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DOE OSTI2020

Small Angle Scattering Data Analysis Assisted by Machine Learning Methods

Small angle scattering (SAS) is a widely used technique for characterizing structures of wide ranges of materials. For such wide ranges of applications of SAS, there exist a large number of ways to model the scattering data. While such analysis models are often available from various suites of SAS data analysis software packages, selecting the right model to start with poses a big challenge for beginners to SAS data analysis. Here, we present machine learning (ML) methods that can assist users by suggesting scattering models for data analysis. A series of one-dimensional scattering curves have been generated by using different models to train the algorithms. The performance of the ML method is studied for various types of ML algorithms, resolution of the dataset, and the number of the dataset. The degree of similarities among selected scattering models is presented in terms of the confusion matrix. The scattering model suggestions with prediction scores provide a list of scattering models that are likely to succeed. Therefore, if implemented with extensive libraries of scattering models, this method can speed up the data analysis workflow by reducing search spaces for appropriate scattering models.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

NASA NTRS2018

Autonomous Coordinated Airspace Services for Terminal and Enroute Operations with Wind Errors

As novel uses of the airspace continue to multiply, there is increasing demand for access to high-density terminal areas around major airports. Since the predicted demand for urban-air-mobility and urban-package-delivery is very high, and the interactions between these different types of aircraft and missions will be extremely complex, increasingly autonomous systems will be required to manage safety and efficiency. This paper presents the current status of an autonomous safety system designed to ensure safe and efficient trajectories for aircraft in terminal airspace, the Terminal Advanced Airspace Concept. Previous papers have demonstrated the efficacy of this algorithm for handling commercial arrivals into a complex metroplex when there is no uncertainty present. This study extends that work to demonstrate the performance of the algorithm under high levels of uncertainty.

terminal operations↗

NASA NTRS2018

Autonomous Coordinated Airspace Services for Terminal and Enroute Operations with Wind Errors

terminal operations↗

DOE OSTI2018

Electrons to Reactors Multiscale Modeling: Catalytic CO Oxidation over RuO 2

First-principles kinetic Monte Carlo (1p-kMC) simulations for CO oxidation on two RuO 2 facets, RuO 2 (110) and RuO 2 (111), were coupled to the computational fluid dynamics (CFD) simulations package MFIX, and reactor-scale simulations were then performed. 1p-kMC coupled with CFD has recently been shown as a feasible method for translating molecular scale mechanistic knowledge to the reactor scale, enabling comparisons to in situ and online experimental measurements. Only a few studies with such coupling have been published. This work incorporates multiple catalytic surface facets into the scale-coupled simulation, and three possibilities were investigated: the two possibilities of each facet individually being the dominant phase in the reactor, and also the possibility that both facets were present on the catalyst particles in the ratio predicted by an ab initio thermodynamics-based Wulff construction. When lateral interactions between adsorbates were included in the 1p-kMC simulations, the two surfaces, RuO 2 (110) and RuO 2 (111), were found to be of similar order-of-magnitude in activity for the pressure range of 1 × 10 –4 bar to 1 bar, with the RuO 2 (110) surface-termination showing more simulated activity than the RuO 2 (111) surface-termination. Coupling between the 1p-kMC and CFD was achieved with a lookup table generated by the error-based modified Shepard interpolation scheme. Isothermal reactor scale simulations were performed and compared to two separate experimental studies, conducted with reactant partial pressures of ≤0.1 bar. Simulations without an isothermality restriction were also conducted and showed that the simulated temperature gradient across the catalytic reactor bed is <0.5 K, which validated the use of the isothermality restriction for investigating the reactor-scale phenomenological temperature dependences. The approach with the Wulff construction based reactor simulations reproduced a trend similar to one experimental data set relatively well, with the (110) surface being more active at higher temperaures; in contrast, for the other experimental data set, our reactor simulations achieve surprisingly and perhaps fortuitously good agreement with the activity and phenomenological pressure dependence when it is assumed that the (111) facet is the only active facet present. Lastly, the active phase of catalytic CO oxidation over RuO 2 remains unsettled, but the present study presents proof of principle (and progress) toward more accurate multiscale modeling from electrons to reactors and new simulation results.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2016

Thermal aging of traditional and additively manufactured foams: analysis by time-temperature-superposition, constitutive, and finite-element models

Cellular solids or foams are a very important class of materials with diverse applications ranging from thermal insulation and shock absorbing support cushions, to light-weight structural and floatation components, and constitute crucial components in a large number of industries including automotive, aerospace, electronics, marine, biomedical, packaging, and defense. In many of these applications the foam material is subjected to long periods of continuous stress, which can, over time, lead to a permanent change in structure and a degradation in performance. In this report we summarize our modeling efforts to date on polysiloxane foam materials that form an important component in our systems. Aging of the materials was characterized by two measured quantities, i.e., compression set and load retention. Results of accelerated aging experiments were analyzed by an automated time-temperaturesuperposition (TTS) approach, which creates a master curve that can be used for long-term predictions (over decades) under ambient conditions. When comparing such master curves for traditional (stochastic) foams with those for recently 3D-printed (i.e., additively manufactured, or AM) foams, it became clear that AM foams have superior aging behavior. To gain deeper understanding, we imaged the microstructure of both foams using X-ray computed tomography, and performed finite-element analysis of the mechanical response within these microstructures. This indicates a wider stress variation in the stochastic foam with points of more extreme local stress as compared to the 3D printed material.

36 MATERIALS SCIENCE↗

NASA NTRS2012

Development of a High Fidelity Dynamic Module of the Advanced Resistive Exercise Device (ARED) Using Adams

NASA's Digital Astronaut Project (DAP) implements well-vetted computational models to predict and assess spaceflight health and performance risks, and enhance countermeasure development. DAP provides expertise and computation tools to its research customers for model development, integration, or analysis. DAP is currently supporting the NASA Exercise Physiology and Countermeasures (ExPC) project by integrating their biomechanical models of specific exercise movements with dynamic models of the devices on which the exercises were performed. This presentation focuses on the development of a high fidelity dynamic module of the Advanced Resistive Exercise Device (ARED) on board the ISS. The ARED module, illustrated in the figure below, was developed using the Adams (MSC Santa Ana, California) simulation package. The Adams package provides the capabilities to perform multi rigid body, flexible body, and mixed dynamic analyses of complex mechanisms. These capabilities were applied to accurately simulate: Inertial and mass properties of the device such as the vibration isolation system (VIS) effects and other ARED components, Non-linear joint friction effects, The gas law dynamics of the vacuum cylinders and VIS components using custom written differential state equations, The ARED flywheel dynamics, including torque limiting clutch. Design data from the JSC ARED Engineering team was utilized in developing the model. This included solid modeling geometry files, component/system specifications, engineering reports and available data sets. The Adams ARED module is importable into LifeMOD (Life Modeler, Inc., San Clemente, CA) for biomechanical analyses of different resistive exercises such as squat and dead-lift. Using motion capture data from ground test subjects, the ExPC developed biomechanical exercise models in LifeMOD. The Adams ARED device module was then integrated with the exercise subject model into one integrated dynamic model. This presentation will describe the development of the Adams ARED module including its capabilities, limitations, and assumptions. Preliminary results, validation activities, and a practical application of the module to inform the relative effect of the flywheels on exercise will be discussed.

Humphreys, B. T.↗

NASA NTRS2015

Advances in High Energy Solid-State Pulsed 2-Micron Lidar Development for Ground and Airborne Wind, Water Vapor and CO2 Measurements

NASA Langley Research Center has a long history of developing 2-micron lasers. From fundamental spectroscopy research, theoretical prediction of new materials, laser demonstration and engineering of lidar systems, it has been a very successful program spanning around two decades. Successful development of 2-micron lasers has led to development of a state-of-the-art compact lidar transceiver for a pulsed coherent Doppler lidar system for wind measurement with an unprecedented laser pulse energy of 250 millijoules in a rugged package. This high pulse energy is produced by a Ho:Tm:LuLiF laser with an optical amplifier. While the lidar is meant for use as an airborne instrument, ground-based tests were carried out to characterize performance of the lidar. Atmospheric measurements will be presented, showing the lidar's capability for wind measurement in the atmospheric boundary layer and free troposphere. Lidar wind measurements are compared to a balloon sonde, showing good agreement between the two sensors. Similar architecture has been used to develop a high energy, Ho:Tm:YLF double-pulsed 2-micron Integrated Differential Absorption Lidar (IPDA) instrument based on direct detection technique that provides atmospheric column CO2 measurements. This instrument has been successfully used to measure atmospheric CO2 column density initially from a ground mobile lidar trailer, and then it was integrated on B-200 plane and 20 hours of flight measurement were made from an altitude ranging 1500 meters to 8000 meters. These measurements were compared to in-situ measurements and National Oceanic and Atmospheric Administration (NOAA) airborne flask measurement to derive the dry mixing ratio of the column CO2 by reflecting the signal by various reflecting surfaces such as land, vegetation, ocean surface, snow and sand. The lidar measurements when compared showed a very agreement with in-situ and airborne flask measurement. NASA Langley Research Center is currently developing a triple-pulsed 2-micron Integrated Differential Absorption Lidar (IPDA) instrument for simultaneous measurement of water vapor and carbon-dioxide column density measurement from an air-borne platform. This presentation will give an overview of the 2 decades of 2-micron coherent and direction detection of laser/lidar development at NASA Langley Research Center and will present the ground and airborne wind and column CO2 measurement intercomparison with in-situ, balloon and flask measurements.

Singh, Upendra N.↗

NASA NTRS1989

Cryogenic Limb Array Etalon Spectrometer (CLAES) S/N001 cryostat test results

The results of a test program designed to verify the operational and thermal performance of the Cryogenic Limb Array Etalon Spectrometer (CLAES) S/N001 Ne/CO2 cryostat, as monitored and serviced by the Data Acquisition System and Ground Support Equipment, are presented. The S/N001 model test assembly consists of the S/N001 configuration coupled with an instrument thermal mass simulator (ITMS) for simulating the thermal behavior of the instrument package. The test data for the cryostat include the rate of temperature decrease of the various parts of the cryostat/ITMS and the final equilibrium temperatures of the shields, thermal links, and tank. The test results showed that system heat rates, operating temperatures, and expected end-of-life temperature predictions all agree with predictions within estimated margins.

Horsley, W. J.↗

NASA NTRS1980

Evaluation of space shuttle main engine fluid dynamic frequency response characteristics

In order to determine the POGO stability characteristics of the space shuttle main engine liquid oxygen (LOX) system, the fluid dynamic frequency response functions between elements in the SSME LOX system was evaluated, both analytically and experimentally. For the experimental data evaluation, a software package was written for the Hewlett-Packard 5451C Fourier analyzer. The POGO analysis software is documented and consists of five separate segments. Each segment is stored on the 5451C disc as an individual program and performs its own unique function. Two separate data reduction methods, a signal calibration, coherence or pulser signal based frequency response function blanking, and automatic plotting features are included in the program. The 5451C allows variable parameter transfer from program to program. This feature is used to advantage and requires only minimal user interface during the data reduction process. Experimental results are included and compared with the analytical predictions in order to adjust the general model and arrive at a realistic simulation of the POGO characteristics.

Gardner, T. G.↗

NASA NTRS1989

An acoustic experimental and theoretical investigation of single disc propellers

An experimental study of the acoustic field associated with two, three, and four blade propeller configurations with a blade root angle of 50 deg was performed in the Texas A&M University 5 ft. x 6 ft. acoustically-insulated subsonic wind tunnel. A waveform analysis package was utilized to obtain experimental acoustic time histories, frequency spectra, and overall sound pressure level (OASPL) and served as a basis for comparison to the theoretical acoustic compact source theory of Succi (1979). Valid for subsonic tip speeds, the acoustic analysis replaced each blade by an array of spiraling point sources which exhibited a unique force vector and volume. The computer analysis of Succi was modified to include a propeller performance strip analysis which used a NACA 4-digit series airfoil data bank to calculate lift and drag for each blade segment given the geometry and motion of the propeller. Theoretical OASPL predictions were found to moderately overpredict experimental values for all operating conditions and propeller configurations studied.

Bumann, Elizabeth A.↗

NASA NTRS1993

Turbine blade forced response prediction using FREPS

This paper describes a software system called FREPS (Forced REsponse Prediction System) that integrates structural dynamic, steady and unsteady aerodynamic analyses to efficiently predict the forced response dynamic stresses in axial flow turbomachinery blades due to aerodynamic and mechanical excitations. A flutter analysis capability is also incorporated into the system. The FREPS system performs aeroelastic analysis by modeling the motion of the blade in terms of its normal modes. The structural dynamic analysis is performed by a finite element code such as MSC/NASTRAN. The steady aerodynamic analysis is based on nonlinear potential theory and the unsteady aerodynamic analyses is based on the linearization of the non-uniform potential flow mean. The program description and presentation of the capabilities are reported herein. The effectiveness of the FREPS package is demonstrated on the High Pressure Oxygen Turbopump turbine of the Space Shuttle Main Engine. Both flutter and forced response analyses are performed and typical results are illustrated.

Murthy, Durbha, V.↗

DOE OSTI2015

Summary of BISON Development and Validation Activities - NEAMS FY15 Report

The objective of the NEAMS ToolKit is to develop a “pellet-to-plant” simulation capability useful for predicting performance and safety for a broad range of nuclear reactor power systems. The NEAMS ToolKit has been organized into a Fuels Product Line (FPL) and a Reactor Product Line (RPL) and is modular in design. Within the FPL, a multiscale approach has been adopted in which simulations of fuel performance at the engineering scale are informed by material property and irradiation performance models developed from mesoscale simulations of microstructural evolution. The focus in this report is on development and validation of the engineering-scale fuel performance analysis tool within the FPL, which is BISON. This summary report contains an overview of work performed under the work package enti- tled “FY2015 NEAMS INL-Engineering Scale Fuel Performance & Interface with RPL Tools.” A first chapter identifies the specific FY-15 milestones, providing a basic description of the asso- ciated work and references to related detailed documentation. Where applicable, a representative technical result is provided. A second chapter summarizes major additional accomplishments including 1) a BISON validation paper, 2) a multiphysics coupling paper, 3) application of BI- SON to Reactivity Insertion Accident analysis and 4) use of BISON for uncertainity analysis in fuel modeling. A final chapter outlines FY-16 future work.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2022

Coupled neutronic-thermal-hydraulic simulations of the European SFR core

Within the European SFR (Sodium-cooled Fast Reactor) - Safety Measures Assessment and Research Tools (ESFR-SMART) project, steady-state coupled simulation of the ESFR core has been performed using several core analysis packages, with the objective of quantifying the coupling effect. Focus is on the fuel Doppler effect and coolant expansion effect. Standalone neutronics calculations in TRACE/PARCS (PSI), DYN3D (HZDR) and WIMS (Jacobs) showed superb agreement with the reference Serpent power distribution (root mean square - rms discrepancies of 1.3%, 1.5% and 0.7% respectively). Results for COUNTHER (CIEMAT) were also in reasonable agreement, but with a somewhat higher discrepancy of 3.7%. Temperature distributions from thermal-hydraulic calculations were also compared and are found to be in good agreement. The effect of Doppler and coolant density feedback on core power distribution was predicted by TRACE/PARCS, DYN3D and WIMS to be between 0.4% and 0.8% rms difference in assembly powers. Reactivity coefficients for perturbations in the inlet temperature, flow rate and core power were shown to be negative for these three codes, with values of roughly -0.5 pcm/C. degree, -0.3 pcm/C. degree and -3.5 pcm/C. degree respectively. A preliminary investigation of differential thermal expansion effects indicates that this may have a significant effect on core power distribution of a few %, greater than anticipated a priori and may warrant inclusion in coupled core analysis to ensure the accurate calculation of power distributions. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2019

Transient Stability Assessment of Multi-Machine Multi-Converter Power Systems

Transmission faults caused by recent wildfires in California induced the disconnection of utility-scale converters in photovoltaic (PV) power plants. Postmortem investigations reported that tripping commands were caused by phase-locked loops (PLLs) and dc-side dynamics, which are typically unmodeled in transient stability studies. Since existing simulation packages rely on simplified models that neglect these dynamics, they have a limited capability to predict converter behavior during faults. To address this shortcoming, we set forth a positive-sequence model for PV power plants that is derived from physics and controls first principles. As seen on utility-scale three-phase converters, the model includes PLLs, dc-side dynamics, and closed-loop controllers. Instances of the developed model are integrated into illustrative power systems containing also conventional generators. Numerical simulations of the obtained multi-machine multi-converter power systems are assessed via a suitable set of stability and performance metrics.

14 SOLAR ENERGY↗

NASA NTRS2014

Development and Implementation of Dynamic Scripts to Support Local Model Verification at National Weather Service Weather Forecast Offices

Local modeling with a customized configuration is conducted at National Weather Service (NWS) Weather Forecast Offices (WFOs) to produce high-resolution numerical forecasts that can better simulate local weather phenomena and complement larger scale global and regional models. The advent of the Environmental Modeling System (EMS), which provides a pre-compiled version of the Weather Research and Forecasting (WRF) model and wrapper Perl scripts, has enabled forecasters to easily configure and execute the WRF model on local workstations. NWS WFOs often use EMS output to help in forecasting highly localized, mesoscale features such as convective initiation, the timing and inland extent of lake effect snow bands, lake and sea breezes, and topographically-modified winds. However, quantitatively evaluating model performance to determine errors and biases still proves to be one of the challenges in running a local model. Developed at the National Center for Atmospheric Research (NCAR), the Model Evaluation Tools (MET) verification software makes performing these types of quantitative analyses easier, but operational forecasters do not generally have time to familiarize themselves with navigating the sometimes complex configurations associated with the MET tools. To assist forecasters in running a subset of MET programs and capabilities, the Short-term Prediction Research and Transition (SPoRT) Center has developed and transitioned a set of dynamic, easily configurable Perl scripts to collaborating NWS WFOs. The objective of these scripts is to provide SPoRT collaborating partners in the NWS with the ability to evaluate the skill of their local EMS model runs in near real time with little prior knowledge of the MET package. The ultimate goal is to make these verification scripts available to the broader NWS community in a future version of the EMS software. This paper provides an overview of the SPoRT MET scripts, instructions for how the scripts are run, and example use cases.

Zavordsky, Bradley↗

NASA NTRS2014

Development and Implementation of Dynamic Scripts to Support Local Model Verification at National Weather Service Weather Forecast Offices

Zavodsky, Bradley↗

DOE OSTI2026

Ultrasonic-Assisted Extrusion Processing for Enhancing Physical Properties of High-Density Polyethylene by Flow-Induced Crystallization

The evolution of crystallinity resulting from stress imposed on a melt, known as flow-induced crystallinity, can strongly influence the mechanical and physical properties of semicrystalline polymers. This study investigates shear-induced crystallization by applying an ultrasonic field to the melt flow as it passes through dies with various geometries. A custom-built sonication die is employed for controlling the dynamic temperature and shear environment, resulting in molecular alignment and potential for flow-induced crystallization. Application of both conventional and ultrasonic shear rates at the equilibrium melt temperature of high-density polyethylene (HDPE) was investigated to accelerate crystallinity and manipulate the crystal morphology across the film in pursuit of improved mechanical and gas barrier properties without the need for additives or other polymer layers. The relationships among ultrasonic-assisted extrusion processing, polymer structure, and performance were analyzed using wide- and small-angle X-ray scattering (WAXS and SAXS), tensile testing, and oxygen transmission rate (OTR) analysis. Multiple linear regression models were implemented to predict the correlation among HDPE structure, process, and properties. Structural analysis revealed that both conventional and ultrasonic shear rates had the most significant influence on lamellar spacing and redistribution of rigid and soft amorphous fractions within the crystalline domains, ultimately dictating the mechanical and physical properties of the films. The goal is to explore the potential of the ultrasonic-assisted high crystallinity monolayer that can replace some of the functionality of complex, heterogeneous multilayer packaging with a single-material film having enhanced oxygen barrier properties.

crystallinity↗

NASA NTRS1979

Water vapor differential absorption lidar development and evaluation

A ground-based differential absorption lidar (DIAL) system is described which has been developed for vertical range-resolved measurements of water vapor. The laser transmitter consists of a ruby-pumped dye laser, which is operated on a water vapor absorption line at 724.372 nm. Part of the ruby laser output is transmitted simultaneously with the dye laser output to determine atmospheric scattering and attenuation characteristics. The dye and ruby laser backscattered light is collected by a 0.5-m diam telescope, optically separated in the receiver package, and independently detected using photomultiplier tubes. Measurements of vertical water vapor concentration profiles using the DIAL system at night are discussed, and comparisons are made between the water vapor DIAL measurements and data obtained from locally launched rawinsondes. Agreement between these measurements was found to be within the uncertainty of the rawinsonde data to an altitude of 3 km. Theoretical simulations of this measurement were found to give reasonably accurate predictions of the random error of the DIAL measurements. Confidence in these calculations will permit the design of aircraft and Shuttle DIAL systems and experiments using simulation results as the basis for defining lidar system performance requirements

Browell, E. V.↗