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Results for “Screening design”

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 271 records · Page 15
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Deep reinforcement learning for predicting kinetic pathways to surface reconstruction in a ternary alloy

Abstract The majority of computational catalyst design focuses on the screening of material components and alloy composition to optimize selectivity and activity for a given reaction. However, predicting the metastability of the alloy catalyst surface at realistic operating conditions requires an extensive sampling of possible surface reconstructions and their associated kinetic pathways. We present CatGym, a deep reinforcement learning (DRL) environment for predicting the thermal surface reconstruction pathways and their associated kinetic barriers in crystalline solids under reaction conditions. The DRL agent iteratively changes the positions of atoms in the near-surface region to generate kinetic pathways to accessible local minima involving changes in the surface compositions. We showcase our agent by predicting the surface reconstruction pathways of a ternary Ni 3 Pd 3 Au 2 (111) alloy catalyst. Our results show that the DRL agent can not only explore more diverse surface compositions than the conventional minima hopping method, but also generate the kinetic surface reconstruction pathways. We further demonstrate that the kinetic pathway to a global minimum energy surface composition and its associated transition state predicted by our agent is in good agreement with the minimum energy path predicted by nudged elastic band calculations.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Genetic Selection for Context-Dependent Stochastic Phenotypes: Sp1 and TATA Mutations Increase Phenotypic Noise in HIV-1 Gene Expression

The sequence of a promoter within a genome does not uniquely determine gene expression levels and their variability; rather, promoter sequence can additionally interact with its location in the genome, or genomic context, to shape eukaryotic gene expression. Retroviruses, such as human immunodeficiency virus-1 (HIV), integrate their genomes into those of their host and thereby provide a biomedically-relevant model system to quantitatively explore the relationship between promoter sequence, genomic context, and noise-driven variability on viral gene expression. Using an in vitro model of the HIV Tat-mediated positive-feedback loop, we previously demonstrated that fluctuations in viral Tattransactivating protein levels generate integration-site-dependent, stochastically-driven phenotypes, in which infected cells randomly ‘switch’ between high and low expressing states in a manner that may be related to viral latency. Here we extended this model and designed a forward genetic screen to systematically identify genetic elements in the HIV LTR promoter that modulate the fraction of genomic integrations that specify ‘Switching’ phenotypes. Our screen identified mutations in core promoter regions, including Sp1 and TATA transcription factor binding sites, which increased the Switching fraction several fold. By integrating single-cell experiments with computational modeling, we further investigated the mechanism of Switching-fraction enhancement for a selected Sp1 mutation. Our experimental observations demonstrated that the Sp1 mutation both impaired Tat-transactivated expression and also altered basal expression in the absence of Tat. Computational analysis demonstrated that the observed change in basal expression could contribute significantly to the observed increase in viral integrations that specify a Switching phenotype, provided that the selected mutation affected Tat-mediated noise amplification differentially across genomic contexts. Our study thus demonstrates a methodology to identify and characterize promoter elements that affect the distribution of stochastic phenotypes over genomic contexts, and advances our understanding of how promoter mutations may control the frequency of latent HIV infection.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2017

A New Superalloy Enabling Heavy Duty Gas Turbine Wheels for Improved Combined Cycle Efficiency

The drive to increase combined cycle turbine efficiency from 62% to 65% for the next-generation advanced cycle requires a new heavy duty gas turbine wheel material capable of operating at 1200°F and above. Current wheel materials are limited by the stability of their major strengthening phase (gamma double prime), which coarsens at temperatures approaching 1200°F, resulting in a substantial reduction in strength. More advanced gamma prime superalloys, such as those used in jet engine turbine disks, are also not suitable due to size constraints; the gamma prime phase overages during the slow cooling rates inherent in processing thick-section turbine wheels. The current program addresses this need by screening two new alloy design concepts. The first concept exploits a gamma prime/gamma double prime coprecipitation reaction. Through manipulation of alloy chemistry, coprecipitation is controlled such that gamma double prime is used only to slow the growth of gamma prime during slow cooling, preventing over-aging, and allowing for subsequent heat treatment to maximize strength. In parallel, phase field modeling provides fundamental understanding of the coprecipitation reaction. The second concept uses oxide dispersion strengthening to improve on two existing alloys that exhibit excellent hold time fatigue crack growth resistance, but have insufficient strength to be considered for gas turbine wheels. Mechanical milling forces the dissolution of starting oxide powders into a metal matrix allowing for solid state precipitation of new, nanometer scale oxides that are effective at dispersion strengthening.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Summary of Results for Idaho Accelerator Center (IAC) Experiments with Compact Electron Permanent Magnet Spectrometer (CEPMS)

The Compact Electron Permanent Magnet Spectrometer (CEPMS) shown in Figure 2 consists of collimation at the electron beam entrance, a vacuum chamber for beam transport and a removable 60 degree sector magnet constructed by SABR Enterprises (Ref 2) that is used to momentum analyze the incoming electron beam. There are electron detection planes located perpendicular to straight through and the 60 degree trajectory ports. The planes are designed to accept phosphor screens for time integrated measurements. The screens can be replaced by scintillator for time resolved measurements using gated or streak cameras. The length of the spectrometer along the beamline without the collimator is about 400mm (14”). The spectrometer requires no power supply with controls for cycling or cooling for the magnet. The entire assembly, with magnet installed, weighs about 35kg (75lbs) Figure 3 depicts central and extreme trajectories through the spectrometer for various electron energies. The chamber accommodates a +/-50mm wide detection field relative to the center trajectory. Trajectories with larger momentum (energy) are bent the least. Since the permanent magnet slides off and on with reference to the upstream edge of the vacuum chamber, it can be adjusted to various positions to slightly increase or decrease the central energy thereby changing the range of available energies. Figure 4 shows the effect of changing the location of the permanent magnet on the electron trajectory. A small inward change in r produces a longer trajectory in the magnet therefore, the same energy trajectory is bent more.

43 PARTICLE ACCELERATORS↗
DOE OSTI2021

Big Adaptive Rotor Phase I Final Report

The Big Adaptive Rotor (BAR) project was initiated by the U.S. Department of Energy (DOE) in 2018 with the goal of identifying novel technologies that can enable large (>100 meter [m]) blades for low-specific-power wind turbines. Five distinct tasks were completed to achieve this goal: 1. Assessed the trends, impacts, and value of low-specific-power wind turbines; 2. Developed a wind turbine blade cost-reduction road map study; 3. Completed research-and-development opportunity screening; 4. Performed detailed design and analysis; and, 5. Assessed low-cost carbon fiber. These tasks were completed by the national laboratory team consisting of Sandia National Laboratories (Sandia), the National Renewable Energy Laboratory (NREL), and Lawrence Berkeley National Laboratory.

17 WIND ENERGY↗
DOE OSTI2025

Descriptors for Cu facets for CO2 reduction reaction activity

Computation screening is crucial for designing efficient electrochemical catalysts for carbon dioxide (CO2R) reduction to valuable hydrocarbons and oxygenates. Herein, leveraging density functional theory calculations of the CO adsorption energy ΔE_CO on seventeen Cu terminations, we discover a strong linear correlation between ΔE_CO and the recently experimentally measured CO2R electrochemical currents (ACS Catal. 2022, 12, 11, 6578–6588). Examining the ab initio thermodynamics of the early critical intermediates CO*, COH*, and CHO*, we find that CO* → CHO* is the thermodynamically preferred step, and notably shows a volcano trend with the experimental currents where the maximum CO2R current corresponds to the moderate CHO* formation energy. Importantly, we show that increasing the step and kink density of the Cu termination not only enhances CO adsorption strength but also modulates the CO* → CHO* pathway, as respectively exemplified in the (941) and (741) facets. We also explain why (741) is exceptional with high CO2R activity as measured experimentally due to its relatively low activity toward the hydrogen evolution reaction compared with the other Cu surfaces. Beyond the general CO adsorption energy that only shows a linear trend with CO2R activity, we show that the reaction CO* → CHO* free energy is a descriptor that displays a volcano relationship with the overall CO2R activity on Cu facets.

machine learning↗
DOE OSTI2025

Fabrication and Evaluation of Large Alumina Crucibles by Vat Photopolymerization Additive Manufacturing for High-Temperature Actinide Chemistry

Additive manufacturing (AM) offers opportunities to advance the design and function of ceramic tooling in high temperature actinide pyrochemistry. In technical ceramics such as alumina, conventional forming techniques often restrict design flexibility and can limit experimental progress. In this study, we investigate the use of vat photopolymerization (VP) with commercial resins to fabricate large-scale alumina crucibles, reaching dimensions up to 125 mm, which is significantly larger than typically reported for dense VP ceramics. Notably, these additively manufactured components are produced using consumer-grade hardware, which limits process control, but offers significant upside in scalability and accessibility. Using microscopy and X-ray computed tomography, the VP alumina parts have high bulk densities above 95%, but also the prevalence of AM-induced artifacts and surface defects. Mechanical testing showed these defects to significantly reduce flexural strength and compromise part reliability. Electrorefining trials under sustained exposure to molten salts and metals reveal mixed results, with the AM material exhibiting high chemical compatibility, but mechanical failures due to the reduced strength were prevalent. Our findings illustrate both the promise and current limitations of AM ceramics for actinide chemistry, and point toward future improvements in process optimization, design strategies, and part screening to enhance performance and reliability.

Materials science↗
NASA NTRS1983

Development of a large scale bipolar NiH2 battery

The bipolar battery concept, developed in cooperation with NASA, is described in the context of the advantages afforded by near-term IPV and CVP cell technology. The projected performance, development requirements, and a possible approach to bipolar battery design are outlined. Consideration is given to packaging electrodes within a common hydrophobic plastic frame, electrode technology that involves a photochemically etched 0.1 mm thick nickel substrate coated with a 10 mg/sq cm mixture of platinum powder and TFE30, and an electrode design that eliminates the screen and doubles the electrode thickness (from the currently used 0.8 mm) while retaining the active material loading of 1.6-1.8 gm/cu cm. Also covered are thermal management, and electrolyte and oxygen management. It is concluded that a high voltage, high capacity, bipolar NiH2 cell can be configured with proper development for use in large power systems, and that it can provide considerable weight savings.

Adler, E.↗
NASA NTRS1991

Space environmental effects on coated optics

Several multilayer coated mirror designs developed for potential space applications were tested on the Long Duration Exposure Facility (LDEF) along with single layer witness coatings deposited on fused silica and a coated CaF2 window. Performance requirements included high mirror reflectivity, low absorption, low scatter, environmental durability, and radiation hardness. The designs were selected in screening tests using combined electron, proton, and simulated solar UV radiation. The purpose of the space test was to validate the above test results and determine the effects of atomic oxygen and contamination on mirror performance.

Donovan, T. M.↗
NASA NTRS1992

Scale effects on the transverse tensile strength of graphite epoxy composites

The influence of material volume on the transverse tensile strength of AS4/3501-6 graphite epoxy composites was investigated. Tensile tests of 90 degree laminates with 3 different widths and 5 different thicknesses were conducted. A finite element analysis was performed to determine the influence of the grip on the stress distribution in the coupons and explain the tendency for the distribution of failure locations to be skewed toward the grip. Specimens were instrumented with strain gages and extensometers to insure good alignment and to measure failure strains. Data indicated that matrix dominated strength properties varied with the volume of material that was stressed, with the strength decreasing as volume increased. Transverse strength data were used in a volumetric scaling law based on Weibull statistics to predict the strength of 90 degree laminates loaded in three point bending. Comparisons were also made between transverse strength measurements and out-of-plane interlaminar tensile strength measurements from curved beam bending tests. The significance of observed scale effects on the use of tests for material screening, quality assurance, and design allowables is discussed.

Obrien, T. Kevin↗
NASA NTRS2003

Countermeasure Evaluation and Validation Project (CEVP) Database Requirement Documentation

The initial focus of the project by the JSC laboratories will be to develop, test and implement a standardized complement of integrated physiological test (Integrated Testing Regimen, ITR) that will examine both system and intersystem function, and will be used to validate and certify candidate countermeasures. The ITR will consist of medical requirements (MRs) and non-MR core ITR tests, and countermeasure-specific testing. Non-MR and countermeasure-specific test data will be archived in a database specific to the CEVP. Development of a CEVP Database will be critical to documenting the progress of candidate countermeasures. The goal of this work is a fully functional software system that will integrate computer-based data collection and storage with secure, efficient, and practical distribution of that data over the Internet. This system will provide the foundation of a new level of interagency and international cooperation for scientific experimentation and research, providing intramural, international, and extramural collaboration through management and distribution of the CEVP data. The research performed this summer includes the first phase of the project. The first phase of the project is a requirements analysis. This analysis will identify the expected behavior of the system under normal conditions and abnormal conditions; that could affect the system's ability to produce this behavior; and the internal features in the system needed to reduce the risk of unexpected or unwanted behaviors. The second phase of this project have also performed in this summer. The second phase of project is the design of data entry screen and data retrieval screen for a working model of the Ground Data Database. The final report provided the requirements for the CEVP system in a variety of ways, so that both the development team and JSC technical management have a thorough understanding of how the system is expected to behave.

Shin, Sung Y.↗
NASA NTRS2003

Design, Build and Qualification of 28 Volt Lithium-Ion battery

Contents include the following: 1. GSFC performance specifications requirements. 2. AEA philosophy: battery configuration. 3. AEA battery design: SONY cell, cell screening, 20Ah and 60Ah. 4. Testing: 20Ah battery qualification (environmental); 60Ah battery LEO life cycle. 5. Conclusion.: summary and lessons learned.

Curzon, D.↗
NASA NTRS2012

Materials Selection for Aerospace Systems

A systematic design-oriented, five-step approach to material selection is described: 1) establishing design requirements, 2) material screening, 3) ranking, 4) researching specific candidates and 5) applying specific cultural constraints to the selection process. At the core of this approach is the definition performance indices (i.e., particular combinations of material properties that embody the performance of a given component) in conjunction with material property charts. These material selection charts, which plot one property against another, are introduced and shown to provide a powerful graphical environment wherein one can apply and analyze quantitative selection criteria, such as those captured in performance indices, and make trade-offs between conflicting objectives. Finding a material with a high value of these indices maximizes the performance of the component. Two specific examples pertaining to aerospace (engine blades and pressure vessels) are examined, both at room temperature and elevated temperature (where time-dependent effects are important) to demonstrate the methodology. The discussion then turns to engineered/hybrid materials and how these can be effectively tailored to fill in holes in the material property space, so as to enable innovation and increases in performance as compared to monolithic materials. Finally, a brief discussion is presented on managing the data needed for materials selection, including collection, analysis, deployment, and maintenance issues.

Arnold, Steven M.↗
NASA NTRS2018

MODIS Solar Diffuser Degradation Determination and Its Spectral Dependency

This study presents a modeling approach to improve solar diffuser (SD) degradation determination from SD stability monitor (SDSM) measurements. The MODIS instrument uses a SDto calibrate its reflective solar bands (RSBs) on-orbit. Due to the imperfectly designed SDSM sun view screen, the SD reflectance tracked by SDSM has large noise. The SDSM measurements noise is spectrally coherent and can be minimized by normalizing measurements to the least degradeddetector 9 (936 nm). In this study, a SD degradation model is used to determine the SDdegradation's wavelength dependency and the detector 9 degradation is estimated by the model solution.The results show the SD degradations measured at 6 SDSM detectors (554 _ 936 nm) have stable relationships, where the degradation is inversely proportion to 1/wavelength^4. The model estimated SD degradation at SDSM detector 9 wavelength (936 nm) is ~0.9% from 2002 to 2018.Based on the SD degradation model solution, the SD degradation at short/mid wave bands are estimated to improve short/mid wave bands calibration. The model can also be used to improve interpolating SD degradation at SDSM detectors to RSB wavelengths. Compared to linear interpolation, bands 9 and 10 show the largest differences of up to 0.3 and 0.4% respectively. These differences directly impact the calibration coefficients of these bands.

radiometric calibration↗
NASA NTRS2020

Computational Design of Eutectic Molten Salt Mixtures: What Can Thermodynamic Models Do?

In the search for efficient energy storage battery technologies, designing stable electrolytes has been a long-standing challenge. Electrolytes based on molten salt eutectics are known for their stability with minimum parasitic reactions when compared to their widely used organic counterparts. However, the operating temperatures of these molten salt electrolyte-based batteries are dictated by the melting point of the eutectic mixtures. Design and high throughput screening of low melting temperature eutectic molten salt mixtures have been hindered by the lack of computational models. In this work, we develop thermodynamic models to predict the eutectic points of several molten salt mixtures. The framework of the COSMO-SAC model is used for the predictions and is compared with experimental data and other thermodynamic approaches. Rapid thermodynamics-based approaches, as shown in this study, can accelerate the discovery of new materials, complementing experimental techniques.

Ashwin Ravichandran↗
DOE OSTI2013

Theoretical Prediction and Experimental Realization of Missing Materials

Many chemically reasonable inorganic materials are missing from databases or literature. Two possible reasons are: (1) these materials are unstable; (2) they have been simply overlooked. Here we applied Inverse Design approach to systematically screen V-IX-IV group of 45 ternary ABX materials. High-throughput theory revealed 9 hitherto missing stable materials in this family. Combinatorial experiment synthesized one of them TaCoSn and discovered another one TaCo2Sn, the first two reported ternaries in this chemical system. This example illustrates the promise of computationally driven experimental inorganic materials chemistry.

36 MATERIALS SCIENCE↗
DOE OSTI2024

De novo design of drug-binding proteins with predictable binding energy and specificity

The de novo design of small molecule–binding proteins has seen exciting recent progress; however, high-affinity binding and tunable specificity typically require laborious screening and optimization after computational design. We developed a computational procedure to design a protein that recognizes a common pharmacophore in a series of poly(ADP-ribose) polymerase–1 inhibitors. One of three designed proteins bound different inhibitors with affinities ranging from <5 nM to low micromolar. X-ray crystal structures confirmed the accuracy of the designed protein-drug interactions. Molecular dynamics simulations informed the role of water in binding. Binding free energy calculations performed directly on the designed models were in excellent agreement with the experimentally measured affinities. We conclude that de novo design of high-affinity small molecule–binding proteins with tuned interaction energies is feasible entirely from computation.

Science & Technology - Other Topics↗