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DOE OSTI2018

Machine Learning–Based Reduce Order Crystal Plasticity Modeling for ICME Applications

Abstract Crystal plasticity simulation is a widely used technique for studying the deformation processing of polycrystalline materials. However, inclusion of crystal plasticity simulation into design paradigms such as integrated computational materials engineering (ICME) is hindered by the computational cost of large-scale simulations. In this work, we present a machine learning (ML) framework using the material information platform, Open Citrination, to develop and calibrate a reduced order crystal plasticity model for face-centered cubic (FCC) polycrystalline materials, which can be both rapidly exercised and easily inverted. The reduced order model takes crystallographic texture, constitutive model parameters, and loading condition as inputs and returns the stress-strain curve and final texture. The model can also be inverted and take a stress-strain curve, loading condition, and final texture as inputs and return the initial texture and constitutive model parameters as outputs. Principal component analysis (PCA) is used to develop an efficient description of the crystallographic texture. A viscoplastic self-consistent (VPSC) crystal plasticity solver is used to create the training data by modeling the stress-strain behavior and evolution of texture during deformation processing.

Yuan, Mengfei↗

DOE OSTI2021

Deferred Payment Loans for Energy Efficiency: Case Study of a Low- and Moderate-Income Home Improvement Financing Model and Potential Application to Energy Efficiency Projects

Energy efficiency can provide important benefits for low- and moderate-income households such as lower utility bills and healthier, more comfortable homes, but the upfront costs of efficiency improvements are often a barrier. Extending financing to these households can help overcome this barrier but presents its own challenges, including the financial burden of monthly payments and the risk of incurring the repercussions of nonpayment. The deferred payment loan model can give low- and moderate-income households access to energy efficiency without the financial burden of monthly payments while mitigating the risk of nonpayment. From a program sponsor perspective, when grant funds are limited or unavailable, the model provides certain advantages of both grants and financing. Like a grant, target recipients have minimal risk, but like a loan, funds can serve multiple participants since the funding can be revolved. Organizations in several parts of the country have employed the model to provide safe, healthy homes by paying for home repair and home improvement. This case study provides a detailed overview of the deferred payment loan program for home improvements known as the Home Repair Program run by the Opportunity Council, a Community Action Agency (CAA) serving three counties in Washington State. This case study also considers two other CAA-administered deferred payment loan programs – one in Wisconsin and another in Michigan.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

NASA NTRS2018

Creating a Voyager Thermal Model 39 Years Into the Flight Mission, Along with Model Correlation and Application

After 39 years of continuous operation in space, the output of the Voyager 1 & 2 spacecraft RTG power systems has decreased to the point where managing the power margin and maintaining thermal control has become increasingly difficult. As the total power dissipation in the bus has decreased, propellant line temperatures and margin above minimum AFTs have decreased, creating risk of the hydrazine freezing (at 1.6°C). This is further complicated by the lack of existing thermal models that can be used to assess propellant tank and line temperatures. In 2014, an effort was begun to create a Voyager spacecraft thermal model for that purpose.A steady-state Thermal Desktop model has been created from scratch over the past two years. The initial thermal model development was started by Applied Sciences Laboratory (ASL) under contract to JPL. The effort relied primarily on archived manufacturing drawings, limited documentation, interviews of senior engineers who worked on the Voyager design and implementation, and the experience of the Voyager Flight Operations team.Data from the Voyager System Thermal Vacuum tests is no longer available, making it necessary to correlate the model to more recent flight data and small in-flight tests. Correlation was achieved to within ±5°C for a hot case and a cold case (both data sets from 2014). However, the flight system has very few temperature sensors directly on propellant lines. So the task remains to determine how best to use the model, in conjunction with flight data, to make sure the Voyagers can continue to fly successfully. How does one go about creating a thermal model for a spacecraft that is already launched, has limited existing mechanical description files, no thermal model in order to do a maneuver that was never planned when the spacecraft was designed?

Ledeboer, William C.↗

NASA NTRS2018

Creating a Voyager Thermal Model 39 Years Into the Flight Mission, Along With Model Correlation and Application

After 39 years of continuous operation in space, the output of the Voyager 1 & 2 spacecraft Radioisotope Thermoelectric Generator (RTG) power systems has decreased to the point where managing the power margin and maintaining thermal control has become increasingly difficult. As the total power dissipation in the bus has decreased, propellant line temperatures and margin above minimum Allowable Flight Temperature (AFT) have decreased, creating risk of the hydrazine freezing (at 1.6°C). This is further complicated by the lack of existing thermal models that can be used to assess propellant tank and line temperatures. In 2014, an effort was begun to create a Voyager spacecraft thermal model for that purpose. A steady-state Thermal Desktop model has been created from scratch over the past two years. Applied Sciences Laboratory (ASL) started the initial thermal model development under contract to Jet Propulsion Laboratory (JPL). The effort relied primarily on archived manufacturing drawings, limited documentation, interviews of senior engineers who worked on the Voyager design and implementation, and the experience of the Voyager Flight Operations team. Data from the Voyager System Thermal Vacuum (STV) tests is no longer available, making it necessary to correlate the model to more recent flight data and small in-flight tests. Correlation was achieved to within ±5°C for a hot case and a cold case (both data sets from 2014). However, the flight system has very few temperature sensors directly on propellant lines. Therefore, the task remains to determine how best to use the model, in conjunction with flight data, to make sure the Voyagers can continue to fly successfully.

Ledeboer, William C.↗

DOE OSTI2021

Demand Shocks and Supply Chain Resilience: An Agent Based Modelling Approach and Application to the Potato Supply Chain

The food supply chain has experienced major disruptions from both demand and supply sides during the COVID-19 pandemic. While some consequences such as food waste are directly caused by the disruption due to supply chain inefficiency, others are indirectly caused by a change in consumer’s preferences. As a result, evaluating food supply chain resilience is a difficult task. With an attempt to understand impacts of demand on the food supply chain, we developed an agent-based model based on the case of Idaho’s potato supply chain. Results showed that not only the magnitude but also the timing of the demand shock will have different impacts on various stakeholders of the supply chain. Our contribution to the literature is twofold. First, the model helps explain why food waste and shortages may occur with dramatic shifts in consumer demand. Second, this paper provides a new angle on evaluating the various mitigation strategies and policy responses to disruptions beyond COVID-19.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

NASA NTRS1981

Development of a comprehensive analysis for rotorcraft. II - Aircraft model, solution procedure and applications

The development of a comprehensive analytical model of rotorcraft aerodynamics and dynamics is described. Particular emphasis is given to describing the reasons behind the choices and decisions involved in constructing the model. The analysis is designed to calculate rotor performance, loads and noise; helicopter vibration and gust response; flight dynamics and handling qualities; and system aeroelastic stability. It is intended for use in the design, testing and evaluation of a wide class of rotors and rotorcraft and to be the basis for further development of rotary wing theories. The general characteristics of the geometric, structural, inertial and aerodynamic models used for the rotorcraft components are described, including the assumptions introduced by the chosen models and the resulting capabilities and limitations. Finally, some examples from recent applications of the analysis are given.

Johnson, W.↗

DOE OSTI2020

Nuclear Reaction Data Evaluations for Nuclear Applications Physics and modeling [Slides]

This presentation provides an evaluation workflow scheme for the project. It also discusses nuclear data libraries, including an overview of worldwide nuclear data libraries and current funding agencies. The presentation also discusses the theoretical framework commonly used in the evaluated work, including the R-matrix theory (≈ up to a few keVs for heavy nuclei) as well as pre-equilibrium (PE) and Hauser-Feshbach (HF) theory (⪆1 MeV for medium/heavy nuclei). Inclusion of experimental effects are also discussed. Examples of evaluated work, including theory, experiments, and applications are discussed, specifically n+ 28,29,30 Si evaluation (direct capture component), n+ 53 Cr evaluation (strong multiple scattering effects), n+ 239 Pu(n,γf) reaction (fluctuations in neutron multiplicities), and α+ 17,18 O evaluations (emerging neutron spectra).

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

NASA NTRS2017

Suomi NPP VIIRS Solar Diffuser Screen Transmittance Model and Its Applications

The visible infrared imaging radiometer suite on the Suomi National Polar-orbiting Partnership satellite calibrates its reflective solar bands through observations of a sunlit solar diffuser (SD) panel. Sunlight passes through a perforated plate, referred to as the SD screen, before reaching the SD. It is critical to know whether the SD screen transmittance measured prelaunch is accurate. Several factors such as misalignments of the SD panel and the measurement apparatus could lead to errors in the measured transmittance and thus adversely impact on-orbit calibration quality through the SD. We develop a mathematical model to describe the transmittance as a function of the angles that incident light makes with the SD screen, and apply the model to fit the prelaunch measured transmittance. The results reveal that the model does not reproduce the measured transmittance unless the size of the apertures in the SD screen is quite different from the design value. We attribute the difference to the orientation alignment errors for the SD panel and the measurement apparatus. We model the alignment errors and apply our transmittance model to fit the prelaunch transmittance to retrieve the "true" transmittance. To use this model correctly, we also examine the finite source size effect on the transmittance. Furthermore, we compare the product of the retrieved "true" transmittance and the prelaunch SD bidirectional reflectance distribution function (BRDF) value to the value derived from on-orbit data to determine whether the prelaunch SD BRDF value is relatively accurate. The model is significant in that it can evaluate whether the SD screen transmittance measured prelaunch is accurate and help retrieve the true transmittance from the transmittance with measurement errors, consequently resulting in a more accurate sensor data product by the same amount.

sensors↗

NASA NTRS2014

Temporal Precedence Checking for Switched Models and its Application to a Parallel Landing Protocol

This paper presents an algorithm for checking temporal precedence properties of nonlinear switched systems. This class of properties subsume bounded safety and capture requirements about visiting a sequence of predicates within given time intervals. The algorithm handles nonlinear predicates that arise from dynamics-based predictions used in alerting protocols for state-of-the-art transportation systems. It is sound and complete for nonlinear switch systems that robustly satisfy the given property. The algorithm is implemented in the Compare Execute Check Engine (C2E2) using validated simulations. As a case study, a simplified model of an alerting system for closely spaced parallel runways is considered. The proposed approach is applied to this model to check safety properties of the alerting logic for different operating conditions such as initial velocities, bank angles, aircraft longitudinal separation, and runway separation.

Duggirala, Parasara Sridhar↗

DOE OSTI2026

ELM‐MOSART‐DOC: A Large‐Scale Riverine Dissolved Organic Carbon Model and Its Application Over the United States

Riverine dissolved organic carbon (DOC), primarily sourced from soil organic carbon (SOC), plays a crucial role in regional and global carbon cycles. However, the complexities of the underlying mechanisms and limited observations present significant challenges for predictive understanding of DOC at regional or larger scales. Recently, we developed a machine learning‐based (ML) map of DOC transformation rates, bridging the gap between SOC and DOC leaching flux and simplifying terrestrial DOC representation. Building on this advancement, we introduce ELM‐MOSART‐DOC, a DOC module integrated into the riverine component of the Energy Exascale Earth System Model (E3SM)—the Model for Scale Adaptive River Transport (MOSART). ELM‐MOSART‐DOC simulates DOC transport and transformation across both headwater streams and river networks, including those managed. Model validation demonstrates the ability of ELM‐MOSART‐DOC to accurately capture long‐term average DOC concentrations, with Kling‐Gupta Efficiency (KGE) scores of 0.58 and 0.76 at large and local stations, respectively. We further assess the impact of reservoirs through different simulation schemes, revealing that reservoirs significantly alter DOC fluxes by regulating streamflow patterns and promoting DOC mineralization. Model simulations indicate that reservoirs reduce total DOC flux from the Mississippi River into the ocean by 7.5%, with the long‐term average annual export decreasing from 3.34 to 3.14 teragrams (Tg) per year. ELM‐MOSART‐DOC integrates process‐based modeling with ML parameterization to enhance the predictive understanding of riverine biogeochemical processes. This approach reduces uncertainties in modeling regional and global carbon cycle ESMs and provides new insights into carbon cycling and its implications for global environmental change.

Li, Lingbo [Univ. of Houston, TX (United States); ↗

DOE OSTI2022

First Principles Determination of the Potential-of-Zero-Charge in an Alumina-Coated Aluminum/Water Interface Model for Corrosion Applications

The surfaces of most metals immersed in aqueous electrolytes have a several-nanometer-thick oxide/hydroxide surface layer. This gives rise to the existence of both metal|oxide and oxide|liquid electrotlyte interfaces, and makes it challenging to correlate atomic length-scale structures with electrochemical properties such the potential-of-zero-charge (PZC). The PZC has been shown to be correlated the onset potential for pitting corrosion. Here, we conduct large-scale Density Functional Theory and ab initio molecular dynamics to calculate the PZC of a Al(111)| γ -Al 2 O 3 (110)| water double-interface model within the context of aluminum corrosion. By partitioning the multiple interfaces involved into binary components with additive contributions to the overall work function and voltage, we predict the PZC to be -1.53 V vs SHE for this model. Furthermore, we calculate the orbital energy levels of defects like oxygen vacancies in the oxide, which are critical parameters in theories associated with pitting corrosion. We predict that the Fermi level at the PZC lies above the impurity defect levels of the oxygen vacancies, which are therefore uncharged at the PZC. From the PZC estimate, we predict the voltage needed to create oxygen vacancies with net positive charges within a flatband approximation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1973

An investigation to improve the Menhaden fishery prediction and detection model through the application of ERTS-A data

The author has identified the following significant results. Linear regression of secchi disc visibility against number of sets yielded significant results in a number of instances. The variability seen in the slope of the regression lines is due to the nonuniformity of sample size. The longer the period sampled, the larger the total number of attempts. Further, there is no reason to expect either the influence of transparency or of other variables to remain constant throughout the season. However, the fact that the data for the entire season, variable as it is, was significant at the 5% level, suggests its potential utility for predictive modeling. Thus, this regression equation will be considered representative and will be utilized for the first numerical model. Secchi disc visibility was also regressed against number of sets for the three day period September 27-September 29, 1972 to determine if surface truth data supported the intense relationship between ERTS-1 identified turbidity and fishing effort previously discussed. A very negative correlation was found. These relationship lend additional credence to the hypothesis that ERTS imagery, when utilized as a source of visibility (turbidity) data, may be useful as a predictive tool.

Maughan, P. M.↗

NASA NTRS1989

The potential application of the blackboard model of problem solving to multidisciplinary design

The potential application of the blackboard model of problem solving to multidisciplinary design is discussed. Multidisciplinary design problems are complex, poorly structured, and lack a predetermined decision path from the initial starting point to the final solution. The final solution is achieved using data from different engineering disciplines. Ideally, for the final solution to be the optimum solution, there must be a significant amount of communication among the different disciplines plus intradisciplinary and interdisciplinary optimization. In reality, this is not what happens in today's sequential approach to multidisciplinary design. Therefore it is highly unlikely that the final solution is the true optimum solution from an interdisciplinary optimization standpoint. A multilevel decomposition approach is suggested as a technique to overcome the problems associated with the sequential approach, but no tool currently exists with which to fully implement this technique. A system based on the blackboard model of problem solving appears to be an ideal tool for implementing this technique because it offers an incremental problem solving approach that requires no a priori determined reasoning path. Thus it has the potential of finding a more optimum solution for the multidisciplinary design problems found in today's aerospace industries.

Rogers, James L.↗

NASA NTRS1980

Simple turbulence models and their application to boundary layer separation

Measurements in the boundary layer and wake of a stalled airfoil are presented in two coordinate systems, one aligned with the airfoil chord, the other being conventional boundary layer coordinates. The NACA 4412 airfoil is studied at a single angle of attack corresponding to maximum lift, the Reynolds number based on chord being 1.5 x 10 to the 6th power. Turbulent boundary layer separation occurred at the 85 percent chord position. The two-dimensionality of the flow was documented and the momentum integral equation studied to illustrate the importance of turbulence contributions as separation is approached. The assumptions of simple eddy-viscosity and mixing-length turbulence models are checked directly against experiment. Curvature effects are found to be important as separation is approached.

Wadcock, A. J.↗

DOE OSTI2019

Theory and Applications of Macroscale Models in Porous Media

Systems dominated by heterogeneity over a multiplicity of scales, like porous media, still challenge our modeling efforts. The presence of disparate length- and time-scales that control dynamical processes in porous media hinders not only models predictive capabilities, but also their computational efficiency. Macrosopic models, i.e., averaged representations of pore-scale processes, are computationally efficient alternatives to microscale models in the study of transport phenomena in porous media at the system, field or device scale (i.e., at a scale much larger than a characteristic pore size). We present an overview of common upscaling methods used to formally derive macroscale equations from pore-scale (mass, momentum and energy) conservation laws. This review includes the volume averaging method, mixture theory, thermodynamically constrained averaging, homogenization, and renormalization group techniques. We apply these methods to a number of specific problems ranging from food processing to human bronchial system, and from diffusion to multiphase flow, to demonstrate the methods generality and flexibility in handling different applications. The primary intent of such an overview is not to provide a thorough review of all currently available upscaling techniques, nor a complete mathematical treatment of the ones presented, but rather a primer on some of the tools available for upscaling, the basic principles they are based upon, and their specific advantages and drawbacks, so to guide the reader in the choice of the most appropriate method for particular applications and of the most relevant technical literature.

42 ENGINEERING↗

NASA NTRS2004

Improved Nuclear Reactor and Shield Mass Model for Space Applications

New technologies are being developed to explore the distant reaches of the solar system. Beyond Mars, solar energy is inadequate to power advanced scientific instruments. One technology that can meet the energy requirements is the space nuclear reactor. The nuclear reactor is used as a heat source for which a heat-to-electricity conversion system is needed. Examples of such conversion systems are the Brayton, Rankine, and Stirling cycles. Since launch cost is proportional to the amount of mass to lift, mass is always a concern in designing spacecraft. Estimations of system masses are an important part in determining the feasibility of a design. I worked under Michael Barrett in the Thermal Energy Conversion Branch of the Power & Electric Propulsion Division. An in-house Closed Cycle Engine Program (CCEP) is used for the design and performance analysis of closed-Brayton-cycle energy conversion systems for space applications. This program also calculates the system mass including the heat source. CCEP uses the subroutine RSMASS, which has been updated to RSMASS-D, to estimate the mass of the reactor. RSMASS was developed in 1986 at Sandia National Laboratories to quickly estimate the mass of multi-megawatt nuclear reactors for space applications. In response to an emphasis for lower power reactors, RSMASS-D was developed in 1997 and is based off of the SP-100 liquid metal cooled reactor. The subroutine calculates the mass of reactor components such as the safety systems, instrumentation and control, radiation shield, structure, reflector, and core. The major improvements in RSMASS-D are that it uses higher fidelity calculations, is easier to use, and automatically optimizes the systems mass. RSMASS-D is accurate within 15% of actual data while RSMASS is only accurate within 50%. My goal this summer was to learn FORTRAN 77 programming language and update the CCEP program with the RSMASS-D model.

Robb, Kevin↗

DOE OSTI2024

Slitless spectrophotometry with forward modelling: Principles and application to measuring atmospheric transmission

Context.In the next decade, many optical surveys will aim to answer the question of the nature of dark energy by measuring its equation-of-state parameter at the per mill level. This requires trusting the photometric calibration of the survey with a precision never reached so far on many sources of systematic uncertainties. The measurement of the on-site atmospheric transmission for each exposure, or for each season or for the full survey on average, can help reach the per mill precision for the magnitudes. Aims.This work aims at proving the ability to use slitless spectroscopy for standard-star spectrophotometry and its use to monitor on-site atmospheric transmission as needed, for example, by theVera C. RubinObservatory Legacy Survey of Space and Time supernova cosmology program. We fully deal with the case of a disperser in the filter wheel, which is the configuration chosen in theRubinAuxiliary Telescope. Methods.The theoretical basis of slitless spectrophotometry is at the heart of our forward-model approach to extract spectroscopic information from slitless data. We developed a publicly available software calledSpectractor, which implements each ingredient of the model and finally performs a fit of a spectrogram model directly on image data to obtain the spectrum. Results.We show through simulations that our model allows us to understand the structure of spectrophotometric exposures. We also demonstrate its use on real data by solving specific issues and illustrating that our procedure allows the improvement of the model describing the data. Finally, we discuss how this approach can be used to directly extract atmospheric transmission parameters from the data and thus provide the base for on-site atmosphere monitoring. We show the efficiency of the procedure in simulations and test it on the limited available data set.

Astronomy & Astrophysics↗

NASA NTRS2010

Assessment of Hybrid RANS/LES Turbulence Models for Aeroacoustics Applications

Predicting the noise from aircraft with exposed landing gear remains a challenging problem for the aeroacoustics community. Although computational fluid dynamics (CFD) has shown promise as a technique that could produce high-fidelity flow solutions, generating grids that can resolve the pertinent physics around complex configurations can be very challenging. Structured grids are often impractical for such configurations. Unstructured grids offer a path forward for simulating complex configurations. However, few unstructured grid codes have been thoroughly tested for unsteady flow problems in the manner needed for aeroacoustic prediction. A widely used unstructured grid code, FUN3D, is examined for resolving the near field in unsteady flow problems. Although the ultimate goal is to compute the flow around complex geometries such as the landing gear, simpler problems that include some of the relevant physics, and are easily amenable to the structured grid approaches are used for testing the unstructured grid approach. The test cases chosen for this study correspond to the experimental work on single and tandem cylinders conducted in the Basic Aerodynamic Research Tunnel (BART) and the Quiet Flow Facility (QFF) at NASA Langley Research Center. These configurations offer an excellent opportunity to assess the performance of hybrid RANS/LES turbulence models that transition from RANS in unresolved regions near solid bodies to LES in the outer flow field. Several of these models have been implemented and tested in both structured and unstructured grid codes to evaluate their dependence on the solver and mesh type. Comparison of FUN3D solutions with experimental data and numerical solutions from a structured grid flow solver are found to be encouraging.

Vatsa, Veer N.↗