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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 469 records · Page 26
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Boron adatom adsorption on graphene: A case study in computational chemistry methods for surface interactions

Though weak surface interactions and adsorption can play an important role in plasma processing and materials science, they are not necessarily simple to model. A boron adatom adsorbed on a graphene sheet serves as a case study for how carefully one must select the correct technique from a toolbox of computational chemistry methods. Using a variety of molecular dynamics potentials and density functional theory functionals, we evaluate the adsorption energy, investigate barriers to adsorption and migration, calculate corresponding reaction rates, and show that a surprisingly high level of theory may be necessary to verify that the system is described correctly.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1974

Force sharing in high-power parallel servo-actuators

The various existing force sharing schemes were examined by conducting a literature survey. A list of potentially applicable concepts was compiled from this survey, and a brief analysis was then made of each concept, which resulted in two competing schemes being selected for in-depth evaluation. A functional design of the equalization logic for the two schemes was undertaken and specific space shuttle application was chosen for experimental evaluation. The application was scaled down so that existing hardware could be utilized. Next, an analog computer study was conducted to evaluate the more important characteristics of the two competing force sharing schemes. On the basis of the computers study, a final configuration was selected. A load simulator was then designed to evaluate this configuration on actual hardware.

Neal, T. P.↗
NASA NTRS2003

Introduction to the Abrupt Wing Stall (AWS) Program

The Abrupt Wing Stall (AWS) Program has addressed the problem of uncommanded, transonic lateral motions, such as wing drop, with experimental, computational, and simulation tools. Background to the establishment of the AWS program is given as well as program objectives. In order to understand the fundamental flow mechanisms that caused the undesirable motions for a pre-production version of the F/A-18E, steady and unsteady flow field details were gathered from dedicated transonic wind-tunnel testing and computational studies. The AWS program has also adapted a free-to-roll (FTR) wind-tunnel testing technique traditionally used for low-speed studies of lateral dynamic stability to the transonic flow regime. This FTR capability was demonstrated first in a proof-of -concept study and then applied to an assessment of four different aircraft configurations. Figures of merit for static testing and for FTR testing have been evaluated for two configurations that demonstrated wing drop susceptibility during full-scale flight conditions (the pre-production F/A-18E and the AV-8B at the extremes of its flight envelope) and two configurations that do not exhibit wing drop (the F/A-18C and the F-16C). Design insights have been obtained from aerodynamic computational studies of the four aircraft configurations and from computations quantifying the impact of the various geometric wing differences between the F/A-18C and the F/A-18E wings. Finally, the AWS program provides guidance for assessing, in the simulator, the impact of experimentally determined lateral activity on flight characteristics before going to flight.

Hall, Robert M.↗
NASA NTRS2003

Introduction to the Abrupt Wing Stall (AWS) Program

The Abrupt Wing Stall (AWS) Program has addressed the problem of uncommanded, transonic lateral motions, such as wing drop, with experimental, computational, and simulation tools. Background to the establishment of the AWS program is given as well as program objectives. In order to understand the fundamental flow mechanisms that caused the undesirable motions for a pre-production version of the F/A-18E, steady and unsteady flow field details were gathered from dedicated transonic wind-tunnel testing and computational studies. The AWS program has also adapted a free-to- roll (FTR) wind-tunnel testing technique traditionally used for low-speed studies of lateral dynamic stability to the transonic flow regime. This FTR capability was demonstrated first in a proof-of-concept study and then applied to an assessment of four different aircraft configurations. Figures of merit for static testing and for FTR testing have been evaluated for two configurations that demonstrated wing drop susceptibility during full-scale flight conditions (the pre-production F/A-l8E and the AV-8B at the extremes of its flight envelope) and two configurations that do not exhibit wing drop (the F/A-l8C and the F-l6C). Design insights have been obtained from aerodynamic computational studies of the four aircraft configurations and from computations quantifying the impact of the various geometric wing differences between the F/A-18C and the F/A-l8E wings. Finally, the AWS program provides guidance for assessing, in the simulator, the impact of experimentally determined lateral activity on flight characteristics before going to flight.

Hall, Robert M.↗
NASA NTRS1973

DORMAN computer program (study 2.5). Volume 2: User's guide and programmer's guide

The DORMAN program was developed to create and modify a data bank containing data decks which serve as input to the DORCA Computer Program. Via a remote terminal a user can access the bank, extract any data deck, modify that deck, output the modified deck to be input to the DORCA program, and save the modified deck in the data bank. This computer program is an assist in the utilization of the DORCA program. The program is dimensionless and operates almost entirely in integer mode. The program was developed on the CDC 6400/7600 complex for implementation on a UNIVAC 1108 computer.

Wray, S. T., Jr.↗
NASA NTRS2005

On the Application of Contour Bumps for Transonic Drag Reduction(Invited)

The effect of discrete contour bumps on reducing the transonic drag at off-design conditions on an airfoil have been examined. The research focused on fully-turbulent flow conditions, at a realistic flight chord Reynolds number of 30 million. State-of-the-art computational fluid dynamics methods were used to design a new baseline airfoil, and a family of fixed contour bumps. The new configurations were experimentally evaluated in the 0.3-m Transonic Cryogenic Tunnel at the NASA Langley Research center, which utilizes an adaptive wall test section to minimize wall interference. The computational study showed that transonic drag reduction, on the order of 12% - 15%, was possible using a surface contour bump to spread a normal shock wave. The computational study also indicated that the divergence drag Mach number was increased for the contour bump applications. Preliminary analysis of the experimental data showed a similar contour bump effect, but this data needed to be further analyzed for residual wall interference corrections.

Milholen, William E., II↗
NASA NTRS2005

On the Application of Contour Bumps for Transonic Drag Reduction(Invited)

The effect of discrete contour bumps on reducing the transonic drag at off-design conditions on an airfoil have been examined. The research focused on fully-turbulent flow conditions, at a realistic flight chord Reynolds number of 30 million. State-of-the-art computational fluid dynamics methods were used to design a new baseline airfoil, and a family of fixed contour bumps. The new configurations were experimentally evaluated in the 0.3-m Transonic Cryogenic Tunnel at the NASA Langley Research center, which utilizes an adaptive wall test section to minimize wall interference. The computational study showed that transonic drag reduction, on the order of 12% - 15%, was possible using a surface contour bump to spread a normal shock wave. The computational study also indicated that the divergence drag Mach number was increased for the contour bump applications. Preliminary analysis of the experimental data showed a similar contour bump effect, but this data needed to be further analyzed for residual wall interference corrections.

Milholen, William E., II↗
DOE OSTI2024

Machine learning visualization tool for exploring parameterized hydrodynamics

We are interested in the computational study of shock hydrodynamics, i.e. problems involving compressible solids, liquids, and gases that undergo large deformation. These problems are dynamic and nonlinear and can exhibit complex instabilities. Due to advances in high performance computing it is possible to parameterize a hydrodynamic problem and perform a computational study yielding $\mathscr{O} (TB)$ of simulation state data. We present an interactive machine learning tool that can be used to compress, browse, and interpolate these large simulation datasets. This tool allows computational scientists and researchers to quickly visualize 'what-if' situations, perform sensitivity analyses, and optimize complex hydrodynamic experiments.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Estimating the carbon footprint of computational fluid dynamics

In this study, computational resources have grown exponentially in the past few decades. These machines make possible research and design in fields as diverse as medicine, astronomy, and engineering. Despite ever-increasing computational capabilities, direct simulation of complex systems has remained challenging owing to the degrees of freedom involved. At the cusp of exascale computing, high-resolution simulation of practical problems with minimal model assumptions may soon experience a renaissance. However, growing reliance on modern computers comes at the cost of a growing carbon footprint. To illustrate this, we examine historic computations in fluid dynamics where larger computers have afforded the opportunity to simulate flows at increasingly relevant Reynolds numbers. Under a variety of flow configurations, the carbon footprint of such simulations is found to scale roughly with the fourth power of Reynolds number. This is primarily explained by the computation cost in core-hours, which is also described by similar scaling, though regional differences in renewable energy use also play a role. Using the established correlation, we examine a large database of simulations to develop estimates for the carbon footprint of computational fluid dynamics in a given year. Collectively, the analysis provides an additional benchmark for new computations where, in addition to balancing considerations of model fidelity, carbon footprint should also be considered.

42 ENGINEERING↗
NASA NTRS2001

Computational Thermodynamic Study to Predict Complex Phase Equilibria in the Nickel-Base Superalloy Rene N6

A previous study by Ritzert et al. on the formation and prediction of topologically closed packed (TCP) phases in the nickel-base superalloy Rene' N6 is re-examined with computational thermodynamics. The experimental data on phase distribution in forty-four alloys with a composition within the patent limits of the nickel-base superalloy Rene' N6 provide a good basis for comparison to and validation of a commercial nickel superalloy database used with ThermoCalc. Volume fraction of the phases and partitioning of the elements are determined for the forty-four alloys in this dataset. The baseline heat treatment of 400 h at 1366 K was used. This composition set is particularly interesting since small composition differences lead to dramatic changes in phase composition. In general the calculated values follow the experimental trends. However, the calculations indicated no TCP phase formation when the experimental measurements gave a volume percent of TCP phase less than 2 percent. When TCP phases were predicted, the calculations under-predict the volume percent of TCP phases by a factor of 2 to 8. The calculated compositions of the gamma and gamma' phases show fair agreement with the measurements. However, the calculated compositions of the P Phase do not agree with those measured. This may be due to inaccuracies in the model parameters for P phase and/or issues with the microprobe analyses of these phases. In addition, phase fraction diagrams and sigma and P phase solvus temperatures are calculated for each of the alloys. These calculations indicate that P phase is the primary TCP phase formed for the alloys considered here at 1366 K. Finally, a series of isopleths are calculated for each of the seven alloying elements. These show the effect of each alloying element on creating TCP phases.

Copland, Evan H.↗
DOE OSTI2025

Unexpected Hydricity of a Bis-Carbene Iridium Complex Provides Insight into Electronic Structure Impacts on Hydride Donor Ability

The hydricity (ΔG° H– ), or hydride donor ability, of a transition metal complex is a thermodynamic parameter which can aid in the design and interpretation of various catalytic reactions that involve hydride transfer as a key step. In an attempt to generate a strong hydride donor, the bis-carbene ligand 3,3′-methylenebis(1-methyl-imidazol-2-ylidene) (“bis-mim”) was installed in an iridium hydride complex, [Cp*Ir(bis-mim)H] + . Experimental and computational studies show that [Cp*Ir(bis-mim)H] + is actually a relatively weak hydride donor, however. To understand why the complex is an unexpectedly weak hydride donor, experimental and computational studies probing the steric and electronic effects on hydricity were conducted. Steric factors had a minimal impact on thermodynamic hydricity but dampened kinetic hydricity. In conclusion, the poor thermodynamic hydride donor ability can be attributed to an electronic structure that results in relatively long Cp*−Ir bonds, an unusually high Ir–H BDFE and pK a values that have an outsized influence on thermochemical cycles for hydricity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Capturing Travel Mode Adoption in Designing On-Demand Multimodal Transit Systems

This paper studies how to integrate rider mode preferences into the design of on-demand multimodal transit systems (ODMTSs). It is motivated by a common worry in transit agencies that an ODMTS may be poorly designed if the latent demand, that is, new riders adopting the system, is not captured. This paper proposes a bilevel optimization model to address this challenge, in which the leader problem determines the ODMTS design, and the follower problems identify the most cost efficient and convenient route for riders under the chosen design. The leader model contains a choice model for every potential rider that determines whether the rider adopts the ODMTS given her proposed route. To solve the bilevel optimization model, the paper proposes an exact decomposition method that includes Benders optimal cuts and no-good cuts to ensure the consistency of the rider choices in the leader and follower problems. Moreover, to improve computational efficiency, the paper proposes upper and lower bounds on trip durations for the follower problems, valid inequalities that strengthen the no-good cuts, and approaches to reduce the problem size with problem-specific preprocessing techniques. The proposed method is validated using an extensive computational study on a real data set from the Ann Arbor Area Transportation Authority, the transit agency for the broader Ann Arbor and Ypsilanti region in Michigan. The study considers the impact of a number of factors, including the price of on-demand shuttles, the number of hubs, and access to transit systems criteria. The designed ODMTSs feature high adoption rates and significantly shorter trip durations compared with the existing transit system and highlight the benefits of ensuring access for low-income riders. Finally, the computational study demonstrates the efficiency of the decomposition method for the case study and the benefits of computational enhancements that improve the baseline method by several orders of magnitude. Funding: This research was partly supported by National Science Foundation [Leap HI Proposal NSF-1854684] and the Department of Energy [Research Award 7F-30154].

Operations Research & Management Science↗
NASA NTRS2003

A Computational and Experimental Study of Slit Resonators

Computational and experimental studies are carried out to offer validation of the results obtained from direct numerical simulation (DNS) of the flow and acoustic fields of slit resonators. The test cases include slits with 90-degree corners and slits with 45-degree bevel angle housed inside an acoustic impedance tube. Three slit widths are used. Six frequencies from 0.5 to 3.0 kHz are chosen. Good agreement is found between computed and measured reflection factors. In addition, incident sound waves having white noise spectrum and a prescribed pseudo-random noise spectrum are used in subsequent series of tests. The computed broadband results are again found to agree well with experimental data. It is believed the present results provide strong support that DNS can eventually be a useful and accurate prediction tool for liner aeroacoustics. The usage of DNS as a design tool is discussed and illustrated by a simple example.

Tam, C. K. W.↗
NASA NTRS1996

Review of blunt body wake flows at hypersonic low density conditions

Recent results of experimental and computational studies concerning hypersonic flows about blunted cones including their near wake are reviewed. Attention is focused on conditions where rarefaction effects are present, particularly in the wake. The experiments have been performed for a common model configuration (70 deg spherically-blunted cone) in five hypersonic facilities that encompass a significant range of rarefaction and nonequilibrium effects. Computational studies using direct simulation Monte Carlo (DSMC) and Navier-Stokes solvers have been applied to selected experiments performed in each of the facilities. In addition, computations have been made for typical flight conditions in both Earth and Mars atmospheres, hence more energetic flows than produced in the ground-based tests. Also, comparisons of DSMC calculations and forebody measurements made for the Japanese Orbital Reentry Experiment (OREX) vehicle (a 50 deg spherically-blunted cone) are presented to bridge the spectrum of ground to flight conditions.

Moss, J. N.↗
DOE OSTI2021

A Publicly Available, Annotated Dataset for Naturalistic Driving Study and Computer Vision Algorithm Development

Oak Ridge National Laboratory developed and implemented a data collection effort to create a dataset for use in evaluating and testing algorithms for analyzing driver behavior under controlled settings for support of the Federal Highway Administration’s Exploratory Advanced Research Program. This collection is called the ORNL Naturalistic Driving Study Sample (ONDSS). The dataset is designed to emulate aspects of the Second Strategic Highway Research Project (SHRP2), which contained a massive naturalistic driving study (NDS) with over 3000 drivers between 2010 and 2013 using their personal vehicles, with over 4300 person-years of data collected [HANKEY].

42 ENGINEERING↗
DOE OSTI2020

Photoelectron spectroscopy and computational investigations of the electronic structures and noncovalent interactions of cyclodextrin-closo-dodecaborate anion complexes x-CD·B12X122- (x = a, ß, y; X = H, F)

We report a joint negative ion photoelectron spectroscopy (NIPES) and computational study on the electronic structures and noncovalent interactions of a series of cyclodextrin-closo-dodecaborate dianion complexes, ?-CD·B12X122- (? = a, ß, ?; X = H, F). The measured vertical / adiabatic detachment energies (VDEs / ADEs) are 1.15/0.93, 3.55/3.20, 3.90/3.60, and 3.85/3.60 eV for B12H122- and its a-, ß-, ?-CD complexes, respectively; while the corresponding values are 1.90/1.70, 4.00/3.60, 4.33/3.95, and 4.30/3.85 eV for the X = F case. These results show that the inclusion of B12X122- into the CD cavities greatly increase the electronic stability of the dianions. The effect of electronic stabilization for ß-CD is roughly the same as for ?-CD, both being considerably stronger than that for a-CD. Density functional theory (DFT) based geometry optimization reveals that B12X122- are inserted into CDs increasingly deeper from a-CD to ?-CD. The calculated VDEs and ADEs agree with the experiments well, particularly, reproducing the electron binding energy (EBE) trends. The molecular orbital analyses indicate that the most loosely bound photodetached electrons origin from the guest B12X122- moieties. In addition to a shift of all signals to larger EBE, significant changes in the signal patterns are observed. At low EBE, this is due to the splitting of highly degenerate B12X122- orbitals, while at high EBE, photodetachment from CD oxygens contributes to the new bands. The guest B12X122- and host CD nocovalent, size-specific interaction based on the independent gradient model (IGM) and energy decomposition analysis (EDA), is dominated by electrostatic interactions. The analysis further unravels unambiguiously the existence of dihydrogen bonding and how it affects the total energy that stabilizes the host-guest complexes of CDs·B12H122- compared to the general hydrogen bonding interaction in CDs·B12F122-. This work clearly exhibits strong influences on the electronic structures of dodecaborates upon clustering with CDs, with both size (a-, ß-, ?-) and molecular (X = H or F) specificities, thus providing critical molecular-level information on the cyclodextrin-closo-dodecaborate interactions of interest to medical applications, e.g. Boron neutron capature therapy. The NIPES experiments done at PNNL were supported by the U.S. Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Bioscience (X.-B.W.) and was performed at the EMSL, a national scientific user facility sponsored by DOE’s Office of Biological and Environmental Research and located at Pacific Northwest National Laboratory. H.S. and Z.S. acknowledge the funding support of National Natural Science Foundation of China (Nos.11727810, 61720106009 and 21603074), the Science and Technology Commission of Shanghai Municipality (Nos. 19JC1412200), and the Program of Introducing Talents of Discipline to Universities 111 project (B12024). Z. L. thanks the China Scholarship Council (CSC) for financial support. We acknowledge the ECNU Multifunctional Platform for Innovation (001) and HPC Research Computing Team for providing computational and storage resources. J.W. acknowledges support from the Alexander von Humboldt foundation (Feodor Lynen Fellowship and Rückkehrerstipendium), a Freigeist fellowship of the Volkswagenfoundation and Prof. Vladimir A. Azov for helpful discussions.

Li, Zhipeng↗
NASA NTRS2004

Characterization of Unsteady Flow Structures Near Landing-Edge Slat: 2D Computations - Part 2

In our previous computational studies of a generic high-lift configuration, quasi-laminar (as opposed to fully turbulent) treatment of the slat cove region proved to be an effective approach for capturing the unsteady dynamics of the cove flow field. Combined with acoustic propagation via Ffowes Williams and Hawkings formulation, the quasi-laminar simulations captured some important features of the slat cove noise measured with microphone array techniques. However. a direct assessment of the computed cove flow field was not feasible due to the unavailability of off-surface flow measurements. To remedy this shortcoming, we have undertaken a combined experiment and computational study aimed at characterizing the flow structures and fluid mechanical processes within the slat cove region. Part I of this paper outlines the experimental aspects of this investigation focused on the 30P30N high-lift configuration; the present paper describes the accompanying computational results including a comparison between computation and experiment at various angles of attack. Even through predictions of the time-averaged flow field agree well with the measured data, the study indicates the need for further refinement of the zonal turbulence approach in order to capture the full dynamics of the cove's fluctuating flow field.

Khorrami, Mehdi↗