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NASA NTRS2020

Credible practice of modeling and simulation in healthcare: ten rules from a multidisciplinary perspective

The complexities of modern biomedicine are rapidly increasing. Thus, modeling and simulation have become increasingly important as a strategy to understand and predict the trajectory of pathophysiology, disease genesis, and disease spread in support of clinical and policy decisions. In such cases, inappropriate or ill-placed trust in the model and simulation outcomes may result in negative outcomes, and hence illustrate the need to formalize the execution and communication of modeling and simulation practices. Although verification and validation have been generally accepted as significant components of a model’s credibility, they cannot be assumed to equate to a holistic credible practice, which includes activities that can impact comprehension and in-depth examination inherent in the devel-opment and reuse of the models. For the past several years, the Committee on Credible Practice of Modeling and Simulation in Healthcare, an interdisciplinary group seeded from a U.S. interagency initiative, has worked to codify best practices. Here, we provide Ten Rules for credible practice of modeling and simulation in healthcare developed from a comparative analysis by the Committee’s multidisciplinary membership, followed by a large stakeholder com-munity survey. These rules establish a unified conceptual framework for modeling and simulation design, implementation, evaluation, dissemination and usage across the modeling and simulation life-cycle. While biomedical science and clinical care domains have somewhat different requirements and expectations for credible practice, our study converged on rules that would be useful across a broad swath of model types. In brief, the rules are: (1) Define context clearly. (2) Use contextually appropriate data. (3) Evaluate within context. (4) List limitations explicitly. (5) Use version control. (6) Document appropriately. (7) Disseminate broadly. (8) Get independent reviews. (9) Test competing imple-mentations. (10) Conform to standards. Although some of these are common sense guidelines, we have found that many are often missed or misconstrued, even by seasoned practitioners. Computational models are already widely used in basic science to generate new biomedical knowledge. As they penetrate clinical care and healthcare policy, contributing to personalized and precision medicine, clinical safety will require established guidelines for the credible practice of modeling and simulation in healthcare.

Credibility↗

NASA NTRS2020

Robotics System Process and Concept for On-orbit Assembly for Potential Mars Sample Return

Proposed Mars Sample Return (MSR) missions would require on-orbit assembly of containment vessels to meet backward Planetary Protection requirements and transfer of the sample container through various stations and positions. Some operations would have to be performed autonomously, and others would require ground-in-loop decision-making stages and verification processes. One concept design for an Earth Return Orbiter (ERO) Capture, Contain, and Return System (CCRS) Transfer Mechanism (TM) is a multi-Degree of Freedom (DOF) manipulator that utilizes a passive End Effector (EE) to assist in containment vessel assembly. To converge on a feasible design, a robotic system process has been instantiated. This process is composed of three main phases: robotic problem definition (operating environment, operations/functions, system goals), robotic solution selection (trade studies on the number of degrees of freedom, number of mechanisms, types of mechanisms), robotic solution design, implementation, and verification and validation (kinematic configuration, robotic and kinematic analysis and topology optimization of components). As a final product of this process, a half-scale functional prototype of the TM was developed to demonstrate the end-to-end operation capability.

Strahle, Jackson W↗

NASA NTRSDate not supplied

A Look at the Truths and Misconceptions of the Variational Quantum Eigensolver and the Implications of Overparameterization

In this work, we investigate loss landscapes of the variational quantum eigensolver (VQE) by quantifying the number of local minima through empirical analyses. We focus on minimal models in chemistry and physics so that we can do a complete analysis using more computationally expensive tools. We employ Hessian eigenvalue calculations and the nudged elastic band algorithm to characterize these landscapes. Our results expand upon the existing literature by highlighting the optimization challenges faced by VQE. We find that, as the number of parameters in our ansatz increases, the number of basins increases while the corresponding loss function values converge toward the global minimum value. This observation implies that overparameterization may lead to an ``effective convexity'' in VQE loss landscapes, a phenomenon supported by theoretical and numerical work in classical machine learning.

quantum computing↗

NASA NTRSDate not supplied

Aeroacoustic Computations of a Transonic Truss-Braced Wing Aircraft: Part 2 – Acoustic Signature and Noise Source Identification

High-fidelity, time-dependent simulations of a Boeing-designed, transonic, truss-braced-wing aircraft in cruise (clean) and landing configurations are leveraged to generate synthetic microphone-phased-array data for airframe noise prediction and assessment. These data sets are used to compute source localization (beamform) maps to determine the location and strength of primary and secondary airframe noise sources associated with this unique configuration. The synthetic phased-array implementation mimics the setup of a flight test. As this study is ongoing, preliminary integrated far-field spectra for the cruise configuration obtained at multiple spatial resolutions revealed significant tonal content that lacked convergence with increased resolution. The origin of several of these tones and their unusual convergence behavior was traced to the larger-than-normal trailing-edge thickness of the “as-tested” cruise model being simulated. Reducing the trailing-edge thickness to more realistic values eliminated most of the tones at low to moderate frequencies and improved spectrum convergence significantly. Applying lessons learned from the cruise simulations, several modifications to the geometry of the landing configuration were made and are described in this work. Results from permeable and solid Ffowcs-Williams and Hawkings surfaces at two different spatial resolutions (coarse and medium) are used to illustrate the major noise sources and determine convergence of the CLEAN integrated noise levels for the entire aircraft as well as major subcomponents. We demonstrate that the low-frequency content of the far-field spectrum is dominated by noise generated from the main landing gear, while the medium- and high-frequency content is dominated by the wing-leading-edge Krueger flaps. Since analysis of the acoustic maps for the landing configuration revealed several clusters of multiple sources along the wing leading edge, “high resolution” processing of the array data was used to distinguish more accurately the locations of sources.

Transonic Truss-Braced Wing↗

NASA NTRS1981

Research report: User's manual for computer program AT81y003 SHABERTH. Steady state and transient thermal analysis of a shaft bearing system including ball, cylindrical and tapered roller bearings

The SHABERTH program is capable of simulating the thermomechanical performance of a load support system consisting of a flexible shaft supported by up to five rolling element bearings. Any combination of ball, cylindrical, and tapered roller bearings can be used to support the shaft. The user can select models in calculating lubricant film thickness and traction forces. The formulation of the cage pocket/rolling element interaction model was revised to improve solution numerical convergence characteristics.

Hadden, G. B.↗

NASA NTRS1998

Current Grid Generation Strategies and Future Requirements in Hypersonic Vehicle Design, Analysis and Testing

Recent advances in computational power enable computational fluid dynamic modeling of increasingly complex configurations. A review of grid generation methodologies implemented in support of the computational work performed for the X-38 and X-33 are presented. In strategizing topological constructs and blocking structures factors considered are the geometric configuration, optimal grid size, numerical algorithms, accuracy requirements, physics of the problem at hand, computational expense, and the available computer hardware. Also addressed are grid refinement strategies, the effects of wall spacing, and convergence. The significance of grid is demonstrated through a comparison of computational and experimental results of the aeroheating environment experienced by the X-38 vehicle. Special topics on grid generation strategies are also addressed to model control surface deflections, and material mapping.

Papadopoulos, Periklis↗

DOE OSTI2026

On the Trotter Error in Many-body Quantum Dynamics with Coulomb Potentials

Efficient simulation of many-body quantum systems is central to advances in physics, chemistry, and quantum computing, with a key question being whether the simulation cost scales polynomially with the system size. Here, in this work, we analyze many-body quantum systems with Coulomb interactions, which are fundamental to electronic and molecular systems. We prove that Trotterization for such unbounded Hamiltonians achieves a 1/4-order convergence rate, with explicit polynomial dependence on the number of particles. The result holds for all initial wavefunctions in the domain of the Hamiltonian, and the 1/4-order convergence rate is optimal, as previous work has numerically demonstrated that it can be saturated by a specific initial ground state. The main challenges arise from the many-body structure and the singular nature of the Coulomb potential. Our proof strategy differs from prior state-of-the-art Trotter analyses, addressing both difficulties in a unified framework. Our analysis treats the Coulomb potential as an unbounded operator without modification or regularization, and does not rely on spatial discretization, making it compatible with both first- and second-quantized circuit constructions.

Fang, Di [Duke Univ., Durham, NC (United States)]↗

DOE OSTI2026

Enhancing the efficiency of time-dependent density functional theory calculations of dynamic response properties

X-ray Thomson scattering (XRTS) constitutes an essential technique for diagnosing material properties under extreme conditions, such as high pressures and intense laser heating. Time-dependent density functional theory (TDDFT) is one of the most accurate available ab initio methods for modeling XRTS spectra, as well as a host of other dynamic material properties. However, strong thermal excitations, along with the need to account for variations in temperature and density as well as the finite size of the detector significantly increase the computational cost of TDDFT simulations compared to ambient conditions. In this work, we present a broadly applicable method for optimizing and enhancing the efficiency of TDDFT calculations. Our approach is based on a one-to-one mapping between the dynamic structure factor and the imaginary time density–density correlation function, which naturally emerges in Feynman’s path integral formulation of quantum many-body theory. Specifically, we combine rigorous convergence tests in the imaginary time domain with a constraints-based attenuation of narrow-band fluctuations to improve the efficiency of TDDFT modeling without the introduction of any significant bias. As a result, we can report a speed-up by up to an order of magnitude, thus substantially reducing the burden of computational cost required for XRTS analysis.

Moldabekov, Zhandos A. [Helmholtz-Zentrum Dresden-↗

DOE OSTI2023

BEYONDPLANCK II. CMB mapmaking through Gibbs sampling

We present a Gibbs sampling solution to the mapmaking problem for cosmic microwave background (CMB) measurements that builds on existing destriping methodology. Gibbs sampling breaks the computationally heavy destriping problem into two separate steps: noise filtering and map binning. Considered as two separate steps, both are computationally much cheaper than solving the combined problem. This provides a huge performance benefit as compared to traditional methods and it allows us, for the first time, to bring the destriping baseline length to a single sample. Here, we applied the Gibbs procedure to simulated Planck 30 GHz data. We find that gaps in the time-ordered data are handled efficiently by filling them in with simulated noise as part of the Gibbs process. The Gibbs procedure yields a chain of map samples, from which we are able to compute the posterior mean as a best-estimate map. The variation in the chain provides information on the correlated residual noise, without the need to construct a full noise covariance matrix. However, if only a single maximum-likelihood frequency map estimate is required, we find that traditional conjugate gradient solvers converge much faster than a Gibbs sampler in terms of the total number of iterations. The conceptual advantages of the Gibbs sampling approach lies in statistically well-defined error propagation and systematic error correction. This methodology thus forms the conceptual basis for the mapmaking algorithm employed in the BEYONDPLANCK framework, which implements the first end-to-end Bayesian analysis pipeline for CMB observations.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2026

FOILPOLARS (Grassmannian Foil Shape Sweeps for Polar Generation) [SWR-26-095]

FOILPOLARS (Grassmannian Foil Shape Sweeps for Polar Generation): Multifidelity aerodynamic polar data generation for hydrofoil/tidal-turbine airfoil sections. Foilpolars ties together three pieces: *AeroSandbox supplies the baseline airfoil coordinates (UIUC database). *G2Aero parameterizes those shapes on a Grassmannian manifold (Karcher mean + PGA basis) and samples new perturbed shapes around that basis. *XFoil (panel method) and NeuralFoil (neural-network surrogate, shipped with AeroSandbox) each solve the resulting shapes for lift, drag, moment, and pressure at the swept angles of attack, Reynolds numbers, and n_crit values. Design optimization of foil shapes in a computationally efficient way requires polars data across many candidate shapes, not just a handful of baseline foils. However, high-fidelity CFD at that scale is too costly, and naive shape perturbation strays from realistic geometries. FOILPOLARS addresses this by loading baseline airfoils (via AeroSandbox) and mapping them onto a Grassmannian manifold (via G2Aero), computing a Karcher mean and principal geodesic analysis (PGA) basis. New shapes are sampled by perturbing PGA coefficients, keeping them close to the manifold of realistic foils. Each sampled shape is evaluated across a configurable sweep of angle of attack, Reynolds number, and critical amplification factor using two solvers: XFoil (panel method) and NeuralFoil (neural-network surrogate), producing a paired dataset of lift, drag, moment, pressure, convergence, and confidence, indexed alongside each shape's PGA coefficients and shared Grassmannian basis in a single xarray dataset. From this, FOILPOLARS produces convergence summaries and comparison plots per shape, Reynolds number, and n_crit. A command-line interface exposes each pipeline stage independently, supporting data-driven design, optimization, and machine-learning workflows for foils.

Sandhu, Rimple [National Laboratory of the Rockies↗

NASA NTRS1975

Shear-flexible finite-element models of laminated composite plates and shells

Several finite-element models are applied to the linear static, stability, and vibration analysis of laminated composite plates and shells. The study is based on linear shallow-shell theory, with the effects of shear deformation, anisotropic material behavior, and bending-extensional coupling included. Both stiffness (displacement) and mixed finite-element models are considered. Discussion is focused on the effects of shear deformation and anisotropic material behavior on the accuracy and convergence of different finite-element models. Numerical studies are presented which show the effects of increasing the order of the approximating polynomials, adding internal degrees of freedom, and using derivatives of generalized displacements as nodal parameters.

Noor, A. K.↗

NASA NTRS1992

Hybrid analytical technique for the nonlinear analysis of curved beams

The application of a two-step hybrid technique to the geometrically nonlinear analysis of curved beams is used to demonstrate the potential of hybrid analytical techniques in nonlinear structural mechanics. The hybrid technique is based on successive use of the perturbation method and a classical direct variational procedure. The functions associated with the various-order terms in the perturbation expansion of the fundamental unknowns, and their sensitivity derivatives with respect to material and geometric parameters of the beam, are first obtained by using the perturbation method. These functions are selected as coordinate functions (or modes) and the classical direct variational technique is then used to compute their amplitudes. The potential of the proposed hybrid technique for nonlinear analysis of structures is discussed. The effectiveness of the hybrid technique is demonstrated by means of numerical examples. The symbolic computation system Mathematica is used in the present study. The tasks performed on Mathematica include: (1) generation of algebraic expressions for the perturbation functions of the different response quantities and their sensitivity derivatives: and (2) determination of the radius of convergence of the perturbation series.

Noor, A. K.↗

NASA NTRS1993

Multigrid schemes for viscous hypersonic flows

Several multigrid schemes are considered for the numerical computation of viscous hypersonic flows. For each scheme, the basic solution algorithm employs upwind spatial discretization with explicit multistage time stepping. Two-level versions of the various multigrid algorithms are applied to the two-dimensional advection equation, and Fourier analysis is used to determine their damping properties. The capabilities of the multigrid methods are assessed by solving two different hypersonic flow problems. Some new multigrid schemes, based on semicoarsening strategies, are shown to be quite effective in relieving the stiffness caused by the high-aspect-ratio cells required to resolve high Reynolds number flows. These schemes exhibit good convergence rates for Reynolds numbers up to 200 x 10(exp 6).

Swanson, R. C.↗

NASA NTRS1994

Shocked clouds in the Cygnus Loop

This grant covers the analysis of ROSAT PSPC and HRI images of the Cygnus Loop, an elderly supernova remnant. The project, as proposed, includes not only the usual analysis of ROSAT data; the ROSAT data is being combined with optical and UV data, and new model calculations are being performed. The status is reported on optical imagery, echelle data, IUE data, ROSAT data, and the grain model. The major question being addressed is whether the blastwave-cloud interaction in the feature known as XA is basically a converging shock in a fairly large cloud or turbulent stripping of material from the edges of a smaller cloud.

Raymond, John C.↗

NASA NTRS2021

Evaluating the Large-Scale Hydrological Cycle Response within the Pliocene Model Intercomparison Project Phase 2 (PlioMIP2) Ensemble

The mid-Pliocene (∼3 Ma) is one of the most recent warm periods with high CO2 concentrations in the atmosphere and resulting high temperatures, and it is often cited as an analog for near-term future climate change. Here, we apply a moisture budget analysis to investigate the response of the large-scale hydrological cycle at low latitudes within a 13-model ensemble from the Pliocene Model Intercomparison Project Phase 2 (PlioMIP2). The results show that increased atmospheric moisture content within the mid-Pliocene ensemble (due to the thermodynamic effect) results in wetter conditions over the deep tropics, i.e., the Pacific intertropical convergence zone (ITCZ) and the Maritime Continent, and drier conditions over the subtropics. Note that the dynamic effect plays a more important role than the thermodynamic effect in regional precipitation minus evaporation (PmE) changes (i.e., northward ITCZ shift and wetter northern Indian Ocean). The thermodynamic effect is offset to some extent by a dynamic effect involving a northward shift of the Hadley circulation that dries the deep tropics and moistens the subtropics in the Northern Hemisphere (i.e., the subtropical Pacific). From the perspective of Earth's energy budget, the enhanced southward cross-equatorial atmospheric transport (0.22 PW), induced by the hemispheric asymmetries of the atmospheric energy, favors an approximately 1∘ northward shift of the ITCZ. The shift of the ITCZ reorganizes atmospheric circulation, favoring a northward shift of the Hadley circulation. In addition, the Walker circulation consistently shifts westward within PlioMIP2 models, leading to wetter conditions over the northern Indian Ocean. The PlioMIP2 ensemble highlights that an imbalance of interhemispheric atmospheric energy during the mid-Pliocene could have led to changes in the dynamic effect, offsetting the thermodynamic effect and, hence, altering mid-Pliocene hydroclimate.

mid-Pliocene↗

NASA NTRSDate not supplied

Integration of Structural Analysis and Manufacturing Process Planning for Global Optimization with Automated Fiber Placement

Design of mass-efficient composite structures intended for Automated Fiber Placement (AFP) requires close interaction between structural analysis and manufacturing process planning. Tools exist for each of these disciplines, but software interplay has been insufficient for rapid and efficient design iteration. Within the NASA Advanced Composites Consortium (ACC), the Design for Manufacturing (DFM) task has made significant progress towards linking these disciplines and respective software – HyperX (design), CAPP (process planning), and VCP (tool path generation). The initial focus in previous work was on data exchange between disciplines. The ability to both export and consume composite design and manufacturing data to and from each tool. This paper focuses on the effort to automate and streamline the connection between the tools listed above, with the goal of being able to automatically generate a composite AFP design that is mass-efficient and manufacturable. The optimization method being pursued is a bi-level approach, where each tool performs optimization within its discipline. The optimization in HyperX is focused on mass and laminate strength, while CAPP is focused on maximizing manufacturability. VCP is used to generate fiber paths for each design iteration. These sub-processes are wrapped with a global level optimization, driven by HyperX, used to converge the design. This paper describes the current state of this effort, which is a completed HyperX-VCP iteration loop and initial work on the HyperX-CAPP iteration loop. Additionally, example results are shown for a wind blade structure with double curvature.

Automated Fiber Placement↗

DOE OSTI2025

Interplay of Topography, Fire History, and Climate on Interior Alaska Boreal Forest Vegetation Dynamics in the 21st Century: A Landsat Time-Series Analysis

This study investigates vegetation dynamics in boreal forests of Interior Alaska, focusing on topography, fire history, and climate influences. The study area includes Bonanza Creek Experimental Forest (BCEF) and surrounding region, categorized by topography (upland, floodplain, lowland) and fire history. Using Mann–Kendall trend and Theil–Sen slope analyses on Landsat-derived spectral metrics: Normalized Difference Vegetation Index (NDVI) and Normalized Burn Ratio (NBR), we observed a shift from browning to greening trends, particularly in historically burned areas. The photosynthetic activity in burned upland converged with unburned areas ~30 years post-fire, coincident with a shift towards deciduous dominance during post-fire succession. Normalized Difference Moisture Index (NDMI) trends revealed a significant increase in vegetation moisture content across all topographies. We introduce Effective Seasonal Precipitation Index (ESPI), which combines prior-year annual precipitation with current-year spring snow depth. Its positive correlation with NDMI highlights its potential for monitoring vegetation moisture dynamics at the landscape scale. Furthermore, by correlating dendrochronology-based climate indices, we found strong correlation between NDMI and normalized Supplemental Precipitation Index (nSPI), across topographies. Overall, this research provides critical insights into how climate and fire influence interior boreal vegetation, highlighting the effects of increased precipitation, and topography on shaping differential vegetation responses across the landscape.

Google Earth Engine↗

DOE OSTI2022

Sea Ice Rheology Experiment (SIREx): 1. Scaling and Statistical Properties of Sea-Ice Deformation Fields

As the sea-ice modeling community is shifting to advanced numerical frameworks, developing new sea-ice rheologies, and increasing model spatial resolution, ubiquitous deformation features in the Arctic sea ice are now being resolved by sea-ice models. Initiated at the Forum for Arctic Modeling and Observational Synthesis, the Sea Ice Rheology Experiment (SIREx) aims at evaluating state-of-the-art sea-ice models using existing and new metrics to understand how the simulated deformation fields are affected by different representations of sea-ice physics (rheology) and by model configuration. Part 1 of the SIREx analysis is concerned with evaluation of the statistical distribution and scaling properties of sea-ice deformation fields from 35 different simulations against those from the RADARSAT Geophysical Processor System (RGPS). For the first time, the viscous-plastic (and the elastic-viscous-plastic variant), elastic-anisotropic-plastic, and Maxwell-elasto-brittle rheologies are compared in a single study. We find that both plastic and brittle sea-ice rheologies have the potential to reproduce the observed RGPS deformation statistics, including multi-fractality. Model configuration (e.g., numerical convergence, atmospheric representation, spatial resolution) and physical parameterizations (e.g., ice strength parameters and ice thickness distribution) both have effects as important as the choice of sea-ice rheology on the deformation statistics. It is therefore not straightforward to attribute model performance to a specific rheological framework using current deformation metrics. In light of these results, we further evaluate the statistical properties of simulated Linear Kinematic Features in a SIREx Part 2 companion paper.

54 ENVIRONMENTAL SCIENCES↗