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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 541 records · Page 30
All sourcesNASA NTRSDOE OSTI
NASA NTRSDate not supplied

High-Fidelity Simulations of HyMETS Arc-Jet Flows for PICA-N Modeling

Arc-jet testing is a fundamental tool in the screening of thermal protection systems under atmospheric entry conditions. In this work, high-fidelity computational fluid dynamics simulations coupled with machine learning methods for the Hypersonic Materials Environmental Test System arc-jet facility have been carried out. This effort improves the MEDLI-2 data reconstruction fidelity by understanding the impact of the NuSil coating over the PICA thermocouple plugs. Thermochemical non-equilibrium models are employed to simulate the flows inside the arc-jet nozzle and chamber and machine learning techniques are used to calibrate the arc-jet inflow conditions. The material response is simulated with the recession and in-depth numerical results compared to experimental measurements.

STMD↗
NASA NTRSDate not supplied

High-Throughput Screening of Li Solid-State Electrolytes With Bond Valence Methods and Graph Neural Networks

Li-based solid-state electrolyte (Li-SSE) materials enable safer, all-solid-state batteries but the computational search for candidates with favorable stability and Li-ion conductivity is challenging due to the size of the search space and the cost of evaluating transport properties with ab initio methods. We present a high-throughput screening approach for Li-SSE materials using a combination of bond-valence methods and graph neural networks. We demonstrate the screening approach with a dataset containing tens of thousands of Li-containing compounds. Furthermore, we combine the machine-learning screening procedure with an isovalent substitution scheme to generate and screen additional Li SSE candidates beyond existing databases. Finally, we discuss relative importances of geometric and bond-valence quantities in the training of graph neural networks, providing insight for future modeling of ionic conductivity in Li-SSE materials.

Materials discovery↗
DOE OSTI2025

Catalytic Activity of an Ensemble of Sites for CO 2 Hydrogenation to Methanol on a ZrO 2 -on-Cu Inverse Catalyst

The significant increase in CO 2 emissions from heavy fossil fuel utilization has raised serious concerns, highlighting the need for effective methods to convert CO 2 into value-added chemicals. Here, in this work, we report a computational investigation on the catalytic activity of ZrO 2 -on-Cu inverse catalysts for CO 2 hydrogenation to methanol, considering highly dispersed ZrO 2 trimers on Cu (111). Such clusters present a large ensemble of formate-containing configurations, Zr 3 O n (OH) m (OCHO) l , making the evaluation of the catalytic activity very challenging. We found that the sites on the various catalyst configurations exhibit markedly different activities for formate hydrogenation, despite their similar free energy and composition. To understand these differences in reactivity, we examined the structural and electronic nature of the low free-energy catalyst configurations and identified that the energy of the lowest unoccupied orbital of the reacting formate, modified by its binding with the catalytic site, is a descriptor for the reaction energy of the formate hydrogenation step. From there, we screened an ensemble of catalyst structures using this descriptor to predict highly active metastable catalyst configurations and computed the reaction pathways and transition states for formate hydrogenation. From this investigation, we distinguished reactive from nonreactive sites and formate species on the ZrO 2 /Cu inverse catalyst based on structural and electronic features. We showed that rare metastable configurations control the activity. Additionally, an efficient method for examining the reactivity of a large number of coexisting catalyst structures was developed.

catalysts↗
NASA NTRSDate not supplied

Screening of Li-Based Solid Electrolytes Using Bond-Valence Methods and Graph Neural Networks

Li-based solid-state electrolyte (Li-SSE) materials enable safer, all-solid-state batteries but the computational search for candidates with favorable stability and Li-ion conductivity is challenging due to the size of the search space and the cost of evaluating transport properties with ab initio methods. We present a high-throughput screening approach for Li-SSE materials using a combination of bond-valence methods and graph neural networks. We demonstrate the screening approach with a dataset containing tens of thousands of Li-containing compounds. Furthermore, we combine the machine-learning screening procedure with an isovalent substitution scheme to generate and screen additional Li SSE candidates beyond existing databases. Finally, we discuss relative importances of geometric and bond-valence quantities in the training of graph neural networks, providing insight for future modeling of ionic conductivity in Li-SSE materials.

Materials discovery↗
NASA NTRS1970

Man-machine interactive system simplifies computer-aided circuit design

Langley interactive computerized circuit analysis capability /LICCA/ enables designer to draw electronic circuit diagrams on cathode ray tube screen. This information is submitted as input to user-selected circuit analysis program. LICCA accommodates binary logic circuits and circuits with discrete components, and monitors operator's instructions to detect errors.

Bavuso, S. J.↗
NASA NTRS2011

Social-Cognitive Biases in Simulated Airline Luggage Screening

This study illustrated how social cognitive biases affect the decision making process of air1ine luggage screeners. Participants (n = 96) performed a computer simulated task to detect hidden weapons in 200 x-ray images of passenger luggage. Participants saw each image for two (high time pressure) or six seconds (low time pressure). Participants observed pictures of the "passenger" who owns the luggage . The "pre-anchor group" answered questions about the passenger before the luggage image appeared, the "post-snchor" group answered questions after the luggage appeared, and the "no-anchor group" answered no questions. Participants either stopped or did not stop the bag. and rated their confidence in their decision. Participants under high time pressure had lower hit rates and higher false alarms, Significant differences between the pre-, no-, and post-anchor groups were based on the gender and race of the passengers. Participants had higher false alarm rates in response to male than female passengers.

Brown, Jeremy R.↗
NASA NTRS2008

A Computational Approach for Model Update of an LS-DYNA Energy Absorbing Cell

NASA and its contractors are working on structural concepts for absorbing impact energy of aerospace vehicles. Recently, concepts in the form of multi-cell honeycomb-like structures designed to crush under load have been investigated for both space and aeronautics applications. Efforts to understand these concepts are progressing from tests of individual cells to tests of systems with hundreds of cells. Because of fabrication irregularities, geometry irregularities, and material properties uncertainties, the problem of reconciling analytical models, in particular LS-DYNA models, with experimental data is a challenge. A first look at the correlation results between single cell load/deflection data with LS-DYNA predictions showed problems which prompted additional work in this area. This paper describes a computational approach that uses analysis of variance, deterministic sampling techniques, response surface modeling, and genetic optimization to reconcile test with analysis results. Analysis of variance provides a screening technique for selection of critical parameters used when reconciling test with analysis. In this study, complete ignorance of the parameter distribution is assumed and, therefore, the value of any parameter within the range that is computed using the optimization procedure is considered to be equally likely. Mean values from tests are matched against LS-DYNA solutions by minimizing the square error using a genetic optimization. The paper presents the computational methodology along with results obtained using this approach.

Horta, Lucas G.↗
DOE OSTI2022

Transmission Constraint Screening for Production Cost Modeling at Scale

Transmission constraint calculation and screening, for both unit commitment and economic dispatch, is a critical feature of a performant solution method, but one that is often overlooked in the literature. In this talk, we will discuss the transmission constraint calculation and screening algorithm implemented in the open-source Egret package for electrical grid optimization and compare it against the more straightforward approach Egret originally implemented. Finally, we discuss the implications for transmission constraint sharing within a production cost modeling simulation.

DCOPF↗
DOE OSTI2021

Effects on the Ocular Surface from Reading on Different Smartphone Screens: A Prospective Randomized Controlled Study

The purpose of this study was to investigate the influence of smartphone reading on the ocular surface and to compare the various effects of different screens and light conditions on the ocular surface. One hundred nineteen volunteers were randomly divided into: light + organic light‐emitting diode (OLED), light + electronic ink (eINK), dark + OLED, and dark + eINK. Ocular surface examinations, including noninvasive break‐up time (NIBUT), noninvasive keratograph tear meniscus height (NIKTMH), ocular redness, fluorescein break‐up time (FBUT), corneal fluorescein staining, meibomian gland assessment, Schirmer I Test, and blinking frequency, were performed before and after a reading task. Symptoms were evaluated using the Ocular Surface Disease Index (OSDI) and Computer Vision Syndrome Questionnaire (CVS‐Q). NIBUT and FBUT were decreased statistically significantly after participants read on an OLED screen for 2 hours compared with the baseline in light and dark environments, whereas no statistically significant decrease was observed on an eINK screen. NIKTMH was statistically significantly decreased after reading on an OLED screen in light and dark settings, and the eINK screen had a lesser effect on NIKTMH. An obvious increase in the ocular redness, OSDI and CVS‐Q scores was observed after reading on an OLED screen, whereas the eINK screen had a lesser effect on these indicators. Blink rate increased gradually in OLED subgroups during the reading task, whereas no statistically significant difference was observed in the eINK subgroups. Our research suggested that reading on an OLED screen can cause ocular surface disorder and obvious subjective discomfort, whereas reading on an eINK screen can minimize ocular surface disorder in both dark and light environments.

Yuan, Kelan↗
DOE OSTI2023

Machine learning unifies flexibility and efficiency of spinodal structure generation for stochastic biomaterial design

Abstract Porous biomaterials design for bone repair is still largely limited to regular structures (e.g. rod-based lattices), due to their easy parameterization and high controllability. The capability of designing stochastic structure can redefine the boundary of our explorable structure–property space for synthesizing next-generation biomaterials. We hereby propose a convolutional neural network (CNN) approach for efficient generation and design of spinodal structure—an intriguing structure with stochastic yet interconnected, smooth, and constant pore channel conducive to bio-transport. Our CNN-based approach simultaneously possesses the tremendous flexibility of physics-based model in generating various spinodal structures (e.g. periodic, anisotropic, gradient, and arbitrarily large ones) and comparable computational efficiency to mathematical approximation model. We thus successfully design spinodal bone structures with target anisotropic elasticity via high-throughput screening, and directly generate large spinodal orthopedic implants with desired gradient porosity. This work significantly advances stochastic biomaterials development by offering an optimal solution to spinodal structure generation and design.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Relativistic nonorthogonal configuration interaction: application to L 2,3 -edge X-ray spectroscopy

In this article, we develop a relativistic exact-two-component nonorthogonal configuration interaction (X2C-NOCI) for computing L-edge X-ray spectra. This article to our knowledge is the first time NOCI has been used for relativistic wave functions. A set of molecular complexes, including SF 6 , SiCl 4 and [FeCl 6 ] 3– , are used to demonstrate the accuracy and computational scaling of the X2C-NOCI method. Here, our results suggest that X2C-NOCI is able to satisfactorily capture the main features of the L 2,3 -edge X-ray absorption spectra. Excitations from the core require a large amount of orbital relaxation to yield reasonable energies and X2C-NOCI allows us to treat orbital optimization explicitly. However, the cost of computing the nonorthogonal coupling is higher than in conventional CI. Here, we propose an improved integral screening using overlap-scaled density combined with a continuous measure of the generalized Slater–Condon rules that allows us to estimate if an element is zero before attempting a two-electron integral contraction.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Simulations of effects of fiber rigidity on wet press

A previously developed lattice-Boltzmann lattice-spring method is applied to simulate a wet press process. In simulations, multi-individual flexible fibers are settled on a wire screen by the force of gravity, and a fiber network is formed on the top surface of the wire screen. Next, the coordinates and velocities of fluid and fiber solid particles are copied to a computer press simulator composed of two perforated plates. A pressure pulse is imposed at the fluid contact line of the two press plates. Water is squeezed out of the fiber network by the pressure. Finally, during simulations, fiber rigidity, fiber concentrations, and pressure pulses are varied and their effects on water removal and re-wet phenomena are systematically studied.

42 ENGINEERING↗
DOE OSTI2024

Proof-of-concept studies with a computationally designed M pro inhibitor as a synergistic combination regimen alternative to Paxlovid

As the SARS-CoV-2 virus continues to spread and mutate, it remains important to focus not only on preventing spread through vaccination but also on treating infection with direct-acting antivirals (DAA). The approval of Paxlovid, a SARS-CoV-2 main protease (M pro ) DAA, has been significant for treatment of patients. A limitation of this DAA, however, is that the antiviral component, nirmatrelvir, is rapidly metabolized and requires inclusion of a CYP450 3A4 metabolic inhibitor, ritonavir, to boost levels of the active drug. Serious drug–drug interactions can occur with Paxlovid for patients who are also taking other medications metabolized by CYP4503A4, particularly transplant or otherwise immunocompromised patients who are most at risk for SARS-CoV-2 infection and the development of severe symptoms. Developing an alternative antiviral with improved pharmacological properties is critical for treatment of these patients. By using a computational and structure-guided approach, we were able to optimize a 100 to 250 μM screening hit to a potent nanomolar inhibitor and lead compound, Mpro61. In this study, we further evaluate Mpro61 as a lead compound, starting with examination of its mode of binding to SARS-CoV-2 M pro . In vitro pharmacological profiling established a lack of off-target effects, particularly CYP450 3A4 inhibition, as well as potential for synergy with the currently approved alternate antiviral, molnupiravir. Development and subsequent testing of a capsule formulation for oral dosing of Mpro61 in B6-K18-hACE2 mice demonstrated favorable pharmacological properties, efficacy, and synergy with molnupiravir, and complete recovery from subsequent challenge by SARS-CoV-2, establishing Mpro61 as a promising potential preclinical candidate.

60 APPLIED LIFE SCIENCES↗
NASA NTRS1989

An error-resistant linguistic protocol for air traffic control

The research results described here are intended to enhance the effectiveness of the DATALINK interface that is scheduled by the Federal Aviation Administration (FAA) to be deployed during the 1990's to improve the safety of various aspects of aviation. While voice has a natural appeal as the preferred means of communication both among humans themselves and between humans and machines as the form of communication that people find most convenient, the complexity and flexibility of natural language are problematic, because of the confusions and misunderstandings that can arise as a result of ambiguity, unclear reference, intonation peculiarities, implicit inference, and presupposition. The DATALINK interface will avoid many of these problems by replacing voice with vision and speech with written instructions. This report describes results achieved to date on an on-going research effort to refine the protocol of the DATALINK system so as to avoid many of the linguistic problems that still remain in the visual mode. In particular, a working prototype DATALINK simulator system has been developed consisting of an unambiguous, context-free grammar and parser, based on the current air-traffic-control language and incorporated into a visual display involving simulated touch-screen buttons and three levels of menu screens. The system is written in the C programming language and runs on the Macintosh II computer. After reviewing work already done on the project, new tasks for further development are described.

Cushing, Steven↗
NASA NTRS1994

Directional emittance surface measurement system and process

Apparatus and process for measuring the variation of directional emittance of surfaces at various temperatures using a radiometric infrared imaging system. A surface test sample is coated onto a copper target plate provided with selective heating within the desired incremental temperature range to be tested and positioned onto a precision rotator to present selected inclination angles of the sample relative to the fixed positioned and optically aligned infrared imager. A thermal insulator holder maintains the target plate on the precision rotator. A screen display of the temperature obtained by the infrared imager, and inclination readings are provided with computer calculations of directional emittance being performed automatically according to equations provided to convert selected incremental target temperatures and inclination angles to relative target directional emittance values. The directional emittance of flat black lacquer and an epoxy resin measurements obtained are in agreement with the predictions of the electromagnetic theory and with directional emittance data inferred from directional reflectance measurements made on a spectrophotometer.

Puram, Chith K.↗
NASA NTRS2010

Simplified Night Sky Display System

A document describes a simple night sky display system that is portable, lightweight, and includes, at most, four components in its simplest configuration. The total volume of this system is no more than 10(sup 6) cm(sup 3) in a disassembled state, and weighs no more than 20 kilograms. The four basic components are a computer, a projector, a spherical light-reflecting first surface and mount, and a spherical second surface for display. The computer has temporary or permanent memory that contains at least one signal representing one or more images of a portion of the sky when viewed from an arbitrary position, and at a selected time. The first surface reflector is spherical and receives and reflects the image from the projector onto the second surface, which is shaped like a hemisphere. This system may be used to simulate selected portions of the night sky, preserving the appearance and kinesthetic sense of the celestial sphere surrounding the Earth or any other point in space. These points will then show motions of planets, stars, galaxies, nebulae, and comets that are visible from that position. The images may be motionless, or move with the passage of time. The array of images presented, and vantage points in space, are limited only by the computer software that is available, or can be developed. An optional approach is to have the screen (second surface) self-inflate by means of gas within the enclosed volume, and then self-regulate that gas in order to support itself without any other mechanical support.

Castellano, Timothy P.↗
DOE OSTI2021

Predicting Hugoniot equation of state in erythritol with ab initio and reactive molecular dynamics

Erythritol has been proposed as an inert surrogate for developing theoretical and computational models to study aging in energetic materials. In this work, we present a comparison of mechanical and shock properties of erythritol computed using the ReaxFF reactive force field and from ab initio calculations employing density functional theory (DFT). We screened eight different ReaxFF parameterizations, of which the CHO parameters developed for hydrocarbon oxidation provide the most accurate predictions of mechanical properties and the crystal structure of erythritol. Further validation of the applicability of this ReaxFF parameterization for modeling erythritol is demonstrated by comparing predictions of the elastic constants, crystal structure, vibrational density of states, and Hugoniot curves against DFT calculations. The ReaxFF predictions are in close agreement with the DFT simulations for the elastic constants and shock Hugoniot when the crystal is loaded along its c axis but show as much as 30% disagreement in the elastic constants in the ab plane and 12% difference in shock pressures when shocked along the a or b crystal axes. Last, we compare thermomechanical properties predicted from classical molecular dynamics with those calculated using the quasi-harmonic approximation and show that quantum mechanical effects produce large discrepancies in the computed values of heat capacity and thermal expansion coefficients compared with classical assumptions. Combining classical molecular dynamics predictions of mechanical behavior with phonon-based calculations of thermal behaviors, we show that predicted shock-induced temperatures for pressures up to 6.5 GPa do not exceed the pressure-dependent melting point of erythritol.

Hu, Jing↗
DOE OSTI2022

Ab initio approaches to high-entropy alloys: a comparison of CPA, SQS, and supercell methods

In this work, we present a comparative study of different modeling approaches to the electronic properties of the Hf 0.05 Nb 0.05 Ta 0.8 Ti 0.05 Zr 0.05 high-entropy alloy. Common to our modeling is the methodology to compute the one-particle Green’s function in the framework of density functional theory. We demonstrate that the special quasi-random structures modeling and the supercell, i.e., the locally self-consistent multiple-scattering methods, provide very similar results for the ground state properties such as the spectral function (density of states) and the equilibrium lattice parameter. To reconcile the multiple-scattering single-site coherent potential approximation with the real space supercell methods, we included the effect of screening of the net charges of the alloy components. Based on the analysis of the total energy and spectral functions computed within the density functional theory, we found no signature for the long-range or local magnetic moments formation in the Hf 0.05 Nb 0.05 Ta 0.8 Ti 0.05 Zr 0.05 high-entropy alloy; instead, we find possible superconductivity below ~9K.

36 MATERIALS SCIENCE↗