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All sourcesNASA NTRSDOE OSTI
NASA NTRS2003

Accelerating Large Data Analysis By Exploiting Regularities

We present techniques for discovering and exploiting regularity in large curvilinear data sets. The data can be based on a single mesh or a mesh composed of multiple submeshes (also known as zones). Multi-zone data are typical to Computational Fluid Dynamics (CFD) simulations. Regularities include axis-aligned rectilinear and cylindrical meshes as well as cases where one zone is equivalent to a rigid-body transformation of another. Our algorithms can also discover rigid-body motion of meshes in time-series data. Next, we describe a data model where we can utilize the results from the discovery process in order to accelerate large data visualizations. Where possible, we replace general curvilinear zones with rectilinear or cylindrical zones. In rigid-body motion cases we replace a time-series of meshes with a transformed mesh object where a reference mesh is dynamically transformed based on a given time value in order to satisfy geometry requests, on demand. The data model enables us to make these substitutions and dynamic transformations transparently with respect to the visualization algorithms. We present results with large data sets where we combine our mesh replacement and transformation techniques with out-of-core paging in order to achieve significant speed-ups in analysis.

Moran, Patrick J.↗
NASA NTRS1976

Stochastic simulation of vertically nonhomogeneous gusts

The small-scale horizontal gust structure of detailed wind profiles along the vertical in the first 20 km of the atmosphere is a vertically nonhomogeneous process. A linear stochastic model is developed for the process based on the process covariance function. This model is formulated through the use of a scaling hypothesis that transforms the nonhomogeneous gust process into a nondimensional gust process which is homogeneous in a nondimensional height coordinate. The velocity scaling parameter for the gust process is the gust standard deviation, and the length scale used to nondimensionalize the altitude is the vertical space lag associated with the first zero of the gust covariance function. State space theory is used to derive a digital filter from the model, which can be readily used to simulate gusts for space vehicle design applications.

Fichtl, G. H.↗
DOE OSTI2024

Data and Scripts associated with “Lambda-PFLOTRAN: Workflow for Incorporating Organic Matter Chemistry Informed by Ultra High Resolution Mass Spectrometry into Biogeochemical Modeling.”

This data package is associated with the publication “Lambda-PFLOTRAN: Workflow for Incorporating Organic Matter Chemistry Informed by Ultra High Resolution Mass Spectrometry into Biogeochemical Modeling” submitted to Geoscientific Model Development (Muller et al., 2024). In this manuscript, organic matter chemistry and thermodynamics are directly connected to reactive transport simulators through the newly developed Lambda-PFLOTRAN (Parallel Reactive Flow and Transport model) workflow tool that succinctly incorporates organic matter chemistry data generated from Fourier transform ion cyclotron resonance mass spectrometry (FTICR-MS) into reaction networks to simulate aerobic respiration of the organic matter and the resulting biogeochemistry. Lambda-PFLOTRAN is a python-based workflow, executed through a Jupyter Notebook interface, that digests raw FTICR-MS data, develops a representative reaction network based on substrate-explicit thermodynamic modeling (also termed lambda modeling due to its key thermodynamic parameter λ used therein), and completes a biogeochemical simulation with the open source, reactive flow, and transport code PFLOTRAN. This data package contains Jupyter Notebook based workflows for two test cases for running biogeochemical simulations of organic matter oxidation identified by FTICR-MS. It contains four primary folders (workflow, data, src, and analysis), a file-level metadata file (Muller_2024_Lambda_PFLOTRAN_Manuscript_Data_Package_flmd.csv) that lists all the files contained in this data package with a short description of each, and a data dictionary (Muller_2024_Lambda_PFLOTRAN_Manuscript_Data_Package_dd.csv) file that describes the tabular column headers. The ‘workflow’ folder contains the Jupyter Notebook based workflows for running the lambda analysis, PFLOTRAN simulation, sensitivity analysis and parameter estimation. The ‘data’ folder contains the FTICR-MS data, initial conditions, and incubation data for test cases 1 and 2 in folders titled ‘WHONDRS’ and ‘Colloids’, respectively. The data folder also has a ‘Database’ folder containing a reaction network for bulk organic matter (assumed to be CH2O) and a general database for PFLOTRAN (hanford_rxn_network). The CH2O reaction network defines bulk organic matter oxidation. Biogeochemical simulations are completed for both the lambda binned organic matter and bulk organic matter reaction networks. The ‘hanford_rxn_network’ database includes information required for PFLTORAN simulations including ion size, molar mass, and charge of the aqueous species, gases, and minerals phases. The ‘src’ folder contains python source codes for performing lambda analysis, PFLOTRAN simulation, sensitivity analysis and parameter estimation. The ‘analysis’ folder contains outputs from the test cases 1 and 2 including lambda analysis, PFLOTRAN runs and the calibration results.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1975

Stochastic simulation of vertically nonhomogeneous gusts

The small-scale horizontal gust structure of detailed wind profiles along the vertical in the first 20 km of the atmosphere is a vertically nonhomogeneous process. A linear stochastic model was developed based on the process covariance function. This model was formulated through the use of a scaling hypothesis which transforms the nonhomogeneous gust process into a nondimensional gust process which is homogeneous in a nondimensional gust height coordinate. The velocity scaling parameter for the gust process is the gust standard deviation, and the length scale used to nondimensionalize the altitude is the vertical space lag associated with the first zero of the gust covariance function. State space theory was used to derive a digital filter from the model, which can be readily used to simulate gusts for space vehicle design applications.

Fichtl, G. H.↗
DOE OSTI2021

Inhomogeneous mean-field approach to collective excitations near the superfluid–Mott glass transition

Highlights: • Unconventional collective excitations across the superfluid–Mott glass transition. • Higgs mode localized in superfluid and insulating phases. • Broad uncritical amplitude response function at quantum phase transition. • Goldstone mode delocalizes in the superfluid phase. We develop an inhomogeneous quantum mean-field approach to the behavior of collective excitations across the superfluid–Mott glass quantum phase transition in two dimensions, complementing recent quantum Monte Carlo simulations (Puschmann et al. 2020). In quadratic (Gaussian) approximation, the Goldstone (phase) and Higgs (amplitude) modes completely decouple. Each is described by a disordered Bogoliubov Hamiltonian which can be solved by an inhomogeneous multi-mode Bogoliubov transformation. We find that the Higgs mode is spatially localized in both phases. The corresponding scalar spectral function shows a broad peak that is noncritical in the sense that its peak frequency does not soften but remains nonzero across the quantum phase transition. In contrast, the lowest-energy Goldstone mode delocalizes in the superfluid phase, leading to a zero-frequency spectral peak. We compare these findings to the results of the quantum Monte Carlo simulations. We also relate them to general results on the localization of bosonic excitations, and we discuss the limits and generality of our approach.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS1989

Power flow for spacecraft power systems

A method for constructing the generalized system-level admittance matrix for use with a Newton-Raphson power flow is presented. The network modeling technique presented does not use the standard pi-equivalent models, which assume a lossless return path, for the transmission line and transformer. If the return path cannot be assumed lossless, then the standard algorithms for constructing the system admittance matrix cannot be used. The method presented here uses concepts from linear graph theory to combine network modules to form the system-level admittance matrix. The modeling technique is presented, and the resulting matrix is used with a standard Newton-Raphson power flow to calculate all system voltages and current (power) flows.

Halpin, S. M.↗
DOE OSTI2023

Simulation and Analysis on Reactor Pressure Vessel (RPV) subjected to Pressurized Thermal Shock (PTS) under SBLOCA scenario by using Cardinal to support the fracture mechanics analyses

The structural components that comprise nuclear reactors and their supporting structures are subjected to harsh operating environments that can challenge their integrity, especially after exposure for extended durations or under accident condition. As one of the most significant components of a Reactor, the Reactor Pressure Vessel (RPV) is exposed to an aggressive environment during the operation time (e.g. more than 40 years). Ageing degradation mechanisms (e.g. thermos-fatigue) could grow initial defects up to a critical size, increasing the susceptibility to failure in the RPV. The conventional methods are mostly based on simple crack and structure geometries. Very limited studies consider the real conditions of the RPV subjected to a thermal shock due to a Loss of Coolant Accident (LOCA). During a LOCA event, the most severe conditions take place when the emergency core cooling (ECC) water is injected inside the cold legs filled initially with hotter water and/or steam. The rapid cooling of the down-comer and the internal RPV surface followed probably by re-pressurization of the RPV causes large temperature gradients and variation of pressure which induces thermal-mechanical stresses. In order to develop the model for integrity assessment of a reactor pressure vessel (RPV) subjected to pressurized thermal shock (PTS), a multi-physics simulation, which includes the thermo-hydraulic, thermo-mechanical and fracture mechanics analyses is necessary. The multi-physics simulations are performed using Cardinal, a wrapping of the GPU-oriented spectral element Computational Fluid Dynamics (CFD) code NekRS and other multi-physics sub-modules within the MOOSE framework. Cardinal now fully supports MOOSE stochastic perturbations of NekRS models with varying boundary conditions, initial conditions, material properties, and any other quantity which is defined by a kernel (such as coefficients in a momentum source model). The implementation is designed in a flexible manner so that scalar values are sent from MOOSE into a user scratch space in NekRS, which can then be applied for any purpose within the NekRS case files (both on the host and device). When modeling PTS, several factors can impact the results significantly. In this report, the impacts of the geometry of the model, Reynolds number and buoyancy effect are investigated. Two geometry, i.e., a simplified model and a realistic RPV model, with both laminar and turbulent flow condition are adopted for the PTS simulation with and without buoyancy effect. The purpose of the investigation is to understand the impact of these factors on the prediction of temperature history of RPV. The accurate prediction on the temperature evolution, which will be exported to Grizzly code for further analyses on the progression of aging mechanisms and their effects on the integrity of RPV structures, is very crucial. Based on the understanding of these factors, a more sophisticated model is built to analysis the PTS under SBLOCA scenario. A literature survey is conducted to pick the SBLOCA scenario for the multi-physics simulation. The analysis helps to explain the form and the transformation of the cold plum when the ECC is activated under SBLOCA. This model can be can be applied to study the PTS effect for different RPV configurations. The results can help to assess structural component degradation for advanced reactors.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
NASA NTRS1975

Coordinate transformation and truncation for rotating spacecraft with flexible appendages

The analytical structures of alternative coordinate transformations for the variables that characterize the deformations of finite element models of flexible appendages on rotating spacecraft are examined. Particular emphasis is given to the truncation operations that are essential for efficient numerical simulations of flexible spacecraft, due to the necessarily large number of coordinates employed in a finite element description. A theorem is developed which establishes necessary conditions for the commutativity of the required truncation and inversion operations. The recommended alternative for the rotating elastic appendage is a complex transformation with previously published orthogonality properties, which permit the derivation in this paper of a relatively simple explicit set of transformed and truncated equations of modal vibration in real variables.

Likins, P.↗
NASA NTRS1978

Present-day plate motions

An instantaneous plate-motion model, Relative Motion 2 (RM2), is obtained by inverting a data set comprising 110 spreading rates, 78 transform fault azimuths, and 142 earthquake slip vectors. RM2 is compared with angular velocity vectors which best fit the data along individual plate boundaries and, while the model performs close to optimally in most regions, attention is directed to those regions which are not suitably described by the model. Reasons for the discrepancies between RM2 and observations for the India-Antarctica plate boundary, the Pacific-India plate boundary, and the east-west trending transform fault azimuths observed in the French-American Mid-Ocean Undersea Study area are discussed.

Minster, J. B.↗
NASA NTRS1998

Prediction of Very High Reynolds Number Compressible Skin Friction

Flat plate skin friction calculations over a range of Mach numbers from 0.4 to 3.5 at Reynolds numbers from 16 million to 492 million using a Navier Stokes method with advanced turbulence modeling are compared with incompressible skin friction coefficient correlations. The semi-empirical correlation theories of van Driest; Cope; Winkler and Cha; and Sommer and Short T' are used to transform the predicted skin friction coefficients of solutions using two algebraic Reynolds stress turbulence models in the Navier-Stokes method PAB3D. In general, the predicted skin friction coefficients scaled well with each reference temperature theory though, overall the theory by Sommer and Short appeared to best collapse the predicted coefficients. At the lower Reynolds number 3 to 30 million, both the Girimaji and Shih, Zhu and Lumley turbulence models predicted skin-friction coefficients within 2% of the semi-empirical correlation skin friction coefficients. At the higher Reynolds numbers of 100 to 500 million, the turbulence models by Shih, Zhu and Lumley and Girimaji predicted coefficients that were 6% less and 10% greater, respectively, than the semi-empirical coefficients.

Carlson, John R.↗
NASA NTRS1983

A mathematical model for crop spectral-temporal trajectories based on a plant growth model

The Kubelka-Munk radiative transfer model is combined with an approximation of Kauth-Thomas greeness and brightness transforms to derive approximate closed form expressions for crop greeness and brightness surrogates in terms of canopy biomass. The greeness relation derived resembles an existing empirical relation between leaf area index and greeness. A simple growth model based on interception and utilization of photosynthetically active radiation is developed and used to describe the time evolution of greeness and brightness. The model developed does not yet yield definitive profile calculations but suggests a conceptual framework which may be found useful for further profile analysis.

Woolford, T. L.↗
DOE OSTI2026

Autoregressive long-horizon prediction of plasma edge dynamics *

Accurate modeling of scrape-off layer (SOL) and divertor-edge dynamics is vital for designing plasma-facing components in fusion devices. High-fidelity edge fluid/neutral codes such as SOLPS-ITER capture SOL physics with high accuracy, but their computational cost limits broad parameter scans and long transient studies. We present transformer-based, autoregressive surrogates for efficient prediction of 2D, time-dependent plasma edge state fields. Trained on SOLPS-ITER spatiotemporal data for the KSTAR tokamak, the surrogates forecast electron temperature, electron density, and radiated power over extended horizons. We evaluate model variants trained with increasing autoregressive horizons (1–100 steps) on short- and long-horizon prediction tasks. Longer-horizon training systematically improves rollout stability and mitigates error accumulation, enabling stable predictions over hundreds to thousands of steps and reproducing key dynamical features such as the motion of high-radiation regions. Measured end-to-end wall-clock times show the surrogate is orders of magnitude faster than SOLPS-ITER, enabling rapid parameter exploration. Prediction accuracy degrades when the surrogate enters physical regimes not represented in the training dataset, motivating future work on data enrichment and physics-informed constraints. Overall, this approach provides a fast, accurate surrogate for computationally intensive plasma edge simulations, supporting rapid scenario exploration, control-oriented studies, and progress toward real-time applications in fusion devices.

autoregressive deep learning↗
NASA NTRS2009

Scientific Benefits of Space Science Models Archiving at Community Coordinated Modeling Center

The Community Coordinated Modeling Center (CCMC) hosts a set of state-of-the-art space science models ranging from the solar atmosphere to the Earth's upper atmosphere. CCMC provides a web-based Run-on-Request system, by which the interested scientist can request simulations for a broad range of space science problems. To allow the models to be driven by data relevant to particular events CCMC developed a tool that automatically downloads data from data archives and transform them to required formats. CCMC also provides a tailored web-based visualization interface for the model output, as well as the capability to download the simulation output in portable format. CCMC offers a variety of visualization and output analysis tools to aid scientists in interpretation of simulation results. During eight years since the Run-on-request system became available the CCMC archived the results of almost 3000 runs that are covering significant space weather events and time intervals of interest identified by the community. The simulation results archived at CCMC also include a library of general purpose runs with modeled conditions that are used for education and research. Archiving results of simulations performed in support of several Modeling Challenges helps to evaluate the progress in space weather modeling over time. We will highlight the scientific benefits of CCMC space science model archive and discuss plans for further development of advanced methods to interact with simulation results.

Kuznetsova, Maria M.↗
NASA NTRS1994

Alpha-helical hydrophobic polypeptides form proton-selective channels in lipid bilayers

Proton translocation is important in membrane-mediated processes such as ATP-dependent proton pumps, ATP synthesis, bacteriorhodopsin, and cytochrome oxidase function. The fundamental mechanism, however, is poorly understood. To test the theoretical possibility that bundles of hydrophobic alpha-helices could provide a low energy pathway for ion translocation through the lipid bilayer, polyamino acids were incorporated into extruded liposomes and planar lipid membranes, and proton translocation was measured. Liposomes with incorporated long-chain poly-L-alanine or poly-L-leucine were found to have proton permeability coefficients 5 to 7 times greater than control liposomes, whereas short-chain polyamino acids had relatively little effect. Potassium permeability was not increased markedly by any of the polyamino acids tested. Analytical thin layer chromatography measurements of lipid content and a fluorescamine assay for amino acids showed that there were approximately 135 polyleucine or 65 polyalanine molecules associated with each liposome. Fourier transform infrared spectroscopy indicated that a major fraction of the long-chain hydrophobic peptides existed in an alpha-helical conformation. Single-channel recording in both 0.1 N HCl and 0.1 M KCl was also used to determine whether proton-conducting channels formed in planar lipid membranes (phosphatidylcholine/phosphatidylethanolamine, 1:1). Poly-L-leucine and poly-L-alanine in HCl caused a 10- to 30-fold increase in frequency of conductive events compared to that seen in KCl or by the other polyamino acids in either solution. This finding correlates well with the liposome observations in which these two polyamino acids caused the largest increase in membrane proton permeability but had little effect on potassium permeability. Poly-L-leucine was considerably more conductive than poly-L-alanine due primarily to larger event amplitudes and, to a lesser extent, a higher event frequency. Poly-L-leucine caused two populations of conductive events, one in the 0.1-0.5 pA range, and one in the 1.0-5.0 pA range, whereas nearly all events caused by poly-L-alanine were in the 0.1-0.5 pA range at an applied voltage of +60 mV. The channel-like activity appeared to switch between conductive and nonconductive states, with most open-times in the range of 50-200 ms. We conclude that hydrophobic polyamino acids produce proton-conducting defects in lipid bilayers that may be used to model functional proton channels in biological membranes.

NASA Discipline Exobiology↗
NASA NTRS1984

Biophysical and spectral modeling for crop identification and assessment

The development of a technique for estimating all canopy parameters occurring in a canopy reflectance model from the measured canopy reflectance data is summarized. The Suits and the SAIL model for a uniform and homogeneous crop canopy were used to determine if the leaf area index and the leaf angle distribution could be estimated. Optimal solar/view angles for measuring CR were also investigated. The use of CR in many wavelengths or spectral bands and of linear and nonlinear transforms of CRs for various solar/view angles and various spectral bands is discussed as well as the inversion of rediance data inside the canopy, angle transforms for filtering out terrain slope effects, and modification of one dimensional models.

Goel, N. S.↗
NASA NTRS2017

GEOS S2S-2_1: GMAO's New High Resolution Seasonal Prediction System

A new version of the modeling and analysis system used to produce sub-seasonal to seasonal forecasts has just been released by the NASA Goddard Global Modeling and Assimilation Office. The new version runs at higher atmospheric resolution (approximately 12 degree globally), contains a substantially improved model description of the cryosphere, and includes additional interactive earth system model components (aerosol model). In addition, the Ocean data assimilation system has been replaced with a Local Ensemble Transform Kalman Filter. Here will describe the new system, along with the plans for the future (GEOS S2S-3_0) which will include a higher resolution ocean model and more interactive earth system model components (interactive vegetation, biomass burning from fires). We will also present results from a free-running coupled simulation with the new system and results from a series of retrospective seasonal forecasts. Results from retrospective forecasts show significant improvements in surface temperatures over much of the northern hemisphere and a much improved prediction of sea ice extent in both hemispheres. The precipitation forecast skill is comparable to previous S2S systems, and the only trade off is an increased double ITCZ, which is expected as we go to higher atmospheric resolution.

Molod, Andrea↗
NASA NTRS1995

A NASTRAN-based computer program for structural dynamic analysis of Horizontal Axis Wind Turbines

This paper describes a computer program developed for structural dynamic analysis of horizontal axis wind turbines (HAWT's). It is based on the finite element method through its reliance on NASTRAN for the development of mass, stiffness, and damping matrices of the tower end rotor, which are treated in NASTRAN as separate structures. The tower is modeled in a stationary frame and the rotor in one rotating at a constant angular velocity. The two structures are subsequently joined together (external to NASTRAN) using a time-dependent transformation consistent with the hub configuration. Aerodynamic loads are computed with an established flow model based on strip theory. Aeroelastic effects are included by incorporating the local velocity and twisting deformation of the blade in the load computation. The turbulent nature of the wind, both in space and time, is modeled by adding in stochastic wind increments. The resulting equations of motion are solved in the time domain using the implicit Newmark-Beta integrator. Preliminary comparisons with data from the Boeing/NASA MOD2 HAWT indicate that the code is capable of accurately and efficiently predicting the response of HAWT's driven by turbulent winds.

Lobitz, Don W.↗
DOE OSTI2026

Tuning Shinkarev’s Bicycle: Separating the Parallel Cycles of Photosystem II Using Empirical Wavelet Transform

The oxygen-evolving complex (OEC) of Photosystem II (PSII) catalyzes light-driven water oxidation, a process necessary to sustain Earth’s atmospheric oxygen. Oxygen yields measured during single-turnover flash sequences exhibit period-four oscillations, which form the basis of the Joliot–Kok (S-state) model. However, when the oscillations of other processes contribute to the measured oxygen yield, fitting methods can conflate these signals and distort estimates of inefficiencies and initial S-state populations. To address this, we applied the empirical wavelet transform (EWT) as a model-independent method to separate overlapping oscillators and capture damping dynamics that are not well represented in Fourier analysis. We tested this framework on polarographic flash-oxygen traces from both our Synechocystis sp. PCC 6803 thylakoid membrane preparations and archival datasets on Chlorella and isolated chloroplasts. EWT consistently resolves the expected period-four component alongside a distinct binary oscillation. Simulations suggest that fitting this isolated period-four signal recovers VZAD parameters more accurately than analysis of raw traces, yielding different estimates for S-state distributions and transition probabilities. Notably, this binary oscillation aligns closely with semiquinone dynamics predicted solely from period-four fit parameters. These findings indicate that EWT can effectively distinguish complex signals in oxygen evolution, offering a framework potentially applicable to other spectroscopic probes of the S-state cycle.

Ferrari, Nicholas [Louisiana State Univ., Baton Ro↗