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Application Table: A Bridge Connecting the Designing “With-the-Material” and “the-Material”

Over the last few decades, advances in high-performance computing, new material characterization methods, and, more recently, an emphasis on integrated computational materials engineering (ICME) have been a catalyst for multiscale modeling and simulation-based design of materials and structures in the aerospace industry. In 2016 NASA sponsored a 2040 Vision study (which appeared in 2018) to define the potential 25-year future state required for integrated multiscale modeling of materials and systems (e.g., load-bearing structures) to accelerate the pace and reduce the expense of innovation in future aerospace and aeronautical systems. The study envisions a cyber-physical-social ecosystem comprised of experimentally verified and validated (V & V) computational models, tools, and techniques, along with the associated digital tapestry, that impacts the entire supply chain to enable cost-effective, rapid, and revolutionary design of “fit-for-purpose” materials, components, and systems. Consequently, the development of a robust information management system that incorporates (across the full life cycle) both experimental (real data) and virtual data resulting from the application of various simulation tools (at single or multiple length scales), therefore enabling the virtual design and optimization of materials throughout their processing – internal structure – property – performance envelope, has become critical. This need is also fueled by the demands for higher efficiency in material testing; consistency, quality, and traceability of data; product design; engineering analysis; as well as control of access to proprietary or sensitive information. This is particularly true when attempting to merge ICME practices with recent additive manufacturing technology which will enable production of the resulting 2040 Vision material and structural designs. At NASA Glenn Research Center we are exploring the future of material science through the use of novel characterization methodologies, high performance computing, and recently an emphasis on integrated computational materials engineering (ICME). Herein, recent efforts to incorporate an Application Table within NASA Glenn Research Center’s ICME Granta MI database is presented. The goal is to provide a place where material and structural application information/requirements can be linked so as to marry the “design the-material” and the “design-with-material” paradigms and thereby enable application-driven design and optimization of materials and structures by providing a central location that links material processing at various length scales to the application’s performance requirements. This paper discusses the specifics of this Application Table as well as best practices and key principles for the development of a robust materials information management system to enable the 2040 Vision integrated materials and structures ecosystem. Furthermore, it presents the intended role of the Application Table in the future of ICME design of “fit-for-purpose” materials, showing the need for a well-established framework that can successfully bridge the gap between the design “the material” and design “with-the-material” paradigms.

Materials↗

NASA NTRS2022

Application Table: A Bridge Connecting the Designing “With-The-Material” and “The-Material” Paradigms

Materials↗

DOE OSTI2011

Challenges of Theoretical Spectroscopy of Heavy and Superheavy Atoms and Ions

A review of methods of efficient accounting for correlation and relativistic effects is presented. A considerable part of efforts for these approaches must be devoted to coping with integrations over spin-angular variables, occurring in the matrix elements of the operators under consideration. Efficient methods to find the abovementioned quantities are described, based on the use of symmetry properties of operators and matrix elements in three spaces (orbital, spin and quasispin), on second quantization in coupled tensorial form, and on graphical technique. This allows to study and to generate fairly accurate their spectroscopic data practically for any atom and ion of periodical table.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2024

Tailor : Altering Skip Connections for Resource-Efficient Inference

Deep neural networks use skip connections to improve training convergence. However, these skip connections are costly in hardware, requiring extra buffers and increasing on- and off-chip memory utilization and bandwidth requirements. In this article, we show that skip connections can be optimized for hardware when tackled with a hardware-software codesign approach. We argue that while a network’s skip connections are needed for the network to learn, they can later be removed or shortened to provide a more hardware-efficient implementation with minimal to no accuracy loss. We introduceTailor, a codesign tool whose hardware-aware training algorithm gradually removes or shortens a fully trained network’s skip connections to lower the hardware cost.Tailorimproves resource utilization by up to 34% for block random access memories (BRAMs), 13% for flip-flops (FFs), and 16% for look-up tables (LUTs) for on-chip, dataflow-style architectures.Tailorincreases performance by 30% and reduces memory bandwidth by 45% for a two-dimensional processing element array architecture.

Computer Science↗

NASA NTRS2011

Multiangle Implementation of Atmospheric Correction (MAIAC):: Radiative Transfer Basis and Look-up Tables - 1

This paper describes a radiative transfer basis of the algorithm MAIAC which performs simultaneous retrievals of atmospheric aerosol and bidirectional surface reflectance from the Moderate Resolution Imaging Spectroradiometer (MODIS). The retrievals are based on an accurate semianalytical solution for the top-of-atmosphere reflectance expressed as an explicit function of three parameters of the Ross-Thick Li-Sparse model of surface bidirectional reflectance. This solution depends on certain functions of atmospheric properties and geometry which are precomputed in the look-up table (LUT). This paper further considers correction of the LUT functions for variations of surface pressure/height and of atmospheric water vapor, which is a common task in the operational remote sensing. It introduces a new analytical method for the water vapor correction of the multiple ]scattering path radiance. It also summarizes the few basic principles that provide a high efficiency and accuracy of the LUT ]based radiative transfer for the aerosol/surface retrievals and optimize the size of LUT. For example, the single-scattering path radiance is calculated analytically for a given surface pressure and atmospheric water vapor. The same is true for the direct surface-reflected radiance, which along with the single-scattering path radiance largely defines the angular dependence of measurements. For these calculations, the aerosol phase functions and kernels of the surface bidirectional reflectance model are precalculated at a high angular resolution. The other radiative transfer functions depend rather smoothly on angles because of multiple scattering and can be calculated at coarser angular resolution to reduce the LUT size. At the same time, this resolution should be high enough to use the nearest neighbor geometry angles to avoid costly three ]dimensional interpolation. The pressure correction is implemented via linear interpolation between two LUTs computed for the standard and reduced pressure levels. A linear mixture and a modified linear mixture methods are used to represent different aerosol types in the aerosol/surface retrievals from several base models of the fine and coarse aerosol fractions. In summary, the developed LUT algorithm allows fast high-accuracy simulations of the outgoing radiance with full variability of the atmospheric and surface bidirectional reflectance properties for the aerosol/surface remote sensing.

Lyapustin, Alexei↗

DOE OSTI2014

Improving the efficiency of configurational-bias Monte Carlo: A density-guided method for generating bending angle trials for linear and branched molecules

A new method has been developed to generate bending angle trials to improve the acceptance rate and the speed of configurational-bias Monte Carlo. Whereas traditionally the trial geometries are generated from a uniform distribution, in this method we attempt to use the exact probability density function so that each geometry generated is likely to be accepted. In actual practice, due to the complexity of this probability density function, a numerical representation of this distribution function would be required. This numerical table can be generated a priori from the distribution function. This method has been tested on a united-atom model of alkanes including propane, 2-methylpropane, and 2,2-dimethylpropane, that are good representatives of both linear and branched molecules. It has been shown from these test cases that reasonable approximations can be made especially for the highly branched molecules to reduce drastically the dimensionality and correspondingly the amount of the tabulated data that is needed to be stored. Despite these approximations, the dependencies between the various geometrical variables can be still well considered, as evident from a nearly perfect acceptance rate achieved. For all cases, the bending angles were shown to be sampled correctly by this method with an acceptance rate of at least 96% for 2,2-dimethylpropane to more than 99% for propane. Since only one trial is required to be generated for each bending angle (instead of thousands of trials required by the conventional algorithm), this method can dramatically reduce the simulation time. The profiling results of our Monte Carlo simulation code show that trial generation, which used to be the most time consuming process, is no longer the time dominating component of the simulation.

2-2-DIMETHYLPROPANE↗

DOE OSTI2018

Polarity governs atomic interaction through two-dimensional materials

The objective of this project is to develop two-dimensional material-based layer transfer (2DLT) for high-efficiency, low-cost III-V solar cells. More specifically, in short term, the team will develop 2DLT for cost-cost, high-throughput GaAs single-junction solar cells. The team will develop ultraclean high yield graphene transfer on GaAs and optimize the remote homoepitaxy process to obtain dislocation-free single-crystalline GaAs on graphene whose crystalline quality is identical to that of the GaAs wafer [1,2]. The team will develop the 2DLT process for a solar cell with highest achievable efficiency. The team will also strive to target GaAs solar cells with efficiency of 25~29% before and after the transfer, and reuse the substrate multiple times without CMP by damage-free transfer process enabled by 2DLT. Our team is partnered with industrial collaborators to obtain World record efficiency of flexible GaAs solar cells. Once the concept is fully realized for the GaAs solar cells, the team will expand the concept for multiple-junction solar cell targeting 35% efficiency with the 2DLT process in other projects.

36 MATERIALS SCIENCE↗

DOE OSTI2015

Better Buildings Neighborhood Program Single-Family Home Upgrade Project Dataset

Building project data for 75,110 single-family homes upgraded between July 1, 2010, and September 30, 2013 from the Better Building Neighborhood Program. This dataset includes a documentation file and three data tables. Reported data for some elements have been transformed and data for some upgraded homes have been omitted to protect privacy. See documentation file for details.

ARRA↗

DOE OSTI2013

Calculations of two new dose metrics proposed by AAPM Task Group 111 using the measurements with standard CT dosimetry phantoms

Purpose: AAPM Task Group 111 proposed to measure the equilibrium dose-pitch product D-caret{sub eq} for scan modes involving table translation and the midpoint dose D{sub L}(0) for stationary-table modes on the central and peripheral axes of sufficiently long (e.g., at least 40 cm) phantoms. This paper presents an alternative approach to calculate both metrics using the measurements of scanning the standard computed tomographic (CT) dosimetry phantoms on CT scanners.Methods: D-caret{sub eq} was calculated from CTDI{sub 100} and ε(CTDI{sub 100}) (CTDI{sub 100} efficiency), and D{sub L}(0) was calculated from D-caret{sub eq} and the approach to equilibrium function H(L) =D{sub L}(0)/D{sub eq}, where D{sub eq} was the equilibrium dose. CTDI{sub 100} may be directly obtained from several sources (such as medical physicist's CT scanner performance evaluation or the IMPACT CT patient dosimetry calculator), or be derived from CTDI{sub Vol} using the central to peripheral CTDI{sub 100} ratio (R{sub 100}). The authors have provided the required ε(CTDI{sub 100}) and H(L) data in two previous papers [X. Li, D. Zhang, and B. Liu, Med. Phys. 39, 901–905 (2012); and ibid. 40, 031903 (10pp.) (2013)]. R{sub 100} was assessed for a series of GE, Siemens, Philips, and Toshiba CT scanners with multiple settings of scan field of view, tube voltage, and bowtie filter.Results: The calculated D{sub L}(0) and D{sub L}(0)/D{sub eq} in PMMA and water cylinders were consistent with the measurements on two GE CT scanners (LightSpeed 16 and VCT) by Dixon and Ballard [Med. Phys. 34, 3399–3413 (2007)], the measurements on a Siemens CT scanner (SOMATOM Spirit Power) by Descamps et al. [J. Appl. Clin. Med. Phys. 13, 293–302 (2012)], and the Monte Carlo simulations by Boone [Med. Phys. 36, 4547–4554 (2009)].Conclusions: D-caret{sub eq} and D{sub L}(0) can be calculated using the alternative approach. The authors have provided the required ε(CTDI{sub 100}) and H(L) data in two previous papers. R{sub 100} is presented for a majority of multidetector CT scanners currently on the market, and can be easily assessed for other CT scanners or operating conditions not covered in this study. The central to peripheral D{sub eq} ratio is about 1.50 and 1.12 times of R{sub 100} for the 32- and 16-cm diameter PMMA phantom, respectively.

61 RADIATION PROTECTION AND DOSIMETRY↗

NASA NTRS1976

The Space Transportation System

The Space Transportation System, consisting of the Space Shuttle, Spacelab, and the Space Tug, is discussed from the viewpoint of reductions in the cost of space operations. Each of the three vehicles is described along with its mission capabilities, and the time table for system development activities is outlined. Basic attributes of the Space Transportation System are reviewed, all operational modes are considered, and the total cost picture of the system is examined from the standpoint of a mission economic analysis. It is concluded that as the features of the Space Transportation System, especially the Shuttle and the Tug, are put to more efficient use during the maturing-operation phase, the total cost of conducting space missions should be about half of what it would be if any other system were employed.

Donlan, C. J.↗

NASA NTRS2017

Solar Arrays for Low-Irradiance Low-Temperature and High-Radiation Environments

This is the Base Period final report DRAFT for the JPL task 'Solar Arrays for Low-Irradiance Low-Temperature and High-Radiation Environments', under Task Plan 77-16518 TA # 21, for NASA's Extreme Environments Solar Power (EESP) project. This report covers the Base period of performance, 7/18/2016 through 5/2/2017.The goal of this project is to develop an ultra-high efficiency lightweight scalable solar array technology for low irradiance, low temperature and high-radiation (LILT/Rad) environments. The benefit this technology will bring to flight systems is a greater than 20 reduction in solar array surface area, and a six-fold reduction in solar array mass and volume. The EESP project objectives are summarized in the 'NRA Goal' column of Table 1. Throughout this report, low irradiance low temperature (LILT) refers to 5AU -125 C test conditions; beginning of life (BOL) refers to the cell state prior to radiation exposure; and end of life (EOL) refers to the test article condition after exposure to a radiation dose of 4e15 1MeV e(-)/cm(exp 2).

Boca, Andreea↗

DOE OSTI2015

Innovation 101: The story behind the invention of DNATrax

Lawrence Livermore researcher George Farquar shares the story behind the invention of DNATrax, a cost-effective and highly efficient method to accurately trace contaminated food back to its source. Foodborne illnesses kill roughly 3,000 Americans each year and about 1 in 6 are sickened, according to the Centers for Disease Control and Prevention. Yet most contaminated foods are never traced back to their source. That’s because existing methods to track tainted food following its supply chain from table to farm are highly inefficient, jeopardizing the health of millions and costing the food industry billions. A typical process to trace food includes interviewing consumers and suppliers and examining every detail of the supply chain, a tedious method that takes weeks at best to complete.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2014

Comparison of the Accuracy and Speed of Transient Mobile A/C System Simulation Models: Preprint

The operation of air conditioning (A/C) systems is a significant contributor to the total amount of fuel used by light- and heavy-duty vehicles. Therefore, continued improvement of the efficiency of these mobile A/C systems is important. Numerical simulation has been used to reduce the system development time and to improve the electronic controls, but numerical models that include highly detailed physics run slower than desired for carrying out vehicle-focused drive cycle-based system optimization. Therefore, faster models are needed even if some accuracy is sacrificed. In this study, a validated model with highly detailed physics, the 'Fully-Detailed' model, and two models with different levels of simplification, the 'Quasi-Transient' and the 'Mapped- Component' models, are compared. The Quasi-Transient model applies some simplifications compared to the Fully-Detailed model to allow faster model execution speeds. The Mapped-Component model is similar to the Quasi-Transient model except instead of detailed flow and heat transfer calculations in the heat exchangers, it uses lookup tables created with the Quasi-Transient model. All three models are set up to represent the same physical A/C system and the same electronic controls. Speed and results of the three model versions are compared for steady state and transient operation. Steady state simulated data are also compared to measured data. The results show that the Quasi-Transient and Mapped-Component models ran much faster than the Fully-Detailed model, on the order of 10- and 100-fold, respectively. They also adequately approach the results of the Fully-Detailed model for steady-state operation, and for drive cycle-based efficiency predictions

02 PETROLEUM↗

DOE OSTI2022

Learning in continuous action space for developing high dimensional potential energy models

Reinforcement learning (RL) approaches that combine a tree search with deep learning have found remarkable success in searching exorbitantly large, albeit discrete action spaces, as in chess, Shogi and Go. Many real-world materials discovery and design applications, however, involve multi-dimensional search problems and learning domains that have continuous action spaces. Exploring high-dimensional potential energy models of materials is an example. Traditionally, these searches are time consuming (often several years for a single bulk system) and driven by human intuition and/or expertise and more recently by global/local optimization searches that have issues with convergence and/or do not scale well with the search dimensionality. Here, in a departure from discrete action and other gradient-based approaches, we introduce a RL strategy based on decision trees that incorporates modified rewards for improved exploration, efficient sampling during playouts and a “window scaling scheme" for enhanced exploitation, to enable efficient and scalable search for continuous action space problems. Using high-dimensional artificial landscapes and control RL problems, we successfully benchmark our approach against popular global optimization schemes and state of the art policy gradient methods, respectively. We demonstrate its efficacy to parameterize potential models (physics based and high-dimensional neural networks) for 54 different elemental systems across the periodic table as well as alloys. We analyze error trends across different elements in the latent space and trace their origin to elemental structural diversity and the smoothness of the element energy surface. Broadly, our RL strategy will be applicable to many other physical science problems involving search over continuous action spaces.

36 MATERIALS SCIENCE↗

DOE OSTI2016

In-situ data collection at the photon factory macromolecular crystallography beamlines

Crystallization trial is one of the most important but time-consuming steps in macromolecular crystallography, and in-situ diffraction experiment has a capability to make researchers to proceed this step more efficiently. At the Photon Factory, a new tabletop diffractometer for in-situ diffraction experiments has been developed. It consists of XYZ translation stages with a plate handler, an on-axis viewing system and a plate rack with a capacity for ten crystallization plates. These components sit on a common plate and are able to be placed on the existing diffractometer table. The CCD detector with a large active area and a pixel array detector with a small active area are used for acquiring diffraction images from crystals. Dedicated control software and a user interface have also been developed. The new diffractometer has been operational for users and used for evaluation of crystallization screening since 2014.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

NASA NTRS1983

Study of advanced rotary combustion engines for commuter aircraft

Performance, weight, size, and maintenance data for advanced rotary aircraft engines suitable for comparative commuter aircraft system evaluation studies of alternate engine candidates are provided. These are turbocharged, turbocompounded, direct injected, stratified charge rotary engines. Hypothetical engines were defined (an RC4-74 at 895 kW and an RC6-87 at 1490 kW) based on the technologies and design approaches used in the highly advanced engine of a study of advanced general aviation rotary engines. The data covers the size range of shaft power from 597 kW (800 hp) to 1865 kW (2500 hp) and is in the form of drawings, tables, curves and written text. These include data on internal geometry and configuration, installation information, turbocharging and turbocompounding arrangements, design features and technologies, engine cooling, fuels, scaling for weight size BSFC and heat rejection for varying horsepower, engine operating and performance data, and TBO and maintenance requirements. The basic combustion system was developed and demonstrated; however the projected power densities and performance efficiencies require increases in engine internal pressures, thermal loading, and rotative speed.

Berkowitz, M.↗

NASA NTRS2005

Single-String Integration Test Measurements of the NEXT Ion Engine Plume

Measurements were made of a 40 cm ion-thruster plume as part of the single-string-integration-test (SSIT) activity of Phase I of the NASA's Evolutionary Xenon Thruster (NEXT) project. The NEXT ion engine incorporates design improvements that extend NSTAR power levels and efficiencies. During SSIT, an engineering model (EM2) 40 cm engine was operated using an advanced xenon propellant system in combination with either a GRC power console or advanced power processing unit. Integral goals of the single-string phase were to characterize engine performance over the full input power range and to detail thruster operation within the specification of the NEXT throttle table. Plume diagnostics measurements of relative Xe(+) and Xe(++) currents were made using near-field and far-field ExB probes. Planar geometry faraday probes were used to obtain beam current density profiles. This paper reports on the characterization of the EM2 plume over a range of SSIT operating conditions, first with the advanced propellant management system teamed with the GRC power console and then with the power-processing unit.

Snyder, Aaron↗

DOE OSTI2014

The IAEA Coordinated Research Program on HTGR Uncertainty Analysis: Phase I Status and Initial Results

The continued development of High Temperature Gas Cooled Reactors (HTGRs) requires verification of HTGR design and safety features with reliable high fidelity physics models and robust, efficient, and accurate codes. One way to address the uncertainties in the HTGR analysis tools is to assess the sensitivity of critical parameters (such as the calculated maximum fuel temperature during loss of coolant accidents) to a few important input uncertainties. The input parameters were identified by engineering judgement in the past but are today typically based on a Phenomena Identification Ranking Table (PIRT) process. The input parameters can also be derived from sensitivity studies and are then varied in the analysis to find a spread in the parameter of importance. However, there is often no easy way to compensate for these uncertainties. In engineering system design, a common approach for addressing performance uncertainties is to add compensating margins to the system, but with passive properties credited it is not so clear how to apply it in the case of modular HTGR heat removal path. Other more sophisticated uncertainty modelling approaches, including Monte Carlo analysis, have also been proposed and applied. Ideally one wishes to apply a more fundamental approach to determine the predictive capability and accuracies of coupled neutronics/thermal-hydraulics and depletion simulations used for reactor design and safety assessment. Today there is a broader acceptance of the use of uncertainty analysis even in safety studies, and it has been accepted by regulators in some cases to replace the traditional conservative analysis. Therefore some safety analysis calculations may use a mixture of these approaches for different parameters depending upon the particular requirements of the analysis problem involved. Sensitivity analysis can for example be used to provide information as part of an uncertainty analysis to determine best estimate plus uncertainty results to the required confidence level. In order to address uncertainty propagation in analysis and methods in the HTGR community the IAEA initiated a Coordinated Research Project (CRP) on the HTGR Uncertainty Analysis in Modelling (UAM) that officially started in 2013. Although this project focuses specifically on the peculiarities of HTGR designs and its simulation requirements, many lessons can be learned from the LWR community and the significant progress already made towards a consistent methodology uncertainty analysis. In the case of LWRs the NRC has already in 1988 amended 10 CFR 50.46 to allow best-estimate (plus uncertainties) calculations of emergency core cooling system performance. The Nuclear Energy Agency (NEA) of the Organization for Economic Co-operation and Development (OECD) also established an Expert Group on "Uncertainty Analysis in Modelling" which finally led to the definition of the "Benchmark for Uncertainty Analysis in Modelling (UAM) for Design, Operation and Safety Analysis of LWRs". The CRP on HTGR UAM will follow as far as possible the on-going OECD Light Water Reactor UAM benchmark activity.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗