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NASA NTRS2023

Unifying Radiative Transfer Models in Computer Graphics and Remote Sensing, Part II: A Differentiable, Polarimetric Forward Model and Validation

The constellation of Earth-observing satellites continuously collects measurements of scattered radiance, which must be transformed into geophysical parameters in order to answer fundamental scientific questions about the Earth. Retrieval of these parameters requires highly flexible, accurate, and fast forward and inverse radiative transfer models. Existing forward models used by the remote sensing community are typically accurate and fast, but sacrifice flexibility by assuming the atmosphere or ocean is composed of plane-parallel layers. Monte Carlo forward models can handle more complex scenarios such as 3D spatial heterogeneity, but are relatively slower. We propose looking to the computer graphics community for inspiration to improve the statistical efficiency of Monte Carlo forward models and explore new approaches to inverse models for remote sensing. In Part 2 of this work, we demonstrate that Monte Carlo forward models in computer graphics are capable of sufficient accuracy for remote sensing by extending Mitsuba 3, a forward and inverse modeling framework recently developed in the computer graphics community, to simulate simple atmosphere-ocean systems and show that our framework is capable of achieving error on par with codes currently used by the remote sensing community on benchmark results.

Radiative transfer↗

NASA NTRSDate not supplied

CFD Simulations of the AEDC H3 Arc-Jet Flow: Mach 3.3 Nozzle, Flow Surveys, Wedge Models

This paper reports computational simulations and analysis of tests in a high enthalpy arc-jet facility at Arnold Engineering Development Center. These tests were conducted using wedge models placed in a free jet downstream of a 4.5-inch diameter contoured Mach 3.3 nozzle in the H3 facility. For calibration of test conditions, one wedge calibration plate instrumented with an array of pressure and coaxial thermocouple heat flux gages, one stagnation pressure probe and two null-point heat flux calorimeters were used. The pitot pressure and null-point probe measurements give experimental surveys of the test flow, providing assessment of the flow uniformity and valuable data for flow characterization. The present analysis comprises computational fluid dynamics simulations of the nonequilibrium flowfield in the facility nozzle, into the test box and over the wedge models, and comparisons with the experimental measurements. Several issues related to testing are considered: test flow characterization, prediction of surface quantities for three wedge models, effects of model shape change and test article recession, and prediction of surface quantities for the test articles with two circular cavities. These simulations take into account non-uniform total enthalpy profiles at the nozzle inlet as well as the expansion waves emanating from the nozzle exit and their effects on the wedge model flowfields.

Arc-jet testing↗

NASA NTRS1994

Particle kinetic simulation of high altitude hypervelocity flight

Rarefied flows about hypersonic vehicles entering the upper atmosphere or through nozzles expanding into a near vacuum may only be simulated accurately with a direct simulation Monte Carlo (DSMC) method. Under this grant, researchers enhanced the models employed in the DSMC method and performed simulations in support of existing NASA projects or missions. DSMC models were developed and validated for simulating rotational, vibrational, and chemical relaxation in high-temperature flows, including effects of quantized anharmonic oscillators and temperature-dependent relaxation rates. State-of-the-art advancements were made in simulating coupled vibration - dissociation - recombination for post-shock flows. Models were also developed to compute vehicle surface temperatures directly in the code rather than requiring isothermal estimates. These codes were instrumental in simulating aerobraking of NASA's Magellan spacecraft during orbital maneuvers to assess heat transfer and aerodynamic properties of the delicate satellite. NASA also depended upon simulations of entry of the Galileo probe into the atmosphere of Jupiter to provide drag and flow field information essential for accurate interpretation of an onboard experiment. Finally, the codes have been used extensively to simulate expanding nozzle flows in low-power thrusters in support of propulsion activities at NASA-Lewis. Detailed comparisons between continuum calculations and DSMC results helped to quantify the limitations of continuum CFD codes in rarefied applications.

Boyd, Iain↗

DOE OSTI2025

Accelerating charge estimation in molecular dynamics simulations using physics-informed neural networks: corrosion applications

Molecular Dynamics (MD) simulations are used to understand the effects of corrosion on metallic materials in salt brine. Reactive force fields in classical MD enable accurate modeling of bond formation and breakage in the aqueous medium and at the metal-electrolyte interface, while also facilitating dynamic partial charge equilibration. However, MD simulations are computationally intensive and unsuitable for modeling the long time scales characteristic of corrosive phenomena. To address this, we develop reduced-order machine learning models that provide accurate and efficient predictions of charge density in corrosive environments. Specifically, we use Long Short-Term Memory (LSTM) networks to forecast charge density evolution based on atomic environments represented by Smooth Overlap of Atomic Positions (SOAP) descriptors. A physics-informed loss function enforces charge neutrality and electronegativity equivalence. The atomic charges predicted by the deep learning model trained on this work were obtained two orders of magnitude faster than those from molecular dynamics (MD) simulations, with an error of less than 3% compared to the MD-obtained charges, even in extrapolative scenarios, while adhering to physical constraints. This demonstrates the excellent accuracy, computational efficiency, and validity of the developed model. Lastly, even though developed for corrosion, these protocols are formulated in a phenomenon-agnostic manner, allowing application to various variable-charge interatomic potentials and related fields.

Atomistic models↗

DOE OSTI2024

Differentiable Multiphysics Codes: A Breakthrough Technology for Simulation and Computing

This document summarizes the findings of a strategic planning exercise commissioned by the Weapons Simulation and Computing, Computational Physics (WSC/CP) program at the Lawrence Livermore National Laboratory (LLNL) in FY24. During the year, the committee met with multiple stakeholder communities to gather input, opinions, suggestions and concerns which have been incorporated throughout this document. The key findings from this exercise are summarized: • The development of multiphysics modelling and simulation (mod/sim) codes and software technologies, their deployment on exascale compute platforms, and their broad adoption across the NNSA is a major success of the Advanced Simulation and Computing (ASC) program and the Exascale Computing Project (ECP). Sustained investment in these core technologies is essential. • Today’s state of the art involves running ensembles of O(100K) simulations to perform uncertainty quantification (UQ) and design studies using multiple statistical methods such as Bayesian optimization to understand sensitivities of our models and explore parameterized design spaces. Even with exascale computing, we are practically limited to O(10) parameters in these studies since the number of simulations required to sample the space scales exponentially with the number of design parameters. • The data from these simulation ensembles is increasingly being used to train machine learned (ML) surrogates (or reduced order models, ROMs) which can then be used for optimization or real time design exploration. However, the trained surrogates are still limited in the number of parameters they can represent due to the sampling limitations previously noted. • Augmenting our suite of integrated multiphysics simulation codes, both current and emerging, with the ability to compute gradients (solution derivatives) of arbitrary simulation outputs with respect to (some or all) simulation inputs would be a breakthrough technology, opening the door to a new era of efficient and automated inverse design based on verified and validated mod/sim capabilities. • This capability, which we refer to as differentiable multiphysics codes (DMCs), would revolutionize both UQ and optimization studies by breaking the curse of dimensionality that presently limits our “gradient-free” ensemble based computing approach. A similar breakthrough occurred in the AI/ML community once the ability to compute gradients of arbitrary loss functions using back-propagation became commonplace. Gradient information from the multiphysics codes can also be used to dramatically improve the efficiency and scale of training of ML/ROM surrogates for rapid assessments. • Achieving this in our suite of codes will be a grand challenge, similar to the amount of effort that was required to transition from CPU to GPU computing. It will require buy-in from the entire WSC/CP program and beyond, including all integrated codes, physics and engineering models, third-party library dependencies and performance portability abstractions. It will also require investment in research and development of numerical methods for computing adjoints of coupled physics across multiple adaptively refined moving meshes and of stochastic (Monte Carlo) and mesh free (SPH) methods. • New software and numerical techniques, largely pioneered by the AI/ML community, make this feasible. Chief among these is automatic differentiation (AD), the ability to employ AD at point-wise locations in a physics calculation (instead of traditional black-box approaches) and the ability to perform “back-propagation in time” (or reverse mode AD) for non-linear partial differential equations (PDEs). Fundamentally, the conclusion of this strategic planning exercise is that the time is right to undertake a large scale effort in WSC, centered on the existing integrated codes, to continue the natural evolution of mod/sim in the age of AI/ML. Instead of attempting to replace mod/sim with purely data driven AI/ML models, we believe the key to success is to integrate AI/ML by building on top of the decades of hard-won knowledge and the verified/validated multiphysics modelling capability that is the hallmark of the ASC program.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2020

BISON High Burnup Structure Modeling Capabilities Validated with a Selection of the Halden IFA-650 Rods

The U.S. Department of Energy (DOE)’s Nuclear Energy Advanced Modeling and Simulation (NEAMS)program aims to develop predictive capabilities using computational methods for the analysis and design of advanced reactor and fuel cycle systems. This program has been supporting the development of BISON, a high-fidelity and high-resolution fuel performance tool at the engineering scale. This document continues analysis and refinement of capabilities added to BISON early this calendar year in regards to the incorporation of capabilities applicable to extended burnups in response to industry interest. Details are provided on high burnup thermal conductivity models, a refitting of the high-burnup structure (HBS) porosity formation model to include additional data, the coupling of the HBS volume fraction model to thermal conductivity and fine fragmentation models, and validation activities. The IFA-650.4 and IFA-650.9 loss of coolant accident (LOCA) analyses are revisited with the latest developments in this report. A new validation case, IFA-650.14 has also been added to the BISON test suite.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

NASA NTRS1997

Modular Manufacturing Simulator: Users Manual

The Modular Manufacturing Simulator (MMS) has been developed for the beginning user of computer simulations. Consequently, the MMS cannot model complex systems that require branching and convergence logic. Once a user becomes more proficient in computer simulation and wants to add more complexity, the user is encouraged to use one of the many available commercial simulation systems. The (MMS) is based on the SSE5 that was developed in the early 1990's by the University of Alabama in Huntsville (UAH). A recent survey by MSFC indicated that the simulator has been a major contributor to the economic impact of the MSFC technology transfer program. Many manufacturers have requested additional features for the SSE5. Consequently, the following features have been added to the MMS that are not available in the SSE5: runs under Windows, print option for both input parameters and output statistics, operator can be fixed at a station or assigned to a group of stations, operator movement based on time limit, part limit, or work-in-process (WIP) limit at next station. The movement options for a moveable operators are: go to station with largest WIP, rabbit chase where operator moves in circular sequence between stations, and push/pull where operator moves back and forth between stations. This user's manual contains the necessary information for installing the MMS on a PC, a description of the various MMS commands, and the solutions to a number of sample problems using the MMS. Also included in the beginning of this report is a brief discussion of technology transfer.

Source record↗

NASA NTRS2024

A Computational Framework for Making Early Design Decisions in Deep Space Habitats

The dynamics of systems of systems often involve complex interactions among the individual systems, making the implications of design choices challenging to predict. Design features in such systems may trigger unexpected behaviors or result in large variations in safety, performance or resilience. To provide a means of simulating such systems for aiding in these decisions, we have developed a prototype tool, the control-oriented dynamic computational modeling tool (CDCM). The CDCM provides rapid simulation capabilities to perform trade studies in systems of systems. The general class of systems of systems that we aim to examine involve multiple hazards, damage, cascading consequences, repair and recovery. We especially focus on systems-of-systems that incorporate a health management system (HMS) that can monitor the state of the habitat and make decisions about actions to take. In this paper we describe the features of the CDCM, the architecture we devised for simulation of systems-of-systems, the unique functionalities of this tool, and we provide a demonstration of the capabilities by performing two illustrative examples. We articulate the use of this tool for making early design decisions and demonstrate its use for trade studies that consider a model of a deep space habitat. We also share some experiences and lessons that may be useful for others seeking to address similar problems.

Amir Behjat↗

NASA NTRS2005

Forecasting of Storm Surge Floods Using ADCIRC and Optimized DEMs

Increasing the accuracy of storm surge flood forecasts is essential for improving preparedness for hurricanes and other severe storms and, in particular, for optimizing evacuation scenarios. An interactive database, developed by WorldWinds, Inc., contains atlases of storm surge flood levels for the Louisiana/Mississippi gulf coast region. These atlases were developed to improve forecasting of flooding along the coastline and estuaries and in adjacent inland areas. Storm surge heights depend on a complex interaction of several factors, including: storm size, central minimum pressure, forward speed of motion, bottom topography near the point of landfall, astronomical tides, and most importantly, maximum wind speed. The information in the atlases was generated in over 100 computational simulations, partly by use of a parallel-processing version of the ADvanced CIRCulation (ADCIRC) model. ADCIRC is a nonlinear computational model of hydrodynamics, developed by the U.S. Army Corps of Engineers and the US Navy, as a family of two- and three-dimensional finite element based codes. It affords a capability for simulating tidal circulation and storm surge propagation over very large computational domains, while simultaneously providing high-resolution output in areas of complex shoreline and bathymetry. The ADCIRC finite-element grid for this project covered the Gulf of Mexico and contiguous basins, extending into the deep Atlantic Ocean with progressively higher resolution approaching the study area. The advantage of using ADCIRC over other storm surge models, such as SLOSH, is that input conditions can include all or part of wind stress, tides, wave stress, and river discharge, which serve to make the model output more accurate.

Valenti, Elizabeth↗

NASA NTRS1974

Four-D global reference atmosphere technical description, part 1

An empirical atmospheric model was developed which generates values for pressure, density, temperature, and winds from surface levels to orbital altitudes. The output parameters consist of components for: (1) latitude, longitude, and altitude dependent monthly and annual means; (2) quasi-biennial oscillations; and (3) random perturbations to simulate partially the variability due to synoptic, diurnal, planetary wave, and gravity wave variations. Quasi-biennial and random variation perturbations are computed from parameters determined from various empirical studies and are added to the monthly mean values. This model has been developed as a computer program called PROFILE which can be used to generate altitude profiles of atmospheric parameters along any simulated trajectory through the atmosphere. The PROFILE program was developed for design applications in the space shuttle program. Other applications of the model are discussed, such as for global circulation and diffusion studies, and for generating profiles for comparison with other atmospheric measurement techniques, (e.g. satellite measured temperature profiles).

Justus, C. G.↗

NASA NTRS2006

Forecasting of Storm-Surge Floods Using ADCIRC and Optimized DEMs

Increasing the accuracy of storm-surge flood forecasts is essential for improving preparedness for hurricanes and other severe storms and, in particular, for optimizing evacuation scenarios. An interactive database, developed by WorldWinds, Inc., contains atlases of storm-surge flood levels for the Louisiana/Mississippi gulf coast region. These atlases were developed to improve forecasting of flooding along the coastline and estuaries and in adjacent inland areas. Storm-surge heights depend on a complex interaction of several factors, including: storm size, central minimum pressure, forward speed of motion, bottom topography near the point of landfall, astronomical tides, and, most importantly, maximum wind speed. The information in the atlases was generated in over 100 computational simulations, partly by use of a parallel-processing version of the ADvanced CIRCulation (ADCIRC) model. ADCIRC is a nonlinear computational model of hydrodynamics, developed by the U.S. Army Corps of Engineers and the US Navy, as a family of two- and three-dimensional finite-element-based codes. It affords a capability for simulating tidal circulation and storm-surge propagation over very large computational domains, while simultaneously providing high-resolution output in areas of complex shoreline and bathymetry. The ADCIRC finite-element grid for this project covered the Gulf of Mexico and contiguous basins, extending into the deep Atlantic Ocean with progressively higher resolution approaching the study area. The advantage of using ADCIRC over other storm-surge models, such as SLOSH, is that input conditions can include all or part of wind stress, tides, wave stress, and river discharge, which serve to make the model output more accurate. To keep the computational load manageable, this work was conducted using only the wind stress, calculated by using historical data from Hurricane Camille, as the input condition for the model. Hurricane storm-surge simulations were performed on an eight-node Linux computer cluster. Each node contained dual 2-GHz processors, 2GB of memory, and a 40GB hard drive. The digital elevation model (DEM) for this region was specified using a combination of Navy data (over water), NOAA data (for the coastline), and optimized Interferometric Synthetic Aperture Radar data (over land). This high-resolution topographical data of the Mississippi coastal region provided the ADCIRC model with improved input with which to calculate improved storm-surge forecasts.

Valenti, Elizabeth↗

DOE OSTI2022

Development and Validation of Resistance-Capacitance Model for Phase Change Material Embedded in Porous Media

A simple and effective way to enhance PCM thermal conductivity is by embedding porous materials with high thermal conductivities. In this work, CFD was used to evaluate the melting of PCM embedded in metal foam supplied with constant heat flux. Good agreement between experimental and numerical results has been found with a mean PCM local temperature deviation of 1.62K and 2.97K in two locations. The CFD simulation time was 56 hours for 6.5 hours of flow time. A computationally efficient resistance capacitance-based model (RCM) was developed to improve simulation speed. The proposed RCM exhibited mean local temperature deviations of 1.86K and 2.96K when compared against the experimental data for two thermocouple positions, however, it was approximately 2.5x10 5 times faster than CFD. The charging time deviation was less than 1% compared to CFD, and no significant change in thermal energy stored was observed since the temperature differences were small enough to result in insignificant sensible heat deviation. A simulation cost-effectiveness index (CEI) considering accuracy and computational affordability was introduced; the CEI of the RCM solver is 10 3 times better compared to CFD for the prediction of local PCM temperature.

25 ENERGY STORAGE↗

DOE OSTI2022

Modeling Analog Tile-Based Accelerators Using SST

Analog computing has been widely proposed to improve the energy efficiency of multiple important workloads including neural network operations, and other linear algebra kernels. To properly evaluate analog computing and explore more complex workloads such as systems consisting of multiple analog data paths, system level simulations are required. Moreover, prior work on system architectures for analog computing often rely on custom simulators creating signficant additional design effort and complicating comparisons between different systems. To remedy these issues, this report describes the design and implementation of a flexible tile-based analog accelerator element for the Structural Simulation Toolkit (SST). The element focuses on heavily on the tile controller—an often neglected aspect of prior work—that is sufficiently versatile to simulate a wide range of different tile operations including neural network layers, signal processing kernels, and generic linear algebra operations without major constraints. The tile model also interoperates with existing SST memory and network models to reduce the overall development load and enable future simulation of heterogeneous systems with both conventional digital logic and analog compute tiles. Finally, both the tile and array models are designed to easily support future extensions as new analog operations and applications that can benefit from analog computing are developed.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1998

The detection of clouds, aerosols and marine atmospheric boundary layer characteristics from simulated GLAS data

Scheduled for launch in 2001 as part of NASA's Earth Observing System (EOS), the Geoscience Laser Altimeter System (GLAS) will provide continuous laser sounding of the earth's atmosphere from space for the first time. From its polar orbit about 600 km above the surface, GLAS will employ a 40 Hz solid state laser operating at 1064 nm to measure topography to an accuracy of 10 cm. Simultaneously, the atmospheric channels (1064 and 532 nm) of GLAS will provide profiles of atmospheric backscatter from 40 km to the ground with 75 meter vertical resolution (Spinhirne and Palm, 1996). These measurements will give scientists an unprecedented global data set on the vertical structure of clouds and aerosols which will greatly aid research efforts aimed at understanding their effects on climate and their role in climate change (Hartman, 1994). To better understand and predict the performance of the GLAS atmospheric channels, a computer model was developed to simulate the type of signal that the instrument would likely produce. The model uses aircraft lidar data and provides realistic simulated GLAS data sets over large areas spanning a wide range of atmospheric conditions. These simulated GLAS datasets are invaluable for designing and testing algorithms for the retrieval of parameters such as cloud and aerosol layer height, optical depth and extinction cross section. This work is currently proceeding and in this paper we will present results of the cloud and aerosol detection algorithm with emphasis on the detection of Marine Atmospheric Boundary Layer (MABL) aerosol. In addition, we use a recently developed technique to ascertain the feasability of estimating MABL moisture and temperature structure from spaceborne systems such as GLAS.

Palm, Stephen P.↗

DOE OSTI2026

Computationally inexpensive part-scale thermal history of additive friction-stir deposition

This study presents an analytical model for steady-state power generation and tool heat loss in additive friction-stir deposition (AFSD), developed to enable part-scale thermal simulation while remaining computationally inexpensive. The model predicts total generated power, yielding 3.7–4.7 kW across deposition temperature setpoints of 400–460 °C for the deposition of AA6061 with a Be-Cu tool. This corresponds to 90–95% of the reported spindle power. Tool heat loss is experimentally determined by calibrating a steady-state energy balance between the generated power, the substrate-deposition thermal gradient, and a temperature dependent tool heat loss term: q tool (T) = a + b (T - 400°C) with a = 2.7 x 10 6 Wm -2 and b = 9.5 x 10 3 Wm -2 K -1 . The calibration indicates that about 69% of the generated heat is conducted into the tool for this configuration, which is much higher than previously reported. The calibrated heat-source is implemented in finite element software (Adamantine) to simulate the transient thermal history of a 100 cm 3 representative build in 8 min on a standard desktop (at 0.635 mm build-height resolution). For the first three layers, the substrate temperatures between simulation and experiment are within 10% mean absolute percentage error. Sensitivity analysis indicates that uncertainties in average deposition temperature and deformation localization (stir-zone geometry, depth, and spatial dependance of strain-rate and flow stress) dominate model variance, motivating additional experimental verification.

Additive Friction-Stir Deposition↗

DOE OSTI2021

Deterioration of concrete due to ASR: Experiments and multiscale modeling

The process of ASR (Alkali-Silica Reaction) induced expansion and damage in pavement concrete specimens is investigated using laboratory experiments and computational modeling. In the experimental program, the concrete specimens are subject to CS-CPT (climate simulation concrete prism test) to obtain ASR induced expansion with and without external supply of alkali. The dissolution rates of the granodiorite used in the concrete mix and the gel formation rates are determined under concrete-like conditions (pH 13.8, with/without Ca(OH){sub 2} and NaCl) at different temperatures. A micromechanics based computational model with aggregate-scale diffusion and reaction kinetics coupled to an Eigenstrain based micromechanics damage model is developed for the simulation of ASR induced expansion and damage. Data from the experimental program are used to calibrate and validate the computational model. Model predictions show that for the given concrete mixture, ASR induced expansion in the specimen exposed to water is predominantly governed by microcracking in the aggregate, while the expansion in the specimen subjected to external alkali supply is governed by microcracking in both the aggregates and the cement paste.

36 MATERIALS SCIENCE↗

DOE OSTI2018

System-level risk assessment of carbon sequestration into a naturally fractured aquifer at Kevin Dome, Montana

As actual CO2 injection is unlikely to take place at Kevin Dome, Montana, the Big Sky Carbon Sequestration Partnership has turned to maximizing the value of existing data acquired at the site. We present the risk assessment work done using the National Risk Assessment Partnership (NRAP) to Kevin Dome, Montana. Geologic CO2 sequestration in saline aquifers poses certain risks including CO2/brine leakage through wells or non-sealing faults into ground water or land surface. These risks are difficult to quantify due to data availability and uncertainty. One solution is running large numbers of numerical simulations on the primary CO2 injection reservoir, shallow reservoirs/aquifers, faults, and wells to assess leakage risks and uncertainties. However, a full-physics simulation is usually too computationally expensive. NRAP integrated assessment model (NRAP-IAM) uses reduced order models (ROMs) developed from numerical reservoir simulations of a primary CO2 injection reservoir to address this issue. A powerful stochastic framework allows NRAP-IAM to explore complex interactions among many uncertain variables and evaluate the likely performance of potential sequestration sites. In this study, we investigate the sensitivity of a variety of uncertain parameters to CO2/brine leakage through (1) legacy wellbore and (2) fault pathways. We found major uncertain parameters to which the potential CO2 leakage through legacy wellbore is sensitive including values of fracture permeability, end-point CO2 relative permeability, capillary pressure, and permeability of confining rocks. CO2 and brine leakage through fault pathways is sensitive to fracture permeability, length of the faults, and fault displacement.

Nguyen, Minh↗

NASA NTRS1973

User's instructions for the cardiovascular Walters model

The model is a combined, steady-state cardiovascular and thermal model. It was originally developed for interactive use, but was converted to batch mode simulation for the Sigma 3 computer. The model has the purpose to compute steady-state circulatory and thermal variables in response to exercise work loads and environmental factors. During a computer simulation run, several selected variables are printed at each time step. End conditions are also printed at the completion of the run.

Croston, R. C.↗