persist for years after the peaks in number, mass, surface area, and optical depth at all wavelengths <= 1 microns. This coupled evolution in particle size distribution and optical depth spectra helps explain the relationship between global maps of 0.5- and 1.0-micron optical depth derived from the Advanced Very High Resolution Radiometer (AVHRR) and Stratospheric Aerosol and Gas Experiment (SAGE) satellite sensors. However, there are important differences between the AVHRR and SAGE midvisible optical thickness products. We discuss possible reasons for these differences and how they might be resolved.

Russell, P. B.↗
DOE OSTI2022

Bridging microscopy with molecular dynamics and quantum simulations: an atomAI based pipeline

Recent advances in (scanning) transmission electron microscopy have enabled a routine generation of large volumes of high-veracity structural data on 2D and 3D materials, naturally offering the challenge of using these as starting inputs for atomistic simulations. In this fashion, the theory will address experimentally emerging structures, as opposed to the full range of theoretically possible atomic configurations. However, this challenge is highly nontrivial due to the extreme disparity between intrinsic timescales accessible to modern simulations and microscopy, as well as latencies of microscopy and simulations per se. Addressing this issue requires as a first step bridging the instrumental data flow and physics-based simulation environment, to enable the selection of regions of interest and exploring them using physical simulations. Here we report the development of the machine learning workflow that directly bridges the instrument data stream into Python-based molecular dynamics and density functional theory environments using pre-trained neural networks to convert imaging data to physical descriptors. Additionally, the pathways to ensure structural stability and compensate for the observational biases universally present in the data are identified in the workflow. This approach is used for a graphene system to reconstruct optimized geometry and simulate temperature-dependent dynamics including adsorption of Cr as an ad-atom and graphene healing effects. However, it is universal and can be used for other material systems.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Explicit block encodings of boundary value problems for many-body elliptic operators

Simulation of physical systems is one of the most promising use cases of future digital quantum computers. In this work we systematically analyze the quantum circuit complexities of block encoding the discretized elliptic operators that arise extensively in numerical simulations for partial differential equations, including high-dimensional instances for many-body simulations. When restricted to rectangular domains with separable boundary conditions, we provide explicit circuits to block encode the many-body Laplacian with separable periodic, Dirichlet, Neumann, and Robin boundary conditions, using standard discretization techniques from low-order finite difference methods. To obtain high-precision, we introduce a scheme based on periodic extensions to solve Dirichlet and Neumann boundary value problems using a high-order finite difference method, with only a constant increase in total circuit depth and subnormalization factor. We then present a scheme to implement block encodings of differential operators acting on more arbitrary domains, inspired by Cartesian immersed boundary methods. We then block encode the many-body convective operator, which describes interacting particles experiencing a force generated by a pair-wise potential given as an inverse power law of the interparticle distance. This work provides concrete recipes that are readily translated into quantum circuits, with depth logarithmic in the total Hilbert space dimension, that block encode operators arising broadly in applications involving the quantum simulation of quantum and classical many-body mechanics.

Kharazi, Tyler [University of California, Berkeley↗
NASA NTRS1990

The 27-28 October 1986 FIRE IFO Cirrus Case Study: Cirrus Parameter Relationships Derived from Satellite and Lidar Data

Cirrus cloud radiative and physical characteristics are determined using a combination of ground-based, aircraft, and satellite measurements taken as part of the FIRE Cirrus Intensive Field Observations (IFO) during October and November 1986. Lidar backscatter data are used with rawinsonde data to define cloud base, center, and top heights and the corresponding temperatures. Coincident GOES 4-km visible (0.65 micro-m) and 8-km infrared window (11.5 micro-m) radiances are analyzed to determine cloud emittances and reflectances. Infrared optical depth is computed from the emittance results. Visible optical depth is derived from reflectance using a theoretical ice crystal scattering model and an empirical bidirectional reflectance model. No clouds with visible optical depths greater than 5 or infrared optical depths less than 0.1 were used in the analysis. Average cloud thickness ranged from 0.5 km to 8.0 km for the 71 scenes. Mean vertical beam emittances derived from cloud-center temperatures were 0.62 for all scenes compared to 0.33 for the case study (27-28 October) reflecting the thinner clouds observed for the latter scenes. Relationships between cloud emittance, extinction coefficients, and temperature for the case study are very similar to those derived from earlier surface- based studies. The thicker clouds seen during the other IFO days yield different results. Emittances derived using cloud-top temperature were ratioed to those determined from cloud-center temperature. A nearly linear relationship between these ratios and cloud-center temperature holds promise for determining actual cloud-top temperatures and cloud thicknesses from visible and infrared radiance pairs. The mean ratio of the visible scattering optical depth to the infrared absorption optical depth was 2.13 for these data. This scattering efficiency ratio shows a significant dependence on cloud temperature. Values of mean scattering efficiency as high as 2.6 suggest the presence of small ice particles at temperatures below 230 K. The parameterization of visible reflectance in terms of cloud optical depth and clear-sky reflectance shows promise as a simplified method for interpreting visible satellite data reflected from cirrus clouds. Large uncertainties in the optical parameters due to cloud reflectance anisotropy and shading were found by analyzing data for various solar zenith angles and for simultaneous AVHRR data. Inhomogeneities in the cloud fields result in uneven cloud shading that apparently causes the occurrence of anomalously dark, cloudy pixels in the GOES data. These shading effects complicate the interpretation of the satellite data. The results highlight the need for additional study of cirrus cloud scattering processes and remote sensing techniques.

Minnis, Patrick↗
NASA NTRS1996

The 27-28 October 1986 FIRE IFO Cirrus Case Study: Cirrus Parameter Relationships Derived from Satellite and Lidar Data

Cirrus cloud radiative and physical characteristics are determined using a combination of ground based, aircraft, and satellite measurements taken as part of the First ISCCP Region Experiment (FIRE) cirrus intensive field observations (IFO) during October and November 1986. Lidar backscatter data are used with rawinsonde data to define cloud base, center and top heights and the corresponding temperatures. Coincident GOES-4 4-km visible (0.65 micrometer) and 8-km infrared window (11.5 micrometer) radiances are analyzed to determine cloud emittances and reflectances. Infrared optical depth is computed from the emittance results. Visible optical depth is derived from reflectance using a theoretical ice crystal scattering model and an empirical bidirectional reflectance model. No clouds with visible optical depths greater than 5 or infrared optical depths less than 0.1 were used in the analysis. Average cloud thickness ranged from 0.5 km to 8.0 km for the 71 scenes. Mean vertical beam emittances derived from cloud-center temperatures were 062 for all scenes compared to 0.33 for the case study (27-28 October) reflecting the thinner clouds observed for the latter scenes. Relationships between cloud emittance , extinction coefficients, and temperature for the case study are very similar to those derived from earlier surface-based studies. The thicker clouds seen during the other IFO days yield different results. Emittances derived using cloud-top temperature wer ratioed to those determined from cloud-center temperature. A nearly linear relationship between these ratios and cloud-center temperature holds promise for determining actual cloud-top temperature and cloud thickness from visible and infrared radiance pairs. The mean ratio of the visible scattering optical depth to the infrared absorption optical depth was 2.13 for these data. This scattering efficiency ratio shows a significant dependence on cloud temperature. Values of mean scattering efficiency as high as 2.6 suggest the presence of small ice particles at temperatures below 230 K. the parameterization of visible reflectance in terms of cloud optical depth and clear sky reflectance shows promise as a simplified method for interpreting visible satellite data reflected from cirrus clouds. Large uncertainties in the optical parameters due to cloud reflectance anisotropy and shading were found by analyzing data for various solar zenith angles and for simultaneous advanced very high resolution radiometer (AVHRR) data. Inhomogeneities in the cloud fields result in uneven cloud shading that apparently causes the occurrence of anomalously dark, cloud pixels in the GOES data. These shading effects complicate the interpretation of the satellite data. The results highlight the need for additional study or cirrus cloud scattering processes and remote sensing techniques.

Minnis, Patrick↗
DOE OSTI2025

Chiral population analysis: a real space visualization of X-ray circular dichroism

The microscopic understanding of probing and controlling molecular chirality is of considerable interest. Numerous spectroscopic techniques are capable of monitoring molecular asymmetry and its consequences, ranging from the infrared to the X-ray regime. Resonant X-rays have long been used to investigate local atomic sites within molecules thanks to the localized nature of core electronic transitions. These techniques can be used to determine the extent to which chirality is a local versus a delocalized property. However, how to systematically partition dichroic contributions from the point of view of electronic structure simulations remains an open question. Here, we introduce the concept of chiral population analysis that connects chirality to the atomic orbital picture. In analogy with Mulliken population analysis, which assigns charges to atomic orbitals, chiral populations allow the dichroic response to be distributed among the participating atomic orbitals. This decomposition can be further visualized in real space by representing it in terms of isosurface plots, providing an intuitive way to connect the dichroic response to its origins. Thus chiral population analysis can be particularly useful to assess the extent to which a given electronic transition is sensitive to chirality as a local or global feature of the molecular geometry.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Machine learning inversion of interatomic force constants from single-crystal inelastic neutron scattering

Atomic vibrations govern many macroscopic properties of materials, but experiments to comprehensively probe them remain challenging. Inelastic neutron scattering (INS) is a powerful technique to map phonon dispersions in crystals, especially when leveraging modern time-of-flight (ToF) spectrometers with large detectors. However, efficiently and robustly extracting interatomic force constants (FCs) parameterizing phonon dynamics from experimental spectra remains a bottleneck due to the complexity and high dimensionality of ToF INS datasets. Here, we present a machine learning approach for the direct inversion of FCs from single-crystal INS measurements. The framework leverages synthetic training data generated using universal machine-learned force fields and an efficient physics-based forward model. We benchmark two neural architectures–one emphasizing structured latent representation learning and the other direct, supervised spectral regression–across simulated datasets for two materials under idealized and noisy conditions. The latent-representation model is subsequently applied to experimental single-crystal INS data on germanium. The model is shown to reproduce FCs derived from both first-principles simulations and from iterative optimization, and furthermore achieves reliable inference even from sparse, single-orientation measurements representing short data acquisitions. Analysis of the learned latent space reveals semantically continuous and physically interpretable encodings that support strong cross-domain generalization. By bridging theoretical and experimental domains, we establish a path toward rapid inversion of experimental spectra and data-driven interpretation of temperature-dependent lattice dynamics.

42 ENGINEERING↗
DOE OSTI2023

Disorder, interactions, and their interplay in novel narrow-gap Dirac materials and Weyl semimetals

Progress of the modern day condensed matter physics is to a large extent driven by the synthesis of new materials, advances in their experimental characterization and theoretical description. Recent discoveries of novel gapless Weyl semimetals, such as NaBi,CdAs, and BiTe-based films, in which magnetic dopants essentially suppress the gap, have added to the family of graphene and topological insulators actively investigated over the past decade. With the field of novel semimetals rapidly maturing, its focus necessarily shifts from demonstrations of the feasibility of such materials to their quantitative characterization. While the transport and optical properties of graphene and topological insulators are well captured within the picture of free non-interacting electrons, gapless 3D Weyl semimetals and narrow-gap 2D semiconductors with Dirac spectrum are known to be extremely susceptible to disorder and electron-electron interactions. This susceptibility obscures the manifestations of nontrivial band structure -- like quantum anomalous Hall effect -- of the new topological materials. Among particular projects to be addressed are: 1) optical conductivity of 3D gapless Dirac fermions in the presence of smooth disorder, 2) interplay of disorder and Coulomb interactions in the spectral properties of such fermions, 3) formation and structure of the impurity band with Coulomb supercritical clusters, 4) Coulomb interaction-driven renormalization of the electron spectrum and of the transport response in the presence of strong magnetic field, 5) instanton approach to the disorder-induced fluctuation states in zero-gap 3D materials, and 6) the role of disorder in quantum anomalous Hall effect. The proposal relies upon the investigators' previous broad expertise in interacting and disordered electron systems. The methods to be employed include perturbative diagrammatic technique, non-perturbative instanton and self-consistent approximations, hydrodynamics of electron liquid. Both analytical as well as numerical approaches are to be employed. The anticipated broader outcome of the proposal includes gaining an in-depth understanding of the interplay of the disorder and interactions under the conditions when this interplay has the most dramatic impact on observables. Traditionally, interaction effects are among the most challenging and interesting problems of condensed matter physics. Similarly, disordered systems typically present very difficult but extremely rich problems in the description of various materials. Importantly, understanding the spectral and transport properties of such materials not only presents the fundamental objective, but is also of particular interest for many applications, such as computation, memory, optics, plasmonics. In particular realization of the quantum anomalous Hall effect may lead to the development of low-power-consumption electronics. Indeed, a major constraint for practical use of the quantum Hall effect is limited by the requirement of the quantizing magnetic field. At the same time, the quantum anomalous Hall effect samples exhibit non-dissipative edge quantum transport in a zero magnetic field.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Water structure and electric fields at the interface of oil droplets

Interfacial water exhibits rich and complex behaviour, playing an important part in chemistry, biology, geology and engineering. However, there is still much debate on the fundamental properties of water at hydrophobic interfaces, such as orientational ordering, the concentration of hydronium and hydroxide, improper hydrogen bonds and the presence of large electric fields. This controversy arises from the challenges in measuring interfacial systems, even with the most advanced experimental techniques and theoretical approaches available. Here we report on an in-solution, interface-selective Raman spectroscopy method using multivariate curve resolution to probe hexadecane-in-water emulsions, aided by a monomer-field theoretical model for Raman spectroscopy. Our results indicate that oil-water emulsion interfaces can exhibit reduced tetrahedral order and weaker hydrogen bonding, along with a substantial population of free hydroxyl groups that experience about 95 cm -1 redshift in their stretching mode compared with planar oil-water interfaces. Given the known electrostatic zeta potential characteristic of oil droplets, we propose the existence of a strong electric field (about 50-90 MV cm -1 ) emanating from the oil phase. This field is inferred indirectly but supported by control experiments and theoretical estimates. These observations are either absent or opposite in the molecular hydrophobic interface formed by small solutes or at planar oil-water interfaces. Instead, water structural disorder and enhanced electric fields emerge as unique features of the mesoscale interface in oil-water emulsions, potentially contributing to the accelerated chemical reactivity observed at hydrophobic-water interfaces.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Mass measurement of 27 P to constrain type-I x-ray burst models and validate the isobaric multiplet mass equation for the $A = 27, T = \frac{3}{2}$ isospin quartet

Background: Light curves are the primary observable of type-I x-ray bursts. Computational x-ray burst models must match simulations to observed light curves. Most of the error in simulated curves comes from uncertainties in rp process reaction rates, which can be reduced via precision mass measurements of neutron-deficient isotopes in the rp process path. Purpose: Perform a precise atomic mass measurement of 27 P. Use this new measurement to calculate rp process reaction rates and input these rates into an x-ray burst model to reduce simulated light curve uncertainty. Use the mass measurement of 27 P to validate the isobaric multiplet mass equation (IMME) for the A = 27 T = 3/2 isospin quartet which 27 P belongs to. Method: High-precision Penning trap mass spectrometry utilizing the time-of-flight ion cyclotron resonance technique was used to determine the atomic mass of 27 P. The MESA code (Modules for Experiments in Stellar Astrophysics) was then used to simulate x-ray bursts using a one-dimensional multizone model to produce updated light curves. Results: The mass excess of 27 P was measured to be –670.7(6) keV, a 14-fold precision increase over the mass reported in the 2020 Atomic Mass Evaluation (AME2020). The 26 Si(p, $γ$) 27 P– 27 P($γ$, p) 26 Si rate equilibrium has been determined to a higher precision based on the precision mass measurement of 27 P. x-ray burst light curves were produced with the MESA code using the new reaction rates. Changes in the mass of 27 P seem to have minimal effect on light curves, even in burster systems tailored to maximize impact. Conclusion: The mass of 27 P does not play a significant role in x-ray burst light curves. It is important to understand that more advanced models do not just provide more precise results, but often qualitatively different ones. This result brings us a step closer to being able to extract stellar parameters from individual x-ray burst observations. In addition, the IMME has been validated for the A = 27, T = 3/2 quartet. The normal quadratic form of the IMME using the latest data yields a reduced $χ$ 2 of 2.9. Finally, the cubic term required to generate an exact fit to the latest data matches theoretical attempts to predict this term.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1994

Accelerated panel methods using the fast multipole method

Panel methods are commonly used in computational fluid dynamics for the solution of potential flow problems. The methods are a numerical technique based on the surface distribution of singularity elements. The solution is the process of finding the strength of the singularity elements distributed over the body's surface. This process involves the solution of the matrix problem Pq = p' for a set of unknowns q. The Fast Multipole Method is used to directly compute q without using matrix solvers. The algorithm works in O(N) time for N points, a great improvement over standard matrix solvers. In panel methods, the surface of a body is divided into a series of quadrilateral panels. The methods involve the computation of the influence of all other panels on each individual panel. The influence is based on the surface distribution, though this can be approximated by the area for distant panels. An alternative approximation, though with arbitrary accuracy, is to develop a multipole expansion about the center of the panel to describe the effect of a given panel on distant points in space. The expansion is based on the moments of the panel, thus allow the use of various surface distributions without changing the basic algorithm, just the computation of the various moments. The expansions are then manipulated in a tree walk to develop Taylor series expansions about a point in space which describe the effect of all distant panels on any point within a volume of convergence. The effect of near panels then needs to be computed directly, but the effect of all distant panels can be computed by simply evaluating the resulting expansion. The Fast Multipole Method has been applied to panel methods for the solution of source and doublet distributions. A major feature of the algorithm is that the algorithm does not change to derive the potential and velocity for sources and doublets. The same expansions can be used for both sources and doublets. Since the velocity is related to the potential, and the doublet potential is related to the z-component of the source velocity, all values can be derived from the same expansion by taking a series of partial derivatives. This requires more expansion terms to be kept since terms are lost in the process of taking partial derivatives. Thus to maintain accuracy for the doublet computation, more terms are required than if just evaluating for sources. The resulting Fast Multipole code should then parallelize better than classical panel methods due to the locality of data dependencies found in the Fast Multipole Method. Theoretically the parallelized code should execute in O(log N) time with O(N) processors, though this is not practical. Ongoing work includes implementing the parallel accelerated panel method, including methods to improve the load balancing of the problem by taking advantage of the known geometry of panels, and to encorporate sensitivity analysis into the algorithm.

Leathrum, James F., Jr.↗