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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 1,387 records · Page 77
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

STRESS AND DISTORTION SIMULATION OF ADDITIVE MANUFACTURING PROCESS BY HIGH PERFORMANCE COMPUTING

Numerical simulation is an efficient way to better understand the thermal and mechanical evolution during additive manufacturing (AM) and to design and optimize the process. However, with today’s computational tools, pass-by-pass thermal-mechanical numerical simulation of the AM process is extremely time-consuming. In this study, a new finite element code recently developed in house at Oak Ridge National Lab was used for additive manufacturing simulation. Our new code effectively utilizes GPU based high-performance computers to allow for realistic simulation of the transient thermal and mechanical response of materials during additive manufacturing. A benchmark study on a cylinder model by powder bed selective laser melting was carried out and distortion profile was compared to the experimental measurements. The accuracy and efficiency of the code was also demonstrated by analyzing a wire and arc additive manufacturing (WAAM) model which consists of a base plate and four deposited layers.

Huang, Hui↗
NASA NTRS1983

Efficient computerized model for dynamic analysis of energy conversion systems

In searching for the optimum parameters that minimize the total life cycle cost of an energy conversion system, various combinations of components are examined and the resulting system performance and associated economics are studied. The systems performance and economics simulation computer program (SPECS) was developed to fill this need. The program simulates the fluid flow, thermal, and electrical characteristics of a system of components on a quasi-steady state basis for a variety of energy conversion systems. A unique approach is used in which the set of characteristic equations is solved by the Newton-Raphson technique. This approach eliminates the tedious iterative loops which are found in comparable programs such as TRNSYS or SOLTES-1. Several efficient features were also incorporated such as the centralized control and energy management scheme, and analogous treatment of energy flow in electrical and mechanical components, and the modeling of components of similar fundamental characteristics using generic subroutines. Initial tests indicate that this model can be used effectively with a relatively small number of time steps and low computer cost.

Hughes, R. D.↗
NASA NTRS2003

Simulation of Combustion Systems with Realistic g-jitter

In this project a transient, fully three-dimensional computer simulation code was developed to simulate the effects of realistic g-jitter on a number of combustion systems. The simulation code is capable of simulating flame spread on a solid and nonpremixed or premixed gaseous combustion in nonturbulent flow with simple combustion models. Simple combustion models were used to preserve computational efficiency since this is meant to be an engineering code. Also, the use of sophisticated turbulence models was not pursued (a simple Smagorinsky type model can be implemented if deemed appropriate) because if flow velocities are large enough for turbulence to develop in a reduced gravity combustion scenario it is unlikely that g-jitter disturbances (in NASA's reduced gravity facilities) will play an important role in the flame dynamics. Acceleration disturbances of realistic orientation, magnitude, and time dependence can be easily included in the simulation. The simulation algorithm was based on techniques used in an existing large eddy simulation code which has successfully simulated fire dynamics in complex domains. A series of simulations with measured and predicted acceleration disturbances on the International Space Station (ISS) are presented. The results of this series of simulations suggested a passive isolation system and appropriate scheduling of crew activity would provide a sufficiently "quiet" acceleration environment for spherical diffusion flames.

Mell, William E.↗
DOE OSTI2019

Cryo_fit : Democratization of flexible fitting for cryo-EM

Cryo-electron microscopy (cryo-EM) is becoming a method of choice for describing native conformations of biomolecular complexes at high resolution. The rapid growth of cryo-EM in recent years has created a high demand for automated solutions, both in hardware and software. Flexible fitting of atomic models to three-dimensional (3D) cryo-EM reconstructions by molecular dynamics (MD) simulation is a popular technique but often requires technical expertise in computer simulation. This work introduces cryo_fit, a package for the automatic flexible fitting of atomic models in cryo-EM maps using MD simulation. Additionally, the package is integrated with the Phenix software suite. The module was designed to automate the multiple steps of MD simulation in a reproducible manner, as well as facilitate refinement and validation through Phenix. Through the use of cryo_fit, scientists with little experience in MD simulation can produce high quality atomic models automatically and better exploit the potential of cryo-EM.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2018

Supercritical Fluid Adsorption to Weakly Attractive Solids: Universal Scaling Laws

In this study, adsorption of light hydrocarbons (C1–C3) confined in the pores of silica aerogel (nominal density 0.2 g/cm 3 ) was studied experimentally and by computer simulation. Five isotherms of ethane (25.0, 32.0, 32.3, 33.0, and 35.0 °C) were obtained over a temperature range including the critical temperature of the bulk fluid (T c = 32.18 °C) to ~220 bar by the vibrating tube densimetry (VTD) method, which yields unique information impossible to obtain by excess sorption measurements. Two isotherms (35 and 50 °C) of methane adsorption in SiO 2 aerogel were measured far above its critical temperature, T c = -82.59 °C, at 0–150 bar using a gravimetric method. The experimental pore fluid properties of methane, ethane, propane, and CO 2 (obtained earlier by VTD for the same SiO 2 aerogel sample) show behavior conforming to the principle of corresponding states over the entire covered reduced temperature ranges from T r = 0.976 to T r = 1.696. The magnitudes of the excess adsorption maxima and the reduced fluid densities where the maxima occur for C1–C3 hydrocarbons and CO 2 are similar functions of the reduced temperature. This behavior indicates that, at least under the conditions covered in this work, the differences in molecular size and shape have only minor impacts on the solid–fluid interactions underlying the adsorption behavior. Lastly, these findings are supported by large-scale GCMC simulations of a lattice gas confined in the pores of a computer representation of the SiO 2 aerogel framework, yielding excess adsorption isotherms in good agreement with experimental measurements, as well as the underlying microstructures of the adsorbed fluids.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

End-to-end optimization for battery materials and molecules by combining graph neural networks and reinforcement learning

The National Renewable Energy Laboratory (NREL), together with the Colorado School of Mines (CSM) and Colorado State University (CSU), has developed a machine learning-enhanced approach to design new battery materials. Currently, such materials are designed in part via numerous expensive high-fidelity computational simulations that predict the performance of a given composition. Even with computational screening tools, the vast landscape of possible molecular or crystal structures exceeds current and future computational capacity. Improving the efficiency by which new materials can be optimized will therefore disrupt the cost, risk, and time required to bring new energy solutions to the marketplace. Predicting the properties of an organic molecule or periodic crystalline material given its structure has grown increasingly common. These approaches leverage large-scale computational and experimental databases and ML approaches such as graph neural networks. The inverse design problem of finding a material that possesses desired properties is substantially more challenging, since enumerating all valid material structures is not feasible. In this project, we leveraged recent success in reinforcement learning to efficiently navigate this high-dimensional search space. Just as algorithms can find the optimal chess moves from nearly limitless options, we train an approach to evolve a simple starting structure into a complex structure that possess the desired properties. Our solution has been demonstrated by applying it to two related design application tasks for short- and long-term energy storage, respectively: (1) the design of solid-state ion conductors and (2) the design of organic redox-active materials. The project has resulted an open-source software library for material design, documented examples of applying the library to both organic and inorganic material optimization, and peer-reviewed publications detailing the data, computational models, and resulting candidate materials.

25 ENERGY STORAGE↗
DOE OSTI2022

End-to-End Optimization for Battery Materials and Molecules by Combining Graph Neural Networks and Reinforcement Learning

The National Renewable Energy Laboratory (NREL), together with the Colorado School of Mines (CSM) and Colorado State University (CSU), has developed a machine learning-enhanced approach to the design of new battery materials. Currently, such materials are designed in part via numerous expensive high-fidelity computational simulations that predict the performance of a given composition. Even with computational screening tools, the vast landscape of possible molecular or crystal structures exceeds current and future computational capacity. Improving the efficiency by which new materials can be optimized will therefore disrupt the cost, risk, and time required to bring new energy solutions to the marketplace. Predicting the properties of an organic molecule or periodic crystalline material given its structure has grown increasingly common. These approaches leverage large-scale computational and experimental databases and ML approaches such as graph neural networks. The inverse design problem of finding a material that possesses desired properties is substantially more challenging, since enumerating all valid material structures is not feasible. In this project, we leveraged recent success in reinforcement learning to efficiently navigate this high-dimensional search space. Just as algorithms can find the optimal chess moves from nearly limitless options, we train an approach to evolve a simple starting structure into a complex structure that possess the desired properties. Our solution has been demonstrated by applying it to two related design application tasks for short- and long-term energy storage, respectively: (1) the design of solid-state ion conductors and (2) the design of organic redox-active materials. The project has resulted an open-source software library for material design, documented examples of applying the library to both organic and inorganic material optimization, and peer-reviewed publications detailing the data, computational models, and resulting candidate materials.

25 ENERGY STORAGE↗
NASA NTRS1985

Emerging aerospace technologies

The United States Government has a long history of promoting the advancement of technology to strengthen the economy and national defense. An example is NASA, which was formed in 1958 to establish and maintain U.S. space technology leadership. This leadership has resulted in technological benefits to many fields and the establishment of new commercial industries, such as satellite communications. Currently, NASA's leading technology development at Ames Research Center includes the Tilt Rotor XV-15, which provides the versatility of a helicopter with the speed of a turboprop aircraft; the Numerical Aerodynamic Simulator, which is pushing the state of the art in advanced computational mathematics and computer simulation; and the Advanced Automation and Robotics programs, which will improve all areas of space development as well as life on Earth. Private industry is involved in maintaining technological leadership through NASA's Commercial Use of Space Program, which provides for synergistic relationships among government, industry, and academia. The plan for a space station by 1992 has framed much of NASA's future goals and has provided new areas of opportunity for both domestic space technology and leadership improvement of life on Earth.

Ballhaus, W. F., Jr.↗
NASA NTRS1990

Turbulence in unsteady flow at high frequencies

Turbulent flows subjected to oscillations of the mean flow were simulated using a large-eddy simulation computer code for flow in a channel. The objective of the simulations was to provide better understanding of the effects of time-dependent disturbances on the turbulence of a boundary layer and of the underlying physical phenomena regarding the basic interaction between the turbulence and external disturbances. The results confirmed that turbulence is sensitive to certain ranges of frequencies of disturbances. However, no direct connection was found between the frequency of imposed disturbances and the characteristic 'burst' frequency of turbulence. New insight into the nature of turbulence at high frequencies was found. Viscous phenomena near solid walls were found to be the dominant influence for high-frequency perturbations.

Kuhn, Gary D.↗
NASA NTRS1995

ASTRO-2 Spacelab Instrument Pointing System mission performance

This paper reports the performance of the Instrument Pointing System (IPS) that flew on the National Aeronautics and Space Administration (NASA) ASTRO-2 Spacelab mission aboard the Space Shuttle Endeavour in March 1995. The IPS provides a stabilizing platform for the ASTRO-2 instrument payload complement that consists of three main experiments (telescopes). The telescopes observe stellar targets in the universe within the ultraviolet portion of the electromagnetic spectrum that must be observed from beyond the earth's atmospheric filtering effects. The three main experiments for observation are the Hopkins Ultraviolet Telescope (HUT), the Ultraviolet Imaging Telescope (UIT), and the Wisconsin Ultraviolet Photo-Polarimetry Experiment (WUPPE). The HUT uses spectroscopy to obtain the structure and chemical makeup of ultraviolet targets. UIT is responsible for wide field photographing to capture the hidden view of the ultraviolet universe. The WUPPE gathers data on the polarization of the ultraviolet electromagnetic energy coming from the astronomical targets. The capability of IPS enables the experiments to 'see' faint celestial objects. A brief explanation of the IPS is given followed by a review of engineering efforts to improve IPS performance over the ASTRO-1 mission. The main focus of improvements was on enhancing the star acquisition capability through improved guide star selection, lab simulations, computer upgrades, data display systems improvements, and software modifications. A star simulator was developed in the lab to enable IPS to be simulated on the ground pre-mission with flight hardware and software in the loop. The paper concludes with results from the ASTRO-2 mission. The number of targets acquired and the IPS pointing accuracy/stability is reported along with recommendations for the future use of the Instrument Pointing System.

Wessling, Francis C., III↗
NASA NTRS1996

The Response of the BATSE LADs to Radiation From the Crab Nebula and Plans for Radioactivity Studies on Space Station

The Burst And Transient Source Experiment (BATSE) onboard the Compton Gamma-Ray Observatory (CGRO) was designed to measure X-rays and gamma rays with energies from about 50 keV to above 2 MeV. As with many scientific investigations, the success of the original experiment lead to additional areas of research interest. In the case of BATSE the ability to observe the radiation from sources down to about 20 keV became readily apparent. This lead to a continuing program of measuring the spectrum of radiation from stellar objects at these lower energies. One of these, the Crab Nebula, has a very steady radiation flux and, thus, has become a "standard candle" for such measurements. The Large Area Detectors (LADS) on BATSE contain a 1.27-cm thick, 25.4-cm radius NaI(Tl) detector behind a 6.35-mm thick polystyrene Charged Particle Detector (CPD) used to "veto" charged particles signals. The detectors have been calibrated with a series of gamma and X-ray sources and the results carefully simulated with a Monte Carlo code. In the calibration process the computer simulation accounts for scattering from material in the counting room as well as the BATSE structure. For an orbiting detector, scattering from the entire spacecraft must be modeled as well as for all covering material over the detectors. Five years after CGRO was launched on April 5, 1991, a large body of observational data has been taken of the Crab Nebula. The technique used for these observations, and for many other X-ray sources, is Earth occultation. From the perspective of the spacecraft, the Earth occults most stellar objects once in orbit, i.e., the signal is lost as the source sets and is regained as the source rises. A careful analysis of the continuing signals from all sources measured allows for an accurate measurement of the spectrum of a given source. An analysis of this data from the Crab has indicated that the LADs are very responsive at energies as low as 20 keV-at energies below the range of calibration. While the model accounts for many of the interactions of the photons with the detectors, the observation of nonstatistical deviations at low energy and at small angles has suggested a need to recalibrate at energies where the attenuation effects are increasing exponentially.

Laird, C. E.↗
NASA NTRS2001

End-to-End QoS for Differentiated Services and ATM Internetworking

The Internet was initially design for non real-time data communications and hence does not provide any Quality of Service (QoS). The next generation Internet will be characterized by high speed and QoS guarantee. The aim of this paper is to develop a prioritized early packet discard (PEPD) scheme for ATM switches to provide service differentiation and QoS guarantee to end applications running over next generation Internet. The proposed PEPD scheme differs from previous schemes by taking into account the priority of packets generated from different application. We develop a Markov chain model for the proposed scheme and verify the model with simulation. Numerical results show that the results from the model and computer simulation are in close agreement. Our PEPD scheme provides service differentiation to the end-to-end applications.

Su, Hongjun↗
NASA NTRS1976

The effect of digital computing on the performance of a closed-loop control-loading system

A sampled data model of a control loader system for flight simulation was developed and successfully validated. The model accounts for the effects of the central digital simulation computer on the response of the analog control loader system and includes the spring-gradients, bob-weight, and actuator-lag effects of the aircraft. The revelation of a frequency error introduced by the implementation of force feedback through the digital computer that could adversely affect pilot performance in simulated flight has led to a proposed new implementation which will minimize the impact of the frequency problem.

Parrish, R. V.↗
DOE OSTI2019

Separability of Mesh Bias and Parametric Uncertainty for a Full System Thermal Analysis

When making computational simulation predictions of multiphysics engineering systems, sources of uncertainty in the prediction need to be acknowledged and included in the analysis within the current paradigm of striving for simulation credibility. A thermal analysis of an aerospace geometry was performed at Sandia National Laboratories. Here, for this analysis, a verification, validation, and uncertainty quantification (VVUQ) workflow provided structure for the analysis, resulting in the quantification of significant uncertainty sources including spatial numerical error and material property parametric uncertainty. It was hypothesized that the parametric uncertainty and numerical errors were independent and separable for this application. This hypothesis was supported by performing uncertainty quantification (UQ) simulations at multiple mesh resolutions, while being limited by resources to minimize the number of medium and high resolution simulations. In conclusion, based on this supported hypothesis, a prediction including parametric uncertainty and a systematic mesh bias is used to make a margin assessment that avoids unnecessary uncertainty obscuring the results and optimizes use of computing resources.

42 ENGINEERING↗
DOE OSTI2021

Cathode to Target Simulations for Scorpius: I. Simulation Codes and Models

The new Scorpius linear induction electron accelerator is under development for multi-pulse flash radiography of large, explosively-driven hydrodynamic experiments. Beam physics from the cathode to the target was examined with computer simulations, including envelope, ray-trace, and particle-in cell (PIC) codes. Beam instabilities investigated included beam breakup (BBU), image displacement, diocotron, parametric envelope, ion hose, and the resistive wall instability. Beam corkscrew motion and emittance growth from beam mismatch were also studied. The results of these simulations is documented in a series of reports. In this report the computer codes and physical models used for these simulations are described. The conclusion of this study is that Scorpius will produce and accelerate a beam with radiographic quality equivalent to the present accelerators at Los Alamos National Laboratory if the same engineering standards and construction details are upheld.

43 PARTICLE ACCELERATORS↗
DOE OSTI2020

RAS Protein Molecular Dynamics Simulations

This dataset contains 6401 files that describe parameters and other inputs for running molecular dynamics computer simulations of Ras proteins associated with a lipid-based cell membrane model in water, as well as resulting time-trajectories of atomic motion in these simulations. Specifically, the content includes: (a) 21 files containing generalized force field parameters, and (b) 22 files of similar format and content for each of 290 separate molecular dynamics simulations (22 ´ 290 = 6,380). The total size of this data set is 1.0 TB.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1980

Development of the reentry flight dynamics simulator for evaluation of space shuttle orbiter entry systems

A nonlinear, six degree of freedom, digital computer simulation of a vehicle which has constant mass properties and whose attitudes are controlled by both aerodynamic surfaces and reaction control system thrusters was developed. A rotating, oblate Earth model was used to describe the gravitational forces which affect long duration Earth entry trajectories. The program is executed in a nonreal time mode or connected to a simulation cockpit to conduct piloted and autopilot studies. The program guidance and control software used by the space shuttle orbiter for its descent from approximately 121.9 km to touchdown on the runway.

Rowell, L. F.↗