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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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At least 343 records · Page 19
All sourcesNASA NTRSDOE OSTI
NASA NTRS2012

Resolution Enhancement of MODIS-Derived Water Indices for Studying Persistent Flooding

Monitoring coastal marshes for persistent flooding and salinity stress is a high priority issue in Louisiana. Remote sensing can identify environmental variables that can be indicators of marsh habitat conditions, and offer timely and relatively accurate information for aiding wetland vegetation management. Monitoring activity accuracy is often limited by mixed pixels which occur when areas represented by the pixel encompasses more than one cover type. Mixtures of marsh grasses and open water in 250m Moderate Resolution Imaging Spectroradiometer (MODIS) data can impede flood area estimation. Flood mapping of such mixtures requires finer spatial resolution data to better represent the cover type composition within 250m MODIS pixel. Fusion of MODIS and Landsat can improve both spectral and temporal resolution of time series products to resolve rapid changes from forcing mechanisms like hurricane winds and storm surge. For this study, using a method for estimating sub-pixel values from a MODIS time series of a Normalized Difference Water Index (NDWI), using temporal weighting, was implemented to map persistent flooding in Louisiana coastal marshes. Ordinarily NDWI computed from daily 250m MODIS pixels represents a mixture of fragmented marshes and water. Here, sub-pixel NDWI values were derived for MODIS data using Landsat 30-m data. Each MODIS pixel was disaggregated into a mixture of the eight cover types according to the classified image pixels falling inside the MODIS pixel. The Landsat pixel means for each cover type inside a MODIS pixel were computed for the Landsat data preceding the MODIS image in time and for the Landsat data succeeding the MODIS image. The Landsat data were then weighted exponentially according to closeness in date to the MODIS data. The reconstructed MODIS data were produced by summing the product of fractional cover type with estimated NDWI values within each cover type. A new daily time series was produced using both the reconstructed 250-m MODIS, with enhanced features, and the approximated daily 30-m high-resolution image based on Landsat data. The algorithm was developed and tested over the Calcasieu-Sabine Basin, which was heavily inundated by storm surge from Hurricane Ike to study the extent and duration of flooding following the storm. Time series for 2000-2009, covering flooding events by Hurricane Rita in 2005 and Hurricane Ike in 2008, were derived. High resolution images were formed for all days in 2008 between the first cloud free Landsat scene and the last cloud-free Landsat scene. To refine and validate flooding maps, each time series was compared to Louisiana Coastwide Reference Monitoring System (CRMS) station water levels adjusted to marsh to optimize thresholds for MODIS-derived time series of NDWI. Seasonal fluctuations were adjusted by subtracting ten year average NDWI for marshes, excluding the hurricane events. Results from different NDWI indices and a combination of indices were compared. Flooding persistence that was mapped with higher-resolution data showed some improvement over the original MODIS time series estimates. The advantage of this novel technique is that improved mapping of extent and duration of inundation can be provided.

Underwood, L. W.↗
NASA NTRS2015

Clouds and the Earth's Radiant Energy System (CERES) Data Products for Climate Research

NASA's Clouds and the Earth's Radiant Energy System (CERES) project integrates CERES, Moderate Resolution Imaging Spectroradiometer (MODIS), and geostationary satellite observations to provide top-of-atmosphere (TOA) irradiances derived from broadband radiance observations by CERES instruments. It also uses snow cover and sea ice extent retrieved from microwave instruments as well as thermodynamic variables from reanalysis. In addition, these variables are used for surface and atmospheric irradiance computations. The CERES project provides TOA, surface, and atmospheric irradiances in various spatial and temporal resolutions. These data sets are for climate research and evaluation of climate models. Long-term observations are required to understand how the Earth system responds to radiative forcing. A simple model is used to estimate the time to detect trends in TOA reflected shortwave and emitted longwave irradiances.

Kato, Seiji↗
NASA NTRS2019

GeoNEX: A Cloud Gateway for Near Real-time Processing of Geostationary Satellite Products

The emergence of a new generation of geostationary satellite sensors provides land andatmosphere monitoring capabilities similar to MODIS and VIIRS with far greater temporal resolution (5-15 minutes). However, processing such large volume, highly dynamic datasets requires computing capabilities that (1) better support data access and knowledge discovery for scientists; (2) provide resources to enable real-time processing for emergency response (wildfire, smoke, dust, etc.); and (3) provide reliable and scalable services for the broader user community. This paper presents an implementation of GeoNEX (Geostationary NASA-NOAA Earth Exchange) services that integrate scientific algorithms with Amazon Web Services (AWS) to provide near realtime monitoring (~5 minute latency) capability in a hybrid cloud-computing environment. It offers a user-friendly, manageable and extendable interface and benefits from the scalability provided by Amazon Web Services. Four use cases are presented to illustrate how to (1) search and access geostationary data; (2) configure computing infrastructure to enable near real-time processing; (3) disseminate and utilize research results, visualizations, and animations to concurrent users; and (4) use a Jupyter Notebook-like interface for data exploration and rapid prototyping. As an example of (3), the Wildfire Automated Biomass Burning Algorithm (WF_ABBA) was implemented on GOES-16 and -17 data to produce an active fire map every 5 minutes over the conterminous US. Details of the implementation strategies, architectures, and challenges of the use cases are discussed.

GeoNEX↗
NASA NTRS2012

Extension of the Time-Spectral Approach to Overset Solvers for Arbitrary Motion

Forced periodic flows arise in a broad range of aerodynamic applications such as rotorcraft, turbomachinery, and flapping wing configurations. Standard practice involves solving the unsteady flow equations forward in time until the initial transient exits the domain and a statistically stationary flow is achieved. It is often required to simulate through several periods to remove the initial transient making unsteady design optimization prohibitively expensive for most realistic problems. An effort to reduce the computational cost of these calculations led to the development of the Harmonic Balance method [1, 2] which capitalizes on the periodic nature of the solution. The approach exploits the fact that forced temporally periodic flow, while varying in the time domain, is invariant in the frequency domain. Expanding the temporal variation at each spatial node into a Fourier series transforms the unsteady governing equations into a steady set of equations in integer harmonics that can be tackled with the acceleration techniques afforded to steady-state flow solvers. Other similar approaches, such as the Nonlinear Frequency Domain [3,4,5], Reduced Frequency [6] and Time-Spectral [7, 8, 9] methods, were developed shortly thereafter. Additionally, adjoint-based optimization techniques can be applied [10, 11] as well as frequency-adaptive methods [12, 13, 14] to provide even more flexibility to the method. The Fourier temporal basis functions imply spectral convergence as the number of harmonic modes, and correspondingly number of time samples, N, is increased. Some elect to solve the equations in the frequency domain directly, while others choose to transform the equations back into the time domain to simplify the process of adding this capability to existing solvers, but each harnesses the underlying steady solution in the frequency domain. These temporal projection methods will herein be collectively referred to as Time-Spectral methods. Time-Spectral methods have demonstrated marked success in reducing the computational costs associated with simulating periodic forced flows, but have yet to be fully applied to overset or Cartesian solvers for arbitrary motion with dynamic hole-cutting. Overset and Cartesian grid methodologies are versatile techniques capable of handling complex geometry configurations in practical engineering applications, and the combination of the Time-Spectral approach with this general capability potentially provides an enabling new design and analysis tool. In an arbitrary moving-body scenario for these approaches, a Lagrangian body moves through a fixed Eulerian mesh and mesh points in the Eulerian mesh interior to the solid body are removed (cut or blanked), leaving a hole in the Eulerian mesh. During the dynamic motion some gridpoints in the domain are blanked and do not have a complete set of time-samples preventing a direct implementation of the Time-Spectral method. Murman[6] demonstrated the Time-Spectral approach for a Cartesian solver with a rigid domain motion, wherein the hole cutting remains constant. Similarly, Custer et al. [15, 16] used the NASA overset OVERFLOW solver and limited the amount of relative motion to ensure static hole-cutting and interpolation. Recently, Mavriplis and Mundis[17] demonstrated a qualitative method for applying the Time-Spectral approach to an unstructured overset solver for arbitrary motion. The goal of the current work is to develop a robust and general method for handling arbitrary motion with the Time-Spectral approach within an overset or Cartesian mesh method, while still approaching the spectral convergence rate of the original Time-Spectral approach. The viscous OVERFLOW solver will be augmented with the new Time-Spectral algorithm and the capability of the method for benchmark problems in rotorcraft and turbomachinery will be demonstrated. This abstract begins with a brief synopsis of the Time-Spectral approach for overset grids and provides details of e current approach to allow for arbitrary motion. Model problem results in one and two dimensions are included to demonstrate the viability of the method and the convergence properties. Section IV briefly outlines the implementation into the OVERFLOW solver, and the abstract closes with a description of the benchmark test cases which will be included in the final paper.

Leffell, Joshua Isaac↗
DOE OSTI2024

Deep learning-based temporal deconvolution for photon time-of-flight distribution retrieval

The acquisition of the time of flight (ToF) of photons has found numerous applications in the biomedical field. Over the last decades, a few strategies have been proposed to deconvolve the temporal instrument response function (IRF) that distorts the experimental time-resolved data. However, these methods require burdensome computational strategies and regularization terms to mitigate noise contributions. Herein, we propose a deep learning model specifically to perform the deconvolution task in fluorescence lifetime imaging (FLI). The model is trained and validated with representative simulated FLI data with the goal of retrieving the true photon ToF distribution. Its performance and robustness are validated with well-controlled in vitro experiments using three time-resolved imaging modalities with markedly different temporal IRFs. The model aptitude is further established with in vivo preclinical investigation. Overall, these in vitro and in vivo validations demonstrate the flexibility and accuracy of deep learning model-based deconvolution in time-resolved FLI and diffuse optical imaging.

Pandey, Vikas (ORCID:0000000154771095)↗
NASA NTRS2001

Global Discrete Artificial Boundary Conditions for Time-Dependent Wave Propagation

We construct global artificial boundary conditions (ABCs) for the numerical simulation of wave processes on unbounded domains using a special non-deteriorating algorithm that has been developed previously for the long-term computation of wave-radiation solutions. The ABCs are obtained directly for the discrete formulation of the problem; in so doing, neither a rational approximation of 'non-reflecting kernels,' nor discretization of the continuous boundary conditions is required. The extent of temporal nonlocality of the new ABCs appears fixed and limited; in addition, the ABCs can handle artificial boundaries of irregular shape on regular grids with no fitting/adaptation needed and no accuracy loss induced. The non-deteriorating algorithm, which is the core of the new ABCs is inherently three-dimensional, it guarantees temporally uniform grid convergence of the solution driven by a continuously operating source on arbitrarily long time intervals, and provides unimprovable linear computational complexity with respect to the grid dimension. The algorithm is based on the presence of lacunae, i.e., aft fronts of the waves, in wave-type solutions in odd-dimension spaces, It can, in fact, be built as a modification on top of any consistent and stable finite-difference scheme, making its grid convergence uniform in time and at the same time keeping the rate of convergence the same as that of the non-modified scheme. In the paper, we delineate the construction of the global lacunae-based ABCs in the framework of a discretized wave equation. The ABCs are obtained for the most general formulation of the problem that involves radiation of waves by moving sources (e.g., radiation of acoustic waves by a maneuvering aircraft). We also present systematic numerical results that corroborate the theoretical design properties of the ABCs' algorithm.

Ryabenkii, V. S.↗
NASA NTRS1984

Physical aspects of computing the flow of a viscous fluid

One of the main themes in fluid dynamics at present and in the future is going to be computational fluid dynamics with the primary focus on the determination of drag, flow separation, vortex flows, and unsteady flows. A computation of the flow of a viscous fluid requires an understanding and consideration of the physical aspects of the flow. This is done by identifying the flow regimes and the scales of fluid motion, and the sources of vorticity. Discussions of flow regimes deal with conditions of incompressibility, transitional and turbulent flows, Navier-Stokes and non-Navier-Stokes regimes, shock waves, and strain fields. Discussions of the scales of fluid motion consider transitional and turbulent flows, thin- and slender-shear layers, triple- and four-deck regions, viscous-inviscid interactions, shock waves, strain rates, and temporal scales. In addition, the significance and generation of vorticity are discussed. These physical aspects mainly guide computations of the flow of a viscous fluid.

Mehta, U. B.↗
NASA NTRS1989

A design philosophy for multi-layer neural networks with applications to robot control

A system is proposed which receives input information from many sensors that may have diverse scaling, dimension, and data representations. The proposed system tolerates sensory information with faults. The proposed self-adaptive processing technique has great promise in integrating the techniques of artificial intelligence and neural networks in an attempt to build a more intelligent computing environment. The proposed architecture can provide a detailed decision tree based on the input information, information stored in a long-term memory, and the adapted rule-based knowledge. A mathematical model for analysis will be obtained to validate the cited hypotheses. An extensive software program will be developed to simulate a typical example of pattern recognition problem. It is shown that the proposed model displays attention, expectation, spatio-temporal, and predictory behavior which are specific to the human brain. The anticipated results of this research project are: (1) creation of a new dynamic neural network structure, and (2) applications to and comparison with conventional multi-layer neural network structures. The anticipated benefits from this research are vast. The model can be used in a neuro-computer architecture as a building block which can perform complicated, nonlinear, time-varying mapping from a multitude of input excitory classes to an output or decision environment. It can be used for coordinating different sensory inputs and past experience of a dynamic system and actuating signals. The commercial applications of this project can be the creation of a special-purpose neuro-computer hardware which can be used in spatio-temporal pattern recognitions in such areas as air defense systems, e.g., target tracking, and recognition. Potential robotics-related applications are trajectory planning, inverse dynamics computations, hierarchical control, task-oriented control, and collision avoidance.

Vadiee, Nader↗
DOE OSTI2025

Boosting Noise2Inverse via enhanced model selection for denoising computed tomography data

Synchrotron-based x-ray tomographic imaging enables the examination of the internal structure of materials at high spatial and temporal resolution. Experimental constraints can impose dose and time limits on the measurements, introducing a higher level of noise and artifacts in the reconstructed images. Deep learning has emerged as a powerful tool to remove noise from reconstructed images. Recently, the Noise2Inverse method was designed specifically for denoising reconstructed images without requiring paired noisy and clean images. This method creates multiple statistically independent reconstructions used to pair the data in which training involves transforming one reconstruction into the other, and vice versa. Originally designed to be used after a fixed number of epochs, we see in practice that this approach may not produce the optimal model and may unnecessarily waste computational resources. Therefore, we propose an alternative method of identifying the best model during training that aligns with the Noise2Inverse method. During validation, we compare the model output of the multiple reconstructions among each other. We hypothesize that the best model is the one that produces images with the highest similarity, implying a convergence in the predicted material properties and absorption values. To compare model outputs, we consider the absolute error, square error, structural similarity index (SSIM), peak signal-to-noise ratio (PSNR), and cosine similarity. We evaluate our method on two simulated tomography datasets and two, real-world, low-contrast, high-energy x-ray tomography datasets. We show our approach is more effective at determining the best model, up to an increase of 12.50% and 12.53% in SSIM and PSNR, respectively, while only requiring a fifth of the training time compared to the original approach.

CT↗
NASA NTRSDate not supplied

Comparison of Observed Longwave, Shortwave Irradiance and Surface Temperature from “MOSAiC” to CERES Radiative Transfer Calculations and Inputs

As atmospheric temperatures rise due to increased anthropogenic forcing, the effect is expected to be larger over the arctic than midlatitude and tropics, known as polar amplification. A multi-national program, the Multidisciplinary drifting Observatory for the Study of Arctic Climate (MOSAiC) was ran between Sept 2019 and Oct 2020. The project deployed scientific instruments on board the German research vessel Polarstern with the ship remaining across a year to observe all aspects of polar climate. The US DOE deployed the ARM AMF2 aboard the ship along with several off-ship sites for extended spatial observations. Of particular importance was the measurement of the energetics of the ice/ocean/atmosphere interactions through observations of surface irradiance and surface temperatures. NASA’s Clouds and the Earth’s Radiant Energy System (CERES) project produces the SYN1deg Edition 4 data product. This product provides high quality, hourly, globally gridded and temporally complete maps of top of atmosphere (TOA), in atmosphere, and surface irradiances. TOA fluxes are derived from CERES instruments and geostationary satellites. In addition, TOA, in atmosphere, and surface irradiances are computed using the Langley Fu and Liou radiative transfer model. The radiative transfer model is run hourly at 1 degree ~equal area spatial resolution. Meteorological profiles are provided by Global Modeling and Assimilation Office’s GEOS-541 reanalysis product. Cloud properties are derived solely from Terra and Aqua MODIS imagers northward of 60°. Here we compare SYN1deg hourly calculations of surface irradiance to observations from the AMF2 to validate the products estimates of surface irradiance in this challenging area. Along with the irradiance comparisons we take a close look at the surface temperature record in the GEOS-541 product and compare it over both time and space to several surface observations provided by MOSAiC. Along with the comparison to the re-analysis record we will compare these observed surface temperatures to those derived from the AIRS product, which is known to have some difficulty in extreme high latitude areas. The goals of this study are 1) understand computed surface downward irradiance and temperature error separated by surface type (e.g. sea ice or open water) and by season, and 2) error covariance in spatial and temporal space. We seek to use this information to extrapolate the error from the MOSAiC domain to a larger arctic region.

David A Rutan↗
NASA NTRS2016

A Method for Rapid Measurement of Contrast Sensitivity on Mobile Touch-Screens

Touch-screen displays in cell phones and tablet computers are now pervasive, making them an attractive option for vision testing outside of the laboratory or clinic. Here we de- scribe a novel method in which subjects use a finger swipe to indicate the transition from visible to invisible on a grating which is swept in both contrast and frequency. Because a single image can be swiped in about a second, it is practical to use a series of images to zoom in on particular ranges of contrast or frequency, both to increase the accuracy of the measurements and to obtain an estimate of the reliability of the subject. Sensitivities to chromatic and spatio-temporal modulations are easily measured using the same method. A proto- type has been developed for Apple Computer's iPad/iPod/iPhone family of devices, implemented using an open-source scripting environment known as QuIP (QUick Image Processing, http://hsi.arc.nasa.gov/groups/scanpath/research.php). Preliminary data show good agreement with estimates obtained from traditional psychophysical methods as well as newer rapid estimation techniques. Issues relating to device calibration are also discussed.

contrast sensitivity↗
NASA NTRS1994

High-performance parallel analysis of coupled problems for aircraft propulsion

Applications are described of high-performance parallel, computation for the analysis of complete jet engines, considering its multi-discipline coupled problem. The coupled problem involves interaction of structures with gas dynamics, heat conduction and heat transfer in aircraft engines. The methodology issues addressed include: consistent discrete formulation of coupled problems with emphasis on coupling phenomena; effect of partitioning strategies, augmentation and temporal solution procedures; sensitivity of response to problem parameters; and methods for interfacing multiscale discretizations in different single fields. The computer implementation issues addressed include: parallel treatment of coupled systems; domain decomposition and mesh partitioning strategies; data representation in object-oriented form and mapping to hardware driven representation, and tradeoff studies between partitioning schemes and fully coupled treatment.

Felippa, C. A.↗
NASA NTRSDate not supplied

TPSAS-NF1676L-11082-DND

Analysis of one decade of radar-lidar and Geostationary Operational Environmental Satellite (GOES) observations at the Atmospheric Radiation Measurement (ARM) Program Southern Great Plains (SGP) site reveals that there is excellent agreement in the long-term mean cloud fractions (CF) derived from the surface and GOES data, and the CF is independent of temporal resolution and spatial scales for grid boxes of size 0.5o to 2.5°. When computed over a 0.5-hr (4-hr) period, cloud frequency of occurrence (FREQ) and amount when present (AWP) derived from the point surface data agree very well with the same quantities determined from GOES for a 0.5o (2.5o) region centered on the ARM SGP site. The values of FREQ (AWP) derived from the radar-lidar observations at a given altitude increase (decrease) as the averaging period increases from 5 min to 6 hours. Similarly, CF at a given altitude increases as the vertical resolution increases from 90 to 1000 m. The profiles of CF have distinct bimodal vertical distributions with a lower peak between 1 and 2 km and a higher one between 8 and 11 km. The 10-year mean total CF, 46.9%, varies seasonally from a summer minimum of 39.8% to a maximum of 54.6% during the winter. The annual mean CF is 1-2% less than that from previous studies, ~48-49%, because fewer clouds occurred during 2005 and 2006, especially during winter. The differences in single- and multi-layered CFs between this study and an earlier analysis can be explained by the different temporal resolutions used in the two studies where single-layered CFs decrease but multilayered CFs increase from a 5-min resolution to a 1-hr resolution. The vertical distribution of nighttime GOES high-cloud tops agrees well with surface observations, but during daytime, fewer high clouds are retrieved by the GOES analysis than seen from the surface observations. The frequencies of occurrence for both daytime and nighttime GOES low-cloud tops are significantly higher than surface observations, but the cloud fractions are in good agreement.

B Xi↗
NASA NTRSDate not supplied

TPSAS-NF1676L-33433-DND

Reducing aircraft noise is a major objective in the field of computational aeroacoustics. When designing next generation quiet aircraft, it is important to be able to accurately and efficiently predict the acoustic scattering by an aircraft body from a given noise source. Acoustic liners are an effective tool for aircraft noise reduction, and are characterized by a complex valued frequency-dependent impedance. Converted into the time-domain using Fourier transforms, an impedance boundary condition can be used to simulate the acoustic scattering of geometric bodies treated with acoustic liners. This work considers using either an impedance boundary condition or admittance boundary condition to allow acoustic scattering problems to be modeled with geometries consisting of both un-lined and lined surfaces; admittance is defined to be the inverse of impedance. Three different acoustic liner models will be discussed: the Extended Helmholtz Resonator Model, the Three-Parameter Impedance Model, and a Broadband Model. In the Extended Helmholtz Resonator Model and Three-Parameter Impedance Model, the liner impedance is specified at a single frequency; the Broadband Model allows for the investigation of multiple frequencies simultaneously. The impedance and admittance boundary conditions for each model will be derived and coupled with a time-domain boundary integral equation. The scattering solution will be obtained iteratively using spatial and temporal basis functions. Stability will be demonstrated through eigenvalue analysis. Moreover, fast algorithms and high performance computing are considered to both assess and reduce the computational cost of the simulation.

Michelle E Rodio↗
NASA NTRS2001

Validation of TRMM Satellite Rainfall Products Over Oklahoma for a Three Year Period (1998-2000)

This study evaluates the level 2 and level 3 rainfall products from the Tropical Rainfall Measuring Mission gridded distribution of 118 high resolution tipping buckets from the Oklahoma Mesonet. The Tropical Rainfall Measuring Mission, a joint satellite mission between NASA and the National Space Development Agency (NASDA) of Japan, was designed to estimate global precipitation between 40 S and 40 N latitude. The TRMM satellite, consisting of two main precipitation sensors, a passive microwave (TMI) and precipitation radar (PR) sensors, was launched in 1997. Although the great advantage of TRMM has been its ability to sample precipitation globally over the tropical oceans in places where ground sensors do not exist, regional points over land still offer the best opportunity for validating these rain estimates. For this study, the gauge data was gridded at I x I degree resolution between 34 and 36 N and -95 and -100 W. The location of Oklahoma is somewhat unique, in that, it is located near the turning point for the satellite. This study investigates effects of temporal sampling on the satellite measurements and the resulting rainfall bias observed between space and ground based sensors. The first part of the study analyzes the monthly rainfall statistics of the 3AI2 (TMI), the 3A25 (PR) and the 31142 (combined sensors) with the rain gauges. It uses regression techniques and a computation of the probability density function (PDF) and cumulative probability density function (CDF) for each sensor to evaluate the effects of temporal sampling on the satellite products and the sufficiency of using two overpasses a day to estimate rainfall on a monthly scale. In further probing this issue, the study also looked at the direct coincidence of ground and satellite measurements by comparing instantaneous comparisons obtained from the level 2 orbital track data, e.g. 2A12, 2A25. Lastly, the effects of temporal sampling were further studied by sub-sampling the gauge data only at overpass times. This methodology provides a quantitative way of separately inferring the fraction of bias due to temporal sampling and the rainfall algorithm. In addition to showing the salient effects of temporal sampling, the study also revisits the historical problem of correlating point gauge estimates with area estimates, though, the problem is ameliorated by averaging and gridding the data to the area resolution scale of the satellite.

Fisher, Brad↗
DOE OSTI2025

Development of a data-driven neural network model for electron thermal transport in NSTX

A data-driven electron thermal transport neural network (ETT-NN) model, trained on TRANSP interpretative analysis results of National Spherical Torus Experiment (NSTX), was developed to enable faster and more accurate ETT computation for spherical tokamaks (STs). The model incorporates both convolutional NNs and recurrent NNs, allowing it to simultaneously account for the spatial and temporal non-localities and multi-scale features of turbulent transport, which have been considered only in a limited manner in conventional models. The model was validated through interpretative analysis and predictive simulations using Tokamak Reactor Integrated Automated Suite for Simulation and Computation, demonstrating relatively high accuracy. Additionally, parameter scans were performed on test discharges known to exhibit specific turbulent modes, such as microtearing mode, trapped electron mode, kinetic ballooning mode, and electron temperature gradient mode. The scanning results revealed that the ETT-NN model exhibits the same trends as those observed in conventional gyrokinetic simulations or theories, while also capturing the global nature of turbulent transport, indicating that the data-driven model accurately reflects the underlying physical characteristics. Furthermore, due to the dimensionless nature of the model, we can feasibly expand its applicability by incorporating data from other devices and uncovering the characteristics of ETT in STs in the future.

NSTX↗
NASA NTRS1997

Comparison of Several Numerical Methods for Simulation of Compressible Shear Layers

An investigation is conducted on several numerical schemes for use in the computation of two-dimensional, spatially evolving, laminar variable-density compressible shear layers. Schemes with various temporal accuracies and arbitrary spatial accuracy for both inviscid and viscous terms are presented and analyzed. All integration schemes use explicit or compact finite-difference derivative operators. Three classes of schemes are considered: an extension of MacCormack's original second-order temporally accurate method, a new third-order variant of the schemes proposed by Rusanov and by Kutier, Lomax, and Warming (RKLW), and third- and fourth-order Runge-Kutta schemes. In each scheme, stability and formal accuracy are considered for the interior operators on the convection-diffusion equation U(sub t) + aU(sub x) = alpha U(sub xx). Accuracy is also verified on the nonlinear problem, U(sub t) + F(sub x) = 0. Numerical treatments of various orders of accuracy are chosen and evaluated for asymptotic stability. Formally accurate boundary conditions are derived for several sixth- and eighth-order central-difference schemes. Damping of high wave-number data is accomplished with explicit filters of arbitrary order. Several schemes are used to compute variable-density compressible shear layers, where regions of large gradients exist.

Kennedy, Christopher A.↗
DOE OSTI2025

Integrating Ultra-Coarse-Grained Protein Models into Accessible Workflows for Multiscale Molecular Dynamics

To capture protein conformational transitions using molecular dynamics (MD), several simulation resolutions covering different spatial and temporal scales are typically needed. All-atom (AA) simulations provide fine resolution, but are computationally infeasible for large systems over longer durations. Coarse-grained (CG) and ultra-coarse-grained (UCG) models have a lower resolution and computational cost while still being able to conserve essential protein features. Prior work on a Multiscale Machinelearned Modeling Infrastructure (MuMMI) combined both AA and CG simulations to study RAS-RAF protein interactions, leveraging CG models for longer time scales and using AA to investigate unusual conformations in greater detail. However, MuMMI is still resource-intensive, and this study aims to maximize exploration of the protein conformational space while reducing computational cost. In this paper, we build on prior work that integrates UCG models based on heterogeneous elastic network modeling (hENM) into the MuMMI workflow. We demonstrate that UCG models enable accurate sampling of protein conformations, focusing on simulating RAS-RAF protein interactions. Using higher-resolution CG Martini simulation data, we can automatically refine intramolecular interactions in UCG models. We present a scalable Python package that uses fluctuations observed in higher-resolution CG Martini simulations to estimate bond coefficients of the UCG model. We built novel machine learning-based backmapping methods to recover more detailed CG Martini structures from UCG structures, using diffusion models to learn the mapping between scales. Finally, we present UCG-mini-MuMMI, an accessible and less compute-intensive version of MuMMI as a resource for the scientific community. Incorporating UCG models into MD studies is applicable to a broad range of systems and proteins, and our study offers insights into the advantages and limitations of these methods.

Chemical structure↗