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At least 325 records · Page 18

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NASA NTRS1994

Computation of turbulent boundary layers employing the defect wall-function method

In order to decrease overall computational time requirements of spatially-marching parabolized Navier-Stokes finite-difference computer code when applied to turbulent fluid flow, a wall-function methodology, originally proposed by R. Barnwell, was implemented. This numerical effort increases computational speed and calculates reasonably accurate wall shear stress spatial distributions and boundary-layer profiles. Since the wall shear stress is analytically determined from the wall-function model, the computational grid near the wall is not required to spatially resolve the laminar-viscous sublayer. Consequently, a substantially increased computational integration step size is achieved resulting in a considerable decrease in net computational time. This wall-function technique is demonstrated for adiabatic flat plate test cases from Mach 2 to Mach 8. These test cases are analytically verified employing: (1) Eckert reference method solutions, (2) experimental turbulent boundary-layer data of Mabey, and (3) finite-difference computational code solutions with fully resolved laminar-viscous sublayers. Additionally, results have been obtained for two pressure-gradient cases: (1) an adiabatic expansion corner and (2) an adiabatic compression corner.

Brown, Douglas L.↗

NASA NTRS1989

An investigation of using an RQP based method to calculate parameter sensitivity derivatives

Estimation of the sensitivity of problem functions with respect to problem variables forms the basis for many of our modern day algorithms for engineering optimization. The most common application of problem sensitivities has been in the calculation of objective function and constraint partial derivatives for determining search directions and optimality conditions. A second form of sensitivity analysis, parameter sensitivity, has also become an important topic in recent years. By parameter sensitivity, researchers refer to the estimation of changes in the modeling functions and current design point due to small changes in the fixed parameters of the formulation. Methods for calculating these derivatives have been proposed by several authors (Armacost and Fiacco 1974, Sobieski et al 1981, Schmit and Chang 1984, and Vanderplaats and Yoshida 1985). Two drawbacks to estimating parameter sensitivities by current methods have been: (1) the need for second order information about the Lagrangian at the current point, and (2) the estimates assume no change in the active set of constraints. The first of these two problems is addressed here and a new algorithm is proposed that does not require explicit calculation of second order information.

Beltracchi, Todd J.↗

NASA NTRS1989

Modeling and analysis of multiprocessor architectures

Some technologies developed for system level modeling and analysis of algorithms/architectures using an architecture design and development system are reviewed. Modeling and analysis is described with attention given to modeling constraints and analysis using constrained software graphs. An example is presented of an ADAS graph and its associated attributes, such as firing delay, token consume rate, token produce rate, firing threshold, firing condition, arc queue lengths, associated C or Ada functional model, and stochastic behavior.

Yalamanchili, S.↗

DOE OSTI2021

Modeling of aqueous species interaction energies prior to nucleation in cement-based gel systems

Arguably the most ubiquitous construction material in modern civilization, concrete is enabling the development of megacities around the globe together with increasing living standards in developing nations. However, the exact formation mechanisms of the strength-giving calcium-rich gels remain a topic of debate. Using density functional modeling, we simulate the fundamental solution-based building blocks of cement hydrates (calcium ions and silicate and aluminate monomers) and their propensity to form pair-wise complexes with bonding environments characteristic of those found in calcium-silicate-hydrate, calcium-alumino-silicate-hydrate and sodium-containing calcium-alumino-silicate-hydrate gels, as assessed from Gibbs free energies of chemical reactions. By accurately simulating the high pH pore solution chemistry in Portland cements and related systems, along with discrete solvation of the species, we hypothesize potential early age formation routes of the gels and discuss limitations and future work associated with this approach.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Effects of Size and Shape on the Tolerances for Misalignment and Probabilities for Successful Oriented Attachment of Nanoparticles

Oriented attachment (OA) of nanoparticles is an important pathway of crystal growth, but tools for quantitatively modeling OA are lacking. Here we present several simple models that relate the probability of achieving OA to basic geometric parameters such as particle size, shape, and lattice periodicity. A Moiré-domain model is applied to understand twist-misorientations between parallel surfaces, and it predicts that the range of twist angles yielding perfect OA is inversely related to the width of the contact area. This is confirmed and further developed using a surface functional model, which predicts how crystallographic registration forces drive the emergence of complex orientational energy landscapes. The energy landscapes are predicted to possess local minima that can trap particles in imperfect alignments, and these local minima become deeper and more numerous as the contact area increases, making OA more challenging for large particles. Further, a second set of models is presented to understand the sequence of events by which two crystallographic faces become co-planer after collision. We use a ‘central force approximation’ to quantitatively predict the odds of attaining coalignment between various faces when particles collide with random misalignments, and we show that in the absence of biasing forces, the probability of attaining alignment on a given face is roughly proportional to its solid angle as viewed from the center of the particle. The model predicts that OA is most favorable between well-faceted particles and becomes exceedingly unlikely for large spherical particles that express many microfacets.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

A human-in-the-loop explanation framework for morphologically transparent AI predictions from whole-slide images

Deep learning models enable the prediction of clinical endpoints from whole-slide images (WSIs), but many such models function as “black boxes”, lacking transparency about whether and which histomorphological patterns drive their predictions, hindering interpretability and clinical adoption. Here we propose a human-in-the-loop explanation framework, MorphoXAI, which provides both local and global interpretability for deep learning models by incorporating human-expert interpretations. At the global level, it reveals the histomorphological patterns on which the model consistently relies to distinguish between classes of WSIs, as well as the patterns associated with confusion between classes. At the local level, it indicates which of these patterns are used in the prediction of an individual WSI and which regions within the slide correspond to such patterns. We validated our method across multiple deep learning–based WSI analysis tasks spanning different tissue types. The results show that our framework generates explanations that accurately reflect the histomorphology underlying the model’s predictions at both global and local levels. For interpretability and clinical utility in diagnostic contexts, human evaluation results showed that our explanations were easy to interpret, rich in diagnostic features, and directly helpful for diagnostic decision-making, thereby enhancing pathologist-AI collaboration. Our work highlights that unifying global and local explanations and grounding them in expert-interpreted morphology enhances the interpretability and verifiability of deep learning models, thereby facilitating the transparent deployment of such models in clinical practice.

Lou, Peiliang↗

DOE OSTI2021

Model-independent extraction of the proton charge radius from PRad data

The proton radius puzzle has motivated several new experiments that aim to extract the proton charge radius and resolve the puzzle. Recently, PRad, a new electron–proton scattering experiment at Jefferson Lab, reported a proton charge radius of [Formula: see text]. The value was obtained by using a rational function model for the proton electric form factor. We perform a model-independent extraction using [Formula: see text]-expansion of the proton charge radius from PRad data. We find that the model-independent statistical error is more than 50% larger compared to the statistical error reported by PRad.

Astronomy & Astrophysics↗

NASA NTRS2000

One-Dimensional Coupled Ecosystem-Carbon Flux Model for the Simulation of Biogeochemical Parameters at Ocean Weather Station P

In this Technical Publication, we describe the model functionality and analyze its application to the seasonal and interannual variations of phytoplankton, nutrients, pCO2 and CO2 concentrations in the eastern subarctic Pacific at Ocean Weather Station P (OWSP, 50 deg. N 145 deg. W). We use a verified one-dimensional ecosystem model, coupled with newly incorporated carbon flux and carbon chemistry components, to simulate 22 years (1958-1980) of pCO2 and CO2 variability at Ocean Weather Station P (OWS P). This relatively long period of simulation verifies and extends the findings of previous studies using an explicit approach for the biological component and realistic coupling with the carbon flux dynamics. The slow currents and the horizontally homogeneous ocean in the subarctic Pacific make OWS P one of the best available candidates for modeling the chemistry of the upper ocean in one dimension. The chlorophyll and ocean currents composite for 1998 illustrates this premise. The chlorophyll concentration map was derived from SeaWiFS data and the currents are from an OGCM simulation (from R. Murtugudde).

Signorini, S.↗

NASA NTRS2013

Herschel Observations of the Debris Disc Around HIP 92043

Context: Typical debris discs are composed of particles ranging from several micron sized dust grains to kilometer-sized asteroidal bodies, and their infrared emission peaks at wavelengths 60-100 microns. Recent Herschel DUNES (Dust Around Nearby Stars) observations have identified several debris discs around nearby Sun-like stars (F, G and K spectral type) with significant excess emission only at 160 microns. Aims: We observed HIP 92043 (110 Her, HD 173667) at far-infrared and sub-millimetre wavelengths with Herschel PACS (Photodetector Array Camera and Spectrometer) and SPIRE (Spectral and Photometric Imaging Receiver).Identification of the presence of excess emission from HIP 92043 and the origin and physical properties of any excess was undertaken through analysis of its spectral energy distribution (SED) and the PACS images. Methods: The PACS and SPIRE images were produced using the HIPE (Herschel Interactive Processing Environment) photProject map maker routine. Fluxes were measured using aperture photometry. A stellar photosphere model was scaled to optical and near infrared photometry and subtracted from the far-infared and sub-mm fluxes to determine the presence of excess emission. Source radial profiles were fitted using a 2D Gaussian and compared to a PSF (Point Spread Function) model based on Herschel observations of alpha Boo to check for extended emission. Results: Clear excess emission from HIP 92043 was observed at 70 and 100 microns. Marginal excess was observed at 160 and 250 microns.Analysis of the images reveals that the source is extended at 160 microns. A fit to the source SED is inconsistent with a photosphere and single temperature black body. Conclusions: The excess emission from HIP 92043 is consistent with the presence of an unresolved circumstellar debris disc at 70and 100 microns, with low probability of background contamination. The extended 160 micron emission may be interpreted as an additional cold component to the debris disc or as the result of background contamination along the line of sight. The nature of the 160 micron excess cannot be determined absolutely from the available data, but we favour a debris disc interpretation, drawing parallels with previously identified cold disc sources in the DUNES sample.

debris discs↗

NASA NTRS1991

Controlled evolution of an RNA enzyme

It is generally thought that prior to the origin of protein synthesis, life on earth was based on self-replicating RNA molecules. This idea has become especially popular recently due to the discovery of catalytic RNA (ribozymes). RNA has both genotypic and phenotypic properties, suggesting that it is capable of undergoing Darwinian evolution. RNA evolution is likely to have played a critical role in the early history of life on earth, and thus is important in considering the possibility of life elsewhere in the solar system. We have constructed an RNA-based evolving system in the laboratory, combining amplification and mutation of an RNA genotype with selection of a corresponding RNA phenotype. This system serves as a functional model of a primitive organism. It can also be used as a tool to explore the catalytic potential of RNA. By altering the selection constraints, we are attempting to modify the substrate specificity of an existing ribozyme in order to develop ribozymes with novel catalytic function. In this way, we hope to gain a better understanding of RNA's catalytic versatility and to assess its suitability for the role of primordial catalyst. All of the RNA enzymes that are known to exist in contemporary biology carry out cleavage/ligation reactions involving RNA substrates. The Tetrahymena ribozyme, for example, catalyzes phosphoester transfer between a guanosine containing and an oligopyrimidine containing substrate. We tested the ability of mutant forms of the Tetrahymena ribozyme to carry out a comparable reaction using DNA, rather than RNA substrate. An ensemble of structural variants of the ribozyme was prepared and tested for their ability to specifically cleave d(GGCCCTCT-A3TA3TA) at the phosphodiester bond following the sequence CCCTCT. We recovered a mutant form of the enzyme that cleaves DNA more efficiently than does the wild-type. Beginning with this selected mutant we have now scattered random mutations throughout the ribozyme and have begun an evolutionary search to further expand the catalytic repertoire of RNA.

Joyce, G. F.↗

NASA NTRS2022

A Cavity System for Seawater Dielectric Measurements at P-Band

This paper describes a new system for measuring the dielectric constant of seawater near 700 MHz. The purpose of this research is to obtain data at P-band for the dielectric constant of seawater that can be combined with previous L-band data for developing a model function valid from 500 MHz to 2000 MHz. A transmission-type cylindrical cavity has been constructed with the TM010 mode resonance occurring near 700 MHz. The seawater is introduced via a capillary quartz tube. The dimensions of the cavity have been determined by electromagnetic modelling. The model takes the cavity wall loss into account and can provide accurate estimation of resonance condition for both the empty cavity and cavity with seawater. The errors between the theory and measurement are about 0.07% for the resonant frequency and 0.4% for the quality factor, Q. The cavity design, experimental setup and measurement schedule will be presented in the paper.

Roger Lang↗

DOE OSTI2025

Charge Disproportionation at Twisted SrTiO 3 Bilayer Interface Driven by Local Atomic Registry

The interplay of lattice, orbital, and charge degrees of freedom in complex oxide materials has hosted a plethora of exotic quantum phases and physical properties. Recent advances in the synthesis of freestanding complex oxide membranes and twisted heterostructures assembled from membranes provide diverse opportunities for discovery using moiré design with local lattice control. To this end, we designed moiré crystals at the coincidence site lattice condition, providing commensurate structure within the moiré supercell arising from the multiatom complex oxide unit cell. We fabricated such twisted bilayers from freestanding SrTiO 3 membranes and used depth-sectioning-based electron microscopic methods to investigate ordered charge states at the moiré interface. By selectively imaging SrTiO 3 atomic planes at different depths through the bilayer, we clearly resolved the moiré periodic structure at the twisted interface and found that it exhibits lattice-dependent charge disproportionation in the local atomic registry within the moiré supercell. Density functional modeling of the twisted oxide interface predicts that these moiré phenomena are accompanied by a two-dimensional flat band that can drive exceptional electronic phases. Our work provides a robust strategy for controlling moiré periodicity in twisted oxides and paves pathways to exploit the extraordinary functionalities via moiré lattice-driven charge-orbital correlation.

charge disproportionation↗

DOE OSTI2025

DEMOS (Demographic Microsimulator Tool for Longitudinal Synthetic Population) [SWR-25-135] related to NLR SWR-26-076

The Demographic Microsimulator (DEMOS) is an agent-based simulation framework used to model the evolution of population demographic characteristics and lifecycle events, such as education attainment, marital status, and other key transitions. DEMOS modules are designed to capture the interdependencies between short-term and long-term lifecycle events, which are often influential in downstream transportation and land-use modeling. A key feature of DEMOS is its ability to track changes in an agent’s demographic status from year t to year t + 1. This structure allows the model to evolve populations over any user-defined time horizon. As a result, DEMOS is well suited for analyzing medium- and long-term transportation-related decisions, including household vehicle transactions (e.g., purchasing, selling, or replacing vehicles) and work location choices. Core features of DEMOS include the modeling of more than ten lifecycle events, behaviorally realistic patterns informed by long-running panel data, explicit representation of interdependencies among lifecycle processes, and a flexible, modular simulation architecture. A technical memorandum describing DEMOS is available here. The memorandum provides an overview of the framework’s functionality, model structure, input and output data, and its applications in transportation planning and broader policy analysis contexts. Interested readers are also encouraged to consult the paper listed below for additional details on the DEMOS methodology. Sun, Bingrong, Shivam Sharda, Venu M. Garikapati, Mohamed Amine Bouzaghrane, Juan Caicedo, Srinath Ravulaparthy, Isabel Viegas de Lima, Ling Jin, C. Anna Spurlock, and Paul Waddell. "Demographic Microsimulator for Integrated Urban Systems: Adapting Panel Survey of Income Dynamics to Capture the Continuum of Life." Transportation Research Record (2025): 03611981251333339.

Sun, Bingrong [National Laboratory of the Rockies ↗

NASA NTRS1992

Towards automated support for extraction of reusable components

A cost effective introduction of software reuse techniques requires the reuse of existing software developed in many cases without aiming at reusability. This paper discusses the problems related to the analysis and reengineering of existing software in order to reuse it. We introduce a process model for component extraction and focus on the problem of analyzing and qualifying software components which are candidates for reuse. A prototype tool for supporting the extraction of reusable components is presented. One of the components of this tool aids in understanding programs and is based on the functional model of correctness. It can assist software engineers in the process of finding correct formal specifications for programs. A detailed description of this component and an example to demonstrate a possible operational scenario are given.

Abd-El-hafiz, S. K.↗

NASA NTRS1991

Towards automated support for extraction of reusable components

Abd-El-hafiz, S. K.↗

DOE OSTI2021

Investigating 3,4-bis(3-nitrofurazan-4-yl)furoxan detonation with a rapidly tuned density functional tight binding model

In this work, we describe a machine learning approach to rapidly tune density functional tight binding models for the description of detonation chemistry in organic molecular materials. Resulting models enable simulations on the several 10s of ps scales characteristic to these processes, with “quantum-accuracy.” We use this approach to investigate early shock chemistry in 3,4-bis(3-nitrofurazan-4-yl)furoxan, a hydrogen-free energetic material known to form onion-like nanocarbon particulates following detonation. We find that the ensuing chemistry is significantly characterized by the formation of large C x N y O z species, which are likely precursors to the experimentally observed carbon condensates. Beyond utility as a means of investigating detonation chemistry, the present approach can be used to generate quantum-based reference data for the development of full machine-learned interatomic potentials capable of simulation on even greater time and length scales, i.e., for applications where characteristic time scales exceed the reach of methods including Kohn–Sham density functional theory, which are commonly used for reference data generation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Semi-Automated Creation of Density Functional Tight Binding Models through Leveraging Chebyshev Polynomial-Based Force Fields

Density functional tight binding (DFTB) is an attractive method for accelerated quantum simulations of condensed matter due to its enhanced computational efficiency over standard density functional theory (DFT) approaches. However, DFTB models can be challenging to determine for individual systems of interest, especially for metallic and interfacial systems where different bonding arrangements can lead to significant changes in electronic states. In this regard, we have created a rapid-screening approach for determining systematically improvable DFTB interaction potentials that can yield transferable models for a variety of conditions. Our method leverages a recent reactive molecular dynamics force field where many-body interactions are represented by linear combinations of Chebyshev polynomials. This allows for the efficient creation of multi-center representations with relative ease, requiring only a small investment in initial DFT calculations. Here, we have focused our workflow on TiH 2 as a model system and show that a relatively small training set based on unit-cell-sized calculations yields a model accurate for both bulk and surface properties. Our approach is easy to implement and can yield reliable DFTB models over a broad range of thermodynamic conditions, where physical and chemical properties can be difficult to interrogate directly and there is historically a significant reliance on theoretical approaches for interpretation and validation of experimental results.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1976

Adaptation of a general circulation model to ocean dynamics

A primitive-variable general circulation model of the ocean was formulated in which fast external gravity waves are suppressed with rigid-lid surface constraint pressires which also provide a means for simulating the effects of large-scale free-surface topography. The surface pressure method is simpler to apply than the conventional stream function models, and the resulting model can be applied to both global ocean and limited region situations. Strengths and weaknesses of the model are also presented.

Turner, R. E.↗