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Results for “computational screening”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 577 records · Page 32
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Integrated Computational Materials and Mechanical Modeling for Additive Manufacturing of Alloys with Graded Structure Used in Fossil Fuel Power Plants

Wire-arc additive manufacturing (WAAM) has demonstrated its unique capability of producing large-size alloy components with a significantly reduced fabrication time and enhanced geometry design freedom. In this project, the team has developed an ICME (Integrated Computational Materials Engineering) modeling framework, which supports the WAAM of the AUSC (Advanced Ultra-Supercritical) power plant components. The manufacturing design has been applied to Inconel 740H, steel P91, as well as the dissimilar alloy components between steel P91 and Inconel 740H. The ICME model framework is developed by considering two types of modeling. First, mechanistic modeling has been applied to control the printing quality and understand the sequence of the dissimilar printing of the wall structure. The following models have been included in the developed ICME framework: finite element thermal model, grain structure model, residual stress simulation, crystal plasticity model, CALPHAD-based precipitation kinetic model, phase stability prediction, thermal expansion predictive model, and heuristic creep model. Secondary, a physics-based machine learning model has also been developed based on the ICME model structure. The machine learning model development is based on the ICME model prediction with calibration of the experiments. In addition, the WAAM has been utilized as a high-throughput experimental tool rapidly generating a gradient of alloy composition to facilitate experimental database generation for process-structure-property relationships. Such a database directly supported the ICME-enhanced machine learning, which further assisted in intermediate composition block design between P91 and 740H. A high-throughput screening study of the oxidation resistance has been performed based on such high-throughput experimentation. Based on the computational design, several dissimilar alloy manufacturing with post-heat treatment have been performed with a comprehensive evaluation of mechanical performance, including hardness mapping, yield strength, creep resistance. In this project, the single component of P91 and 740H processed by WAAM after heat treatment designed by ICME has demonstrated higher performance in yield strength and creep resistance than the wrought materials. The P91 sample prepared by WAAM with ICME-designed heat treatment performs better than P92 in creep resistance. The designed graded alloy printing with intermediate block shows a promising performance that exceeds the traditional welding. Moreover, the current research indicates the high need for location-specific design analysis with uncertainty quantification, an important topic that deserves more dedicated research. The achievement of this project demonstrated the promising future of WAAM in structural alloy manufacturing for energy power plant development. Successful printing requires synergetic efforts made by manufacturing, mechanical, and materials sciences.

20 FOSSIL-FUELED POWER PLANTS↗
DOE OSTI2022

Multinode Multi-GPU Two-Electron Integrals: Code Generation Using the Regent Language

The computation of two-electron repulsion integrals (ERIs) is often the most expensive step of integral-direct self-consistent field methods. Formally it scales as O(N 4 ), where N is the number of Gaussian basis functions used to represent the molecular wave function. In practice, this scaling can be reduced to O(N 2 ) or less by neglecting small integrals with screening methods. The contributions of the ERIs to the Fock matrix are of Coulomb (J) and exchange (K) type and require separate algorithms to compute matrix elements efficiently. We previously implemented highly efficient GPU-accelerated J-matrix and K-matrix algorithms in the electronic structure code TeraChem. Although these implementations supported the use of multiple GPUs on a node, they did not support the use of multiple nodes. This presents a key bottleneck to cutting-edge ab initio simulations of large systems, e.g., excited state dynamics of photoactive proteins. We present our implementation of multinode multi-GPU J- and K-matrix algorithms in TeraChem using the Regent programming language. Regent directly supports distributed computation in a task-based model and can generate code for a variety of architectures, including NVIDIA GPUs. We demonstrate multinode scaling up to 45 GPUs (3 nodes) and benchmark against hand-coded TeraChem integral code. Finally, we also outline our metaprogrammed Regent implementation, which enables flexible code generation for integrals of different angular momenta.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

ElasTool v3.0: Efficient computational and visualization toolkit for elastic and mechanical properties of materials

Efficient computation and visualization of elastic and mechanical properties are crucial in the selection of materials and the design of new materials. Here, the ElasTool v3.0 toolkit marks a significant advancement in the computational analysis and visualization of elastic and mechanical properties of materials, essential in material selection and design. This enhanced version extends beyond standard calculations like elastic tensor, Young's modulus, bulk modulus, and Poisson's ratio. It introduces capabilities for computing minimum thermal conductivity, linear compressibility, rendering the Christoffel equation, and elastic energy density. Notably, it integrates advanced visualization tools, including compatibility with Plotly and Elate web platforms for interactive web-based property exploration. A key feature of ElasTool v3.0 is the implementation of second-order elastic constants (SOECs) for tubular 2D-based nanostructures and nanotubes. Leveraging high-efficiency strain-matrix sets (OHESS), the toolkit now facilitates efficient computation of elastic constants and mechanical properties at both zero and finite temperatures for 1D, 2D, and 3D dimensions. ElasTool is openly accessible on GitHub: https://github.com/gmp007/elastool.

1D, 2D, 3D, and tubular 2D nanostructure and nanot↗
NASA NTRS1984

Wave multiple scattering by a finite number of unclosed circular cylinders

The boundary value problem of plane H-polarized electromagnetic wave multiple scattering by a finite number of unclosed circular cylinders is solved. The solution is obtained by two different methods: the method of successive scattering and the method of partial matrix inversion for simultaneous dual equations. The advantages of the successive scattering method are shown. Computer calculations of the suface currents and the total cross section are presented for the structure of two screens.

Veliyev, E. I.↗
NASA NTRS1989

Rhesus monkeys (Macaca mulatta), video tasks, and implications for stimulus-response spatial contiguity

Recent reports support the argument that the efficiency of primate learning is compromised to the degree that there is spatial discontiguity between discriminands and the locus of response. Experiments are reported here in which two rhesus monkeys easily mastered precise control of a joystick to respond to a variety of computer-generated targets despite the fact that the joystick was located 9 to 18 cm from the video screen. It is argued that stimulus-response contiguity is a significant parameter of learning only to the degree that the monkey visually attends to the directional movements of its hand in order to displace discriminands. If attention is focused on the effects of the hand's movement rather than on the hand itself, stimulus-response contiguity is no longer a primary parameter of learning. The implications of these results for mirror-guided studies are discussed.

Rumbaugh, Duane M.↗
NASA NTRS1994

Window-Based Graphics For Scheduling

XOPPS computer program generates window-based graphics for scheduling and planning projects. Provides easy and fast on-screen "what-you-see-is-what-you-get" editing capabilities. Object-oriented, but unique in its capability for creating objects that have date attributes. Can be used in conjunction with project-management software. Written in C language for Sunseries workstations running SunOS. XOPPS was developed in 1992, based on the Sunview version of OPPS (NPO-18439) developed in 1990. It is copyrighted work with all copyright vested in NASA.

Mulnix, Cassie↗
NASA NTRS2006

Software for Collaborative Use of Large Interactive Displays

The MERBoard Collaborative Workspace, which is currently being deployed to support the Mars Exploration Rover (MER) Missions, is the first instantiation of a new computing architecture designed to support collaborative and group computing using computing devices situated in NASA mission operations room. It is a software system for generation of large-screen interactive displays by multiple users

Trimble, Jay↗
NASA NTRSDate not supplied

OSIRIS-REx Screening Experience & Lessons Learned

On September 24, 2023, the NASA OSIRIS-REx spacecraft returned a sample of asteroid Bennu, approaching on a hyperbolic impact trajectory relative to Earth. At approximately 108,000 km altitude and four hours prior to hitting the top of the atmosphere, the Sample Return Capsule (SRC) separated from the spacecraft bus, targeting the Utah Test and Training Range. Twenty minutes later, the bus performed a large divert maneuver to fly by at a perigee altitude of ~780 km. Given the immense scientific value of the sample, substantial efforts were undertaken by NASA CARA and the OSIRIS-REx mission to ensure safe passage of the objects from GEO through LEO. This presentation provides an overview of collision avoidance maneuver (CAM) options, results of screenings, coordination with DoD for contingency observations, and lessons learned for screening future Earth flyby and entry trajectories. Two particular challenges included screening two objects using a much larger than normal 250 km spherical monitor volume and decision planning for a single CAM while the SRC was still attached that would alter both trajectories. The larger, non-standard screening volume resulted in custom procedures that CARA personnel had to run manually for each screening, and the initial long propagation times while the objects were more than a week out required significant computing resources. With a single CAM opportunity at 13 hours out, the decision to execute a maneuver had to consider the risk to both objects, where one could imagine a situation where the maneuver would clear a high-risk conjunction for one object and introduce one for the other – begging the question of relative risk posture between the SRC and bus. These among other unique aspects of Earth flyby and entry missions led to novel planning and implementation procedures to support future missions of this type.

Dolan E. Highsmith↗
DOE OSTI2021

Lithium and sodium superionic conductors

Presented are new, earth-abundant lithium superionic conductors, Li3Y(PS4)2 and L15PS4Cl2, that emerged from a comprehensive screening of the Li—P—S and Li—M—P—S chemical spaces. Both candidates are derived from the relatively unexplored quaternary silver thiophosphates. One key enabler of this discovery is the development of a first-of-its-kind high-throughput first principles screening approach that can exclude candidates unlikely to satisfy the stringent Li+ conductivity requirements using a minimum of computational resources. Both candidates are predicted to be synthesizable, and are electronically insulating. Systems and methods according to present principles enable new, all-solid-state rechargeable lithium-ion batteries.

Zhu, Zhuoying↗
DOE OSTI2023

Lithium and sodium superionic conductors

Presented are new, earth-abundant lithium superionic conductors, Li 3 Y(PS 4 ) 2 and Li 5 PS 4 Cl 2 , that emerged from a comprehensive screening of the Li—P—S and Li-M-P—S chemical spaces. Both candidates are derived from the relatively unexplored quaternary silver thiophosphates. One key enabler of this discovery is the development of a first-of-its-kind high-throughput first principles screening approach that can exclude candidates unlikely to satisfy the stringent Li+ conductivity requirements using a minimum of computational resources. Both candidates are predicted to be synthesizable, and are electronically insulating. Systems and methods according to present principles enable new, all-solid-state rechargeable lithium-ion batteries.

Zhu, Zhuoying↗
NASA NTRS1994

Technology transfer of operator-in-the-loop simulation

The technology developed for operator-in-the-loop simulation in space teleoperation has been applied to Caterpillar's backhoe, wheel loader, and off-highway truck. On an SGI workstation, the simulation integrates computer modeling of kinematics and dynamics, real-time computational and visualization, and an interface with the operator through the operator's console. The console is interfaced with the workstation through an IBM-PC in which the operator's commands were digitized and sent through an RS-232 serial port. The simulation gave visual feedback adequate for the operator in the loop, with the camera's field of vision projected on a large screen in multiple view windows. The view control can emulate either stationary or moving cameras. This simulator created an innovative engineering design environment by integrating computer software and hardware with the human operator's interactions. The backhoe simulation has been adopted by Caterpillar in building a virtual reality tool for backhoe design.

Yae, K. H.↗
DOE OSTI2021

Converting tabular data into images for deep learning with convolutional neural networks

Abstract Convolutional neural networks (CNNs) have been successfully used in many applications where important information about data is embedded in the order of features, such as speech and imaging. However, most tabular data do not assume a spatial relationship between features, and thus are unsuitable for modeling using CNNs. To meet this challenge, we develop a novel algorithm, image generator for tabular data (IGTD), to transform tabular data into images by assigning features to pixel positions so that similar features are close to each other in the image. The algorithm searches for an optimized assignment by minimizing the difference between the ranking of distances between features and the ranking of distances between their assigned pixels in the image. We apply IGTD to transform gene expression profiles of cancer cell lines (CCLs) and molecular descriptors of drugs into their respective image representations. Compared with existing transformation methods, IGTD generates compact image representations with better preservation of feature neighborhood structure. Evaluated on benchmark drug screening datasets, CNNs trained on IGTD image representations of CCLs and drugs exhibit a better performance of predicting anti-cancer drug response than both CNNs trained on alternative image representations and prediction models trained on the original tabular data.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Short-term apartment-level load forecasting using a modified neural network with selected auto-regressive features

Residential electricity load profiles and their diversity have become increasingly important to realize the benefits of Smart or Transactive Energy Networks (TENs). An important element of TENs will be practical, accurate, and implementable residential load forecasting techniques. While there have been many approaches to short-term load forecasting, few have included forecasting for individual households, partly because the high volatility and idiosyncrasies present in individual household load data can pose significant challenges. In this study, we develop a Convolutional Long Short-Term Memory-based neural network with Selected Autoregressive Features (termed a CLSAF model) to improve short-term household electricity load forecasting accuracy by employing three strategies: autoregressive features selection, exogenous features selection, and a “default” state to avoid overfitting at times of high load volatility. We include aggregations of apartments to floor and building level, because utilities may favor transactive approaches that rely on aggregator models, e.g., a cluster of consumers as opposed to an individual. We demonstrate that the CLSAF model, by virtue of its enhanced feature representation and modest computational resources, can accomplish load forecasting in a multi-family residential building across three spatial granularities (individual apartment/household, floor, and building levels), with an accuracy improvement of up to 25% compared to a persistence model. We propose a data screening technique to characterize time-series electricity-load data. This technique is suitable for integration into a TEN ecosystem and allows one to estimate confidence levels of the load forecasts to optimize computational resources and the risks associated with uncertain forecasts.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2020

Domain Separated Density Functional Theory for Reaction Energy Barriers and Optical Excitations

We recently proposed Domain Separated Density Functional Theory (DS-DFT), a framework that allows for the combination of different levels of theory for the computation of the electronic structure of molecules. Here, this work discusses the application of DS-DFT to the computation of transition-state energy barriers and optical absorption spectra. We considered several hydrogen abstraction reactions and optical spectra of molecule/metal cluster systems, including the absorption of individual species such as carbon monoxide, methane, and molecular hydrogen to a Li6 cluster. We present and discuss two domain-separated methods: i), the screened-density approximation (SDA), and, ii), linearly weighted exchange (LWE). We find that SDA, which is applied as a hybridization based on atomic domains, could be useful to computing energy barriers, whereas LWE is suited for the analysis of electronic properties such as ground-state gaps, excitation energies, and oscillator strengths.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2011

Thermal Integration of a Liquid Acquisition Device into a Cryogenic Feed System

Primary objectives of this effort were to define the following: (1) Approaches for quantification of the accumulation of thermal energy within a capillary screen liquid acquisition device (LAD) for a lunar lander upper stage during periods of up to 210 days on the lunar surface, (2) techniques for mitigating heat entrapment, and (3) perform initial testing, data evaluation. The technical effort was divided into the following categories: (1) Detailed thermal modeling of the LAD/feed system interactions using both COMSOL computational fluid device and standard codes, (2) FLOW-3D modeling of bulk liquid to provide interfacing conditions for the LAD thermal modeling, (3) condensation conditioning of capillary screens to stabilize surface tension retention capability, and (4) subscale testing of an integrated LAD/feed system. Substantial progress was achieved in the following technical areas: (1) Thermal modeling and experimental approaches for evaluating integrated cryogen LAD/feed systems, at both the system and component levels, (2) reduced gravity pressure control analyses, (3) analytical modeling and testing for capillary screen conditioning using condensation and wicking, and (4) development of rapid turnaround testing techniques for evaluating LAD/feed system thermal and fluid integration. A comprehensive effort, participants included a diverse cross section of representatives from academia, contractors, and multiple Marshall Space Flight Center organizations.

Hastings, L. J.↗
DOE OSTI2021

Bounds on edge shear layer persistence while approaching the density limit

This paper details the theory of edge shear layer collapse as the density approaches the Greenwald density limit. It significantly extends earlier work, which was restricted in applicability. The zonal shear flow screening length is calculated for banana, plateau and Pfirsch–Schluter regimes. Poloidal field scaling persists in the plateau regime. Neoclassical screening and drift wave–zonal flow dynamics are combined in a theory, which is then reduced to a predator–prey model. Zonal noise, due to incoherent mode coupling, is retained. The threshold condition for edge shear layer collapse is computed, and linked to a critical value of the dimensionless parameter ${\rho }_{\mathrm{s}}/\sqrt{{\rho }_{\mathrm{s}\mathrm{c}}{L}_{n}}$. Here ${\rho }_{s}$ is the ion sound radius, ${\rho }_{sc}$ is the zonal flow screening length and ${L}_{n}$ is the equilibrium density scale length. The limiting initial edge density for shear layer collapse is derived and shown to scale favorably with the plasma current. Here, the results are discussed in light of the density limit and Ohmic phenomenology.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗