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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 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
NASA NTRS1993

Reducing video frame rate increases remote optimal focus time

Twelve observers made best optical focus adjustments to a microscope whose high-resolution pattern was video monitored and displayed first on a National Television System Committee (NTSC) analog color monitor and second on a digitally compressed computer monitor screen at frame rates ranging (in six steps) from 1.5 to 30 frames per second (fps). This was done to determine whether reducing the frame rate affects the image focus. Reducing frame rate has been shown to be an effective and acceptable means of reducing transmission bandwidth of dynamic video imagery sent from Space Station Freedom (SSF) to ground scientists. Three responses were recorded per trial: time to complete the focus adjustment, number of changes of focus direction, and subjective rating of final image quality. It was found that: the average time to complete the focus setting increases from 4.5 sec at 30 fps to 7.9 sec at 1.5 fps (statistical probability = 1.2 x 10(exp -7)); there is no significant difference in the number of changes in the direction of focus adjustment across these frame rates; and there is no significant change in subjectively determined final image quality across these frame rates. These data can be used to help pre-plan future remote optical-focus operations on SSF.

Haines, Richard F.↗
NASA NTRS1997

A Java-Enabled Interactive Graphical Gas Turbine Propulsion System Simulator

This paper describes a gas turbine simulation system which utilizes the newly developed Java language environment software system. The system provides an interactive graphical environment which allows the quick and efficient construction and analysis of arbitrary gas turbine propulsion systems. The simulation system couples a graphical user interface, developed using the Java Abstract Window Toolkit, and a transient, space- averaged, aero-thermodynamic gas turbine analysis method, both entirely coded in the Java language. The combined package provides analytical, graphical and data management tools which allow the user to construct and control engine simulations by manipulating graphical objects on the computer display screen. Distributed simulations, including parallel processing and distributed database access across the Internet and World-Wide Web (WWW), are made possible through services provided by the Java environment.

Reed, John A.↗
NASA NTRS1984

Workplace Design

The Anthropometric Source Book was developed based on Johnson Space Center project of anthropometry, the study of the size, shape and motion characteristics of the human body. Designed primarily for use by NASA, the military services and aerospace contractors, the book was also intended to help non-aerospace engineers, architects, and others engaged in design of clothing, equipment and workplaces. An example of its use by Eastman Kodak Company is the company's application of the data to design efficient, productive and comfortable workplaces for employees in the Rochester, NY processing laboratories. The sourcebook was used to determine such dimensions as leg space, work surface height and thickness, employee reach distances, proper height for computer terminal screen, seat height and knee space.

Source record↗
NASA NTRS1997

BFS Method for Alloys Optimized and Verified for the Study of Ordered Intermetallic Material

The aerospace industry has a need for new metallic alloys that are lightweight and have high strength at elevated temperatures. The BFS (Bozzolo, Ferrante, and Smith) method is a new, computationally efficient and physically sound quantum semi-perturbative approach for describing metals and their defects. Based on a simple interpretation of the alloy formation process that identifies strain and chemical contributions to the energy of the alloy, the method provides an atom-by-atom description of an alloy. Its implementation requires little more than algebra and the solution of transcendental equations. At the NASA Lewis Research Center, we have demonstrated that BFS can investigate the properties of a large number of alloys with a minimum computational effort on low-level computers. This screening allows the selection of the best alloy candidates for a particular application and, therefore, promises large cost savings over current approaches.

Source record↗
DOE OSTI2024

Defect Thermodynamics and Transport Properties of Perovskite and Fluorite Materials for Solid-Oxide and Proton Conducting Oxide Cells Evaluated Based on Density Functional Theory Modeling

Density functional theory based defect thermodynamic modeling was performed to determine the effect of humidity and H2/O2 gas pressure on various defect chemistry and transport properties of perovskite and fluorite oxides for solid-oxide and proton-conducting-oxide cell applications, with inclusion of the electronic-conducting oxides (as electrodes) and insulating oxides (as electrolytes). Automatic defect generation workflow and first-principles charged defect analysis were implemented on NETL Joule supercomputer for modeling defect equilibria and transport properties of insulating oxides as electrolytes in SOCs and proton-conducting ceramic cells. A GNU Octave defect model subroutines were developed to facilitate defect modeling of electronic conducting oxides in a wide range of operating conditions guided by modeling and experiments. The model includes the hydride defect formation reaction under reducing conditions and allows to incorporate nonstoichiometry effects on the defect thermodynamic parameters. The developed model serves as a platform to facilitate fundamental understanding of the defect thermodynamics in SOC oxide materials and can be used as a novel tool in computational materials screening for SOC and other energy applications.

Lee, Yueh-Lin↗
NASA NTRS1991

The energies and structure of X-ray K-absorption edges

Improved screening parameters are employed to compute the K threshold energies E(K) and photoelectric cross sections sigma(K) for the abundant atomic species of the interstellar gas. The E(K)-values for neutral C, N, and O differ from the values currently being employed in X-ray astronomy by several percent. The values are computed in an effective Coulomb field formulation, introducing an 'effective Coulomb' threshold, and convenient formulas are given for the extrapolation of the results to lower energies in the neighborhood of the real threshold energy. Within about 30-200 eV above threshold, the corrected cross sections display structure associated with direct secondary excitation of outer-shell electrons into the continuum. A unified description of this feature of the cross section is introduced, in terms of the secondary threshold energies and core relaxation factors. Both of these factors are computed with the improved screening parameters associated with the one-electron atomic states of the many-electron systems.

Gould, Robert J.↗
DOE OSTI2022

Organic Photovoltaic Efficiency Predictor: Data-Driven Models for Non-Fullerene Acceptor Organic Solar Cells

In the design of organic solar cells, there has been a need for materials with high power conversion efficiencies. Scharber’s model is commonly used to predict efficiency; however, it exhibits poor performance with new non-fullerene acceptor (NFA) devices, since it was designed for fullerene-based devices. In this work, an empirical model is proposed that can be a more accurate alternative for NFA organic solar cells. Additionally, many screening studies use computationally expensive methods. A model based on using semiempirical simplified time-dependent density functional theory (sTD-DFT) as an alternative method can accelerate the calculations and yield a similar accuracy. The models presented in this paper, termed organic photovoltaic efficiency predictor (OPEP) models, have shown significantly lower errors than previous models, with OPEP/B3LYP yielding errors of 1.53% and OPEP/sTD- DFT of 1.55%. As a result, the proposed computational models can be used for the fast and accurate screening of new high-efficiency NFAs/donor pairs.

14 SOLAR ENERGY↗
DOE OSTI2024

In Search of Optimum Fresh-Cut Raw Material: Using Computer Vision Systems as a Sensory Screening Tool for Browning-Resistant Romaine Lettuce Accessions

The popularity of ready-to-eat (RTE) salads has prompted novel technology to prolong the shelf life of their ingredients. Fresh-cut romaine lettuce is widely used in RTE salads; however, its tendency to quickly discolor continues to be a challenge for the industry. Selecting the ideal lettuce accessions for use in RTE salads is essential to ensure maximum shelf life, and it is critical to have a practical way to assess and compare the quality of multiple lettuce accessions that are being considered for use in fresh-cut applications. Thus, in this work we aimed to determine whether a computer vision system (CVS) composed of image acquisition, processing, and analysis could be effective to detect visual quality differences among 16 accessions of fresh-cut romaine lettuce during postharvest storage. The CVS involved a post-capturing color correction, effective image segmentation, and calculation of a browning index, which was tested as a predictor of quality and shelf life of fresh-cut romaine lettuce. The results demonstrated that machine vision software can be implemented to replace or supplement the scoring of a trained panel and instrumental quality measurements. Overall visual quality, a key sensory parameter that determines food preferences and consumer behavior, was highly correlated with the browning index, with a Pearson correlation coefficient of −0.85. Other important sensory decision parameters were also strongly or moderately correlated with the browning index, with Pearson correlation coefficients of −0.84 for freshness, 0.79 for off odor, and 0.57 for browning. The ranking of the accessions according to quality acceptability from the sensory evaluation produced a similar pattern to those obtained with the CVS. This study revealed that multiple lettuce accessions can be effectively benchmarked for their performance as fresh-cut sources via a CVS-based method. Future opportunities and challenges in using machine vision image processing to predict consumer preferences for RTE salad greens is also discussed.

Agriculture↗
DOE OSTI2026

Boron-Based Neutron Scintillator Screen Characterization with X-Rays and Neutrons

Recent work on boron-based neutron scintillator screens suggests these screens can offer superior performance when compared to commonly used screens. Borated neutron scintillator screens perform well in terms of light output (5-6 times greater than a standard Gadox screen) and detection effi-ciency (larger than standard LiF+ZnS screens). However, previously manu-factured boron-based screens have exhibited non-uniform surface coating and a poor mixture between phosphor and converter particles. The objective of this work was to evaluate newly fabricated scintillator screens to deter-mine if enhanced fabrication methods produced a more homogeneous distribution between neutron converter and scintillation phosphor particles. Uniformity of scintillator material deposition was also inspected. This new iteration of screens appeared more uniform than previous generations with the new coating method improving surface chemistry and scintillator material homogeneity. Additionally, a new methodology for screen characterization, involving the correlation of a neutron image taken with a borated scintillator screen to X-ray computed tomography of that same screen, was demonstrated to elucidate a relationship between scintillator screen thickness and relative light output of the screen under neutron exposure. This method suggested that the ideal thickness of scintillator material was ~150 µm to maximize light output of the screen.

36 - MATERIALS SCIENCE↗
DOE OSTI2020

Why Conventional Design Rules for C–H Activation Fail for Open-Shell Transition-Metal Catalysts

The design of selective and active C–H activation catalysts for direct methane-to-methanol conversion is challenging. Bioinspired complexes that form high-valent metal–oxo intermediates capable of hydrogen abstraction and rebound hydroxylation are promising candidates. This promise has made them a target for computational high-throughput screening, typically simplified through the use of linear free energy relationships (LFERs). However, their mid-row transition-metal centers have numerous accessible spin and oxidation states that increase the combinatorial scale of design efforts. Here, we carry out a computational design screen of over 2500 mid-row 3d transition-metal complexes with four metals in numerous spin and oxidation states. We demonstrate the importance of spin/oxidation state in dictating design principles, limiting the generalization of strategies derived for widely studied high-spin Fe(II) catalysts to other metals or spin/oxidation states. Combined assessment of the effect of ligand-field tuning on reaction step energetics and on the identity of the ground state allows us to propose refined design strategies for spin-allowed methane-to-methanol catalysis. We observe weak coupling of energetics and design principles between reaction steps (e.g., oxo formation vs methanol release), meaning that LFERs do not generalize across our larger catalyst set. To rationalize relative reactivity in known catalysts, we instead compute independent reaction energies and propose strategies for further improvements in catalyst design.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Identifying high-impact and high-uncertainty parameters in MiniFuel model predictions

The MiniFuel irradiation platform at Oak Ridge National Laboratory's High Flux Isotope Reactor (HFIR) is a flexible, high-throughput separate effects test capability. Finite element thermal models are relied upon to design MiniFuel experiments and to achieve experimental objectives. Recent reports show good agreement in the model prediction of target fuel temperatures, but as the capability of the experiments is extended to higher temperatures, the uncertainty in the model predictions must be quantified. To that end, high-impact, high-uncertainty parameters that contribute the most uncertainty to the model are identified. The uncertainty quantification was accomplished through a series of screening and sensitivity analyses. The first analysis utilizes the method of Morris to perform a computationally efficient preliminary screening that considers uncertainty in a large number of the model inputs. The most important parameters identified in the Morris screening study were then considered in a Sobol sensitivity analysis that more robustly ranks and quantifies the uncertainty associated with each parameter. From these analyses, it was determined that thermal contact conductance between components is the parameter that contributes the highest uncertainty. The estimated uncertainty of the MiniFuel model fuel temperature predictions is ±80 °C in the removable beryllium and ±40 °C in the vertical experiment facilities. In conclusion, the framework established by the series of sensitivity analyses presented herein could easily be adapted to fit the needs of accelerated fuel qualification processes.

Fuel, Irradiation↗
DOE OSTI2025

Structure and Synthesizability of Iron–Sulfur Metal–Organic Frameworks

Sulfur-based metal–organic frameworks (MOFs) and coordination polymers (CPs) are an emerging class of hybrid materials that have received growing attention due to their magnetic, conductive, and catalytic properties with potential applications in electrocatalysis and energy storage. In this work, we report a high-throughput virtual screening protocol to predict the synthesizability of candidate metal–sulfur MOFs/CPs by computing the thermodynamically stable structures resulting from a particular combination of metal cluster, linker, cation, and synthetic conditions. Free energies are computed by using all-atom classical mechanical thermodynamic integration. Low-free-energy structures are refined using ab initio density functional theory, and pair distribution functions and powder X-ray diffraction patterns are calculated to complement and guide experimental structure determination. We validate the computational approach by retrospective predictions of the stable structure produced by experimental syntheses, and a subsequent screen predicts Fe 4 S 4 -BDT–TPP as a new thermodynamically stable one-dimensional (1D) CP comprising a redox-active Fe 4 S 4 cluster, a 1,4-benzenedithiolate (BDT) linker, and a tetraphenylphosphonium (TPP) countercation. Furthermore, this material is experimentally synthesized, and the 1D chain structure of the crystal is confirmed using microcrystal electron diffraction. The computational screening pipeline is generically transferable to neutral and ionic MOFs/CPs comprising arbitrary metal clusters, linkers, cations, and synthetic conditions, and we make it freely available as an open source tool to guide and accelerate the discovery and engineering of novel porous materials.

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

Exploring solvation structure and transport behavior for rational design of advanced electrolytes for next generation of lithium batteries

The efficacy of electrolytes significantly affects battery performance, leading to the development of several strategies to enhance them. Despite this, the understanding of solvation structure remains inadequate. It is imperative to understand the structure–property–performance relationship of electrolytes using diverse techniques. Here, this review explores the recent advancements in electrolyte design strategies for high capacity, high-voltage, wide-temperature, fast-charging, and safe applications. To begin, the current state-of-the-art electrolyte design directions are comprehensively reviewed. Subsequently, advanced techniques and computational methods used to understand the solvation structure are discussed. Additionally, the importance of high-throughput screening and advanced computation of electrolytes with the help of machine learning is emphasized. Finally, future horizons for studying electrolytes are proposed, aimed at improving battery performance and promoting their application in various fields by enhancing the microscopic understanding of electrolytes.

25 ENERGY STORAGE↗
DOE OSTI2022

Drugsniffer: An Open Source Workflow for Virtually Screening Billions of Molecules for Binding Affinity to Protein Targets

The SARS-CoV2 pandemic has highlighted the importance of efficient and effective methods for identification of therapeutic drugs, and in particular has laid bare the need for methods that allow exploration of the full diversity of synthesizable small molecules. While classical high-throughput screening methods may consider up to millions of molecules, virtual screening methods hold the promise of enabling appraisal of billions of candidate molecules, thus expanding the search space while concurrently reducing costs and speeding discovery. Here, we describe a new screening pipeline, called drugsniffer, that is capable of rapidly exploring drug candidates from a library of billions of molecules, and is designed to support distributed computation on cluster and cloud resources. As an example of performance, our pipeline required ~40,000 total compute hours to screen for potential drugs targeting three SARS-CoV2 proteins among a library of ~3.7 billion candidate molecules.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Fast and Accurate Machine Learning Strategy for Calculating Partial Atomic Charges in Metal–Organic Frameworks

Computational high-throughput screening using molecular simulations is a powerful tool for identifying top-performing metal–organic frameworks (MOFs) for gas storage and separation applications. Accurate partial atomic charges are often required to model the electrostatic interactions between the MOF and the adsorbate, especially when the adsorption involves molecules with dipole or quadrupole moments such as water and CO 2 . Although ab initio methods can be used to calculate accurate partial atomic charges, these methods are impractical for screening large material databases because of the high computational cost. We developed a random forest machine learning model to predict the partial atomic charges in MOFs using a small yet meaningful set of features that represent both the elemental properties and the local environment of each atom. The model was trained and tested on a collection of about 320 000 density-derived electrostatic and chemical (DDEC) atomic charges calculated on a subset of the Computation-Ready Experimental Metal–Organic Framework (CoRE MOF-2019) database and separately on charge model 5 (CM5) charges. The model predicts accurate atomic charges for MOFs at a fraction of the computational cost of periodic density functional theory (DFT) and is found to be transferable to other porous molecular crystals and zeolites. In conclusion, a strong correlation is observed between the partial atomic charge and the average electronegativity difference between the central atom and its bonded neighbors.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2018

High Performance Space Computing with System-on-Chip Instrument Avionics for Space-based Next Generation Imaging Spectrometers (NGIS).

The emergent technology of system-on-chip (SoC) devices promises lighter, smaller, cheaper, and more capable and reliable space electronic systems that could help to unveil some of the most treasured secrets in our universe. This technology is an improvement over the technology that is currently used in space applications, which lags behind stateof-the-art commercial-off-the-shelf (COTS) equipment by several generations. SoC technology integrates all computational power required by next-generation space exploration science instruments onto a single chip. This presentation will describe a Xilinx Zynq-based data acquisition, cloud-screening and compression computing system that has been developed at the Jet Propulsion Laboratory (JPL) for JPL’s Next Generation Imaging Spectrometers (NGIS). The Xilinx Zynq-based Alpha Data hardware assembly fits into a 120mm by 190m by 40mm assembly and uses 9 watts at peak performance. The computing element is a Xilinx Zynq Z7045Q which includes a Kintex-7 FPGA (equivalent to 3 RAD Virtex5 FPGAs in terms of logic cell resources) and dual-core ARM Cortex-A9 Processors (equivalent to 10 RAD750 Power PCs in term of processing capability).

Smith, Adam↗
NASA NTRS2018

High Performance Space Computing with System-on-Chip Instrument Avionics for Space-based Next Generation Imaging Spectrometers (NGIS).

The emergent technology of system-on-chip (SoC) devices promises lighter, smaller, cheaper, and more capable and reliable space electronic systems that could help to unveil some of the most treasured secrets in our universe. This technology is an improvement over the technology that is currently used in space applications, which lags behind state-of-the-art commercial-off-the-shelf (COTS) equipment by several generations. SoC technology integrates all computational power required by next-generation space exploration science instruments onto a single chip. This presentation will describe a Xilinx Zynq-based data acquisition, cloud-screening and compression computing system that has been developed at the Jet Propulsion Laboratory (JPL) for JPL’s Next Generation Imaging Spectrometers (NGIS). The Xilinx Zynq-based Alpha Data hardware assembly fits into a 120mm by 190m by 40mm assembly and uses 9 watts at peak performance. The computing element is a Xilinx Zynq Z7045Q which includes a Kintex-7 FPGA (equivalent to 3 RAD Virtex5 FPGAs in terms of logic cell resources) and dual-core ARM Cortex-A9 Processors (equivalent to 10 RAD750 Power PCs in term of processing capability).

Dolinar, Sam↗