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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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Edge fluctuation measurements in EDA H-mode and QCE plasmas in ASDEX Upgrade using the correlation electron cyclotron emission diagnostic

The requirement of a plasma solution without large edge-localized modes (ELMs) for future fusion devices motivates the study of plasmas without Type I ELMs. The enhanced D–α (EDA) and quasi-continuous exhaust (QCE) scenarios are two such Type I ELM free plasmas, but their underlying physics principles are not fully understood. A database of EDA and QCE plasmas from ASDEX Upgrade was compiled and analyzed using the correlation electron cyclotron emission diagnostic in order to study differences between properties of the quasi-coherent mode (QCM) between these two regimes. Investigations into measured spectral properties of the QCM, radiated temperature fluctuations δT rad /T rad , and radial correlation lengths L c showed no differences between the two regimes. Spectral properties using the cross-power spectral density, G xy were similar between regimes, with the values measured to be a central frequency, $f$ $QCM$ ≈ 20 - 50 kHz; spectral width, Δ $f$ ≈ 5 - 40 kHz; δT rad /T rad ≈ 4-6%; and L c ≈ 1-2 cm. Investigations into a quantity representing the relative bandwidth Δ$f$/$f$ $QCM$ revealed differences between EDA and QCE plasmas when plotted radially, suggesting some type of interaction between the QCM in QCE plasmas with the surrounding broadband turbulence that is not present in EDA phases. Additionally, investigations into various drive terms for hypothesized instability drivers for the QCM are performed showing no difference in the parameter spaces of collisionality and the ion temperature, electron temperature, or electron pressure scale lengths between each regime indicating that there is no observable difference between the drive behind the QCM in each regime.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS2015

The Impact of Assimilating Precipitation-affected Radiance on Cloud and Precipitation in Goddard WRF-EDAS Analyses

High-frequency TMI and AMSR-E radiances, which are sensitive to precipitation over land, are assimilated into the Goddard Weather Research and Forecasting Model- Ensemble Data Assimilation System (WRF-EDAS) for a few heavy rain events over the continental US. Independent observations from surface rainfall, satellite IR brightness temperatures, as well as ground-radar reflectivity profiles are used to evaluate the impact of assimilating rain-sensitive radiances on cloud and precipitation within WRF-EDAS. The evaluations go beyond comparisons of forecast skills and domain-mean statistics, and focus on studying the cloud and precipitation features in the jointed rainradiance and rain-cloud space, with particular attentions on vertical distributions of height-dependent cloud types and collective effect of cloud hydrometers. Such a methodology is very helpful to understand limitations and sources of errors in rainaffected radiance assimilations. It is found that the assimilation of rain-sensitive radiances can reduce the mismatch between model analyses and observations by reasonably enhancing/reducing convective intensity over areas where the observation indicates precipitation, and suppressing convection over areas where the model forecast indicates rain but the observation does not. It is also noted that instead of generating sufficient low-level warmrain clouds as in observations, the model analysis tends to produce many spurious upperlevel clouds containing small amount of ice water content. This discrepancy is associated with insufficient information in ice-water-sensitive radiances to address the vertical distribution of clouds with small amount of ice water content. Such a problem will likely be mitigated when multi-channel multi-frequency radiances/reflectivity are assimilated over land along with sufficiently accurate surface emissivity information to better constrain the vertical distribution of cloud hydrometers.

WRF-EDAS Analyses↗
NASA NTRS1999

Electronic Systems for Spacecraft Vehicles: Required EDA Tools

The continuous increase in complexity of electronic systems is making the design and manufacturing of such systems more challenging than ever before. As a result, designers are finding it impossible to design efficient systems without the use of sophisticated Electronic Design Automation (EDA) tools. These tools offer integrated simulation of the electrical, mechanical, and manufacturing functions and lead to a correct by design methodology. This report identifies the EDA tools that would be needed to design, analyze, simulate, and evaluate electronic systems for spacecraft vehicles. In addition, the report presents recommendations to enhance the current JSC electronic design capabilities. This includes cost information and a discussion as to the impact, both positive and negative, of implementing the recommendations.

Bachnak, Rafic↗
DOE OSTI2021

EDA R-Matrix Evaluations Report on n+ 9 Be, n+ 16 O [Slides]

This presentation discusses new developments in light-element R-matrix evaluation and recent light-element work. The presentation also reviewed R-matrix theory, EDAf90 code implementation, including interface EDAf90 with NJOY, ENDFtk, EXFOR/CSISRS, and a new evaluation for n+ 9 Be. The presentation concludes by stating that further development is needed.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS2004

Modeling the interaction Between Ethylene Diamine and Water Films on the Surface of a Carbon Nanotube

It has been observed that a carbon nanotube (CNT) AFM tip coated with ethylene diamine (EDA) penetrates the liquid water-air interface more easily than an uncoated nanotube tip. The EDA coating remains intact through repeated cycles of dipping and removal. In order to understand the physical basis for this observation, we use ab initio quantum chemistry calculations to study the EDA-CNT-water interaction and to parameterize a force field describing this system. Molecular dynamics (MD) simulations are carried out for EDA-water mixtures and an EDA-coated carbon nanotube immmed in water. These simulations are similar to our earlier MD study that characterized the CNT-water interface. The attractive CNT-EDA and CNT-water interactions arise primarily from van der Waals forces, and the EDA-EDA, EDA-water and water-water interactions are mainly due to hydrogen bond formation. The binding energ of single EDA molecule to the nanotube is nearly three times larger than the corresponding value found for water (4.3 versus 1.5 kcal mol, respectively). The EDA molecules readily stick to and diffuse along the CNT surface. As a resulf mixing of the EDA and water films does not occur on the timescale of the MD simulations. The EDA film reduces the hydrophobicity of the nanotube surface and acts like a prototypical surfactant in stabilizing the suspension of carbon nanotubes in water. For this presentation, we use the MD simulations to determine how the presence of the carbon nanotube surface perturbs the properties of EDA-water mixtures.

Jaffe, Richard L.↗
DOE OSTI2021

Adsorption of ethylenediamine on Cu surfaces: attributes of a successful capping molecule using first-principles calculations

The shape-controlled synthesis of Cu nanocrystals can benefit a wide range of applications, though challenges exist in achieving high and selective yields to a particular shape. Capping agents play a pivotal role in controlling shape, but their exact role remains ambiguous. In this study, the adsorption of ethylenediamine (EDA) on Cu(100) and Cu(111) was investigated with quantum density functional theory (DFT) to reveal the complex roles of EDA in promoting penta-twinned Cu nanowire growth. We find EDA has stronger binding on Cu(100) than on Cu(111), which agrees the general expectation that penta-twinned Cu nanowires express facets with stronger capping-molecule binding. Despite this stronger binding, ab initio thermodynamics reveals the surface energy of EDA-covered Cu(111) is lower than that EDA-covered Cu(100) at all solution-phase EDA chemical potentials, so there is no thermodynamic driving force for penta-twinned nanowires. We also investigated the capability of EDA to protect Cu surfaces from oxidation in water by quantifying energy barriers for a water molecule to diffuse through EDA layers on Cu(100) and Cu(111). The energy barrier on Cu(100) is significantly lower, which supports observations of faster oxidation of Cu(100) in electrochemical experiments. Thus, we elucidate another possible function of a capping agent – to enable selective oxidation of crystal facets. This finding adds to the general understanding of successful attributes of capping agents for shape-selective nanocrystal growth.

36 MATERIALS SCIENCE↗
DOE OSTI2020

An Electrochemically Mediated Amine Regeneration Process with a Mixed Absorbent for Postcombustion CO 2 Capture

Electrochemically mediated amine regeneration (EMAR) was recently developed to avoid the use of thermal means to release CO2 captured from postcombustion flue gas in the benchmark amine process. To address concerns related to the high vapor pressure of ethylenediamine (EDA) as the primary amine used in EMAR, a mixture of EDA and aminoethylethanolamine (AEEA) was investigated. The properties of the mixed amine systems, including the absorption rates, electrolyte pH and conductivity, and CO2 capacity, were evaluated in comparison with those of solely EDA. The mixed amine system had similar properties to that of EDA, indicating no significant changes would be necessary for the future implementation of the EMAR process with mixed amines as opposed to that with just EDA. The electrochemical performance of the mixed amines in terms of the cell voltage, gas desorption rate, electron utilization, and energetics was also investigated. A 50/50 mixture of EDA and AEEA displayed the lowest energetics: ~10% lower than that of 100% EDA. With this mixture, a continuous EMAR process, in which the absorption column was connected to the electrochemical cell as the desorption stage, was tested over 100 h. The cell voltage was very stable and there was a steady gas output close to theoretical values. The desorbed gas was further analyzed and found to be 100% CO2, confirming no evaporation of the amine. The mixed absorbent composition was also characterized using titration and nuclear magnetic resonance (NMR) spectroscopy, and the results showed no amine degradation. Furthermore, these findings that demonstrate a stable, low vapor pressure absorbent with improved energetics are promising and could be a guideline for the future development of EMAR for CO2 capture from flue gas and other sources.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS2010

Analysis of Flight Management System Predictions of Idle-Thrust Descents

To enable arriving aircraft to fly optimized descents computed by the flight management system (FMS) in congested airspace, ground automation must accurately predict descent trajectories. To support development of the predictor and its uncertainty models, descents from cruise to the meter fix were executed using vertical navigation in a B737-700 simulator and a B777-200 simulator, both with commercial FMSs. For both aircraft types, the FMS computed the intended descent path for a specified speed profile assuming idle thrust after top of descent (TOD), and then it controlled the avionics without human intervention. The test matrix varied aircraft weight, descent speed, and wind conditions. The first analysis in this paper determined the effect of the test matrix parameters on the FMS computation of TOD location, and it compared the results to those for the current ground predictor in the Efficient Descent Advisor (EDA). The second analysis was similar but considered the time to fly a specified distance to the meter fix. The effects of the test matrix variables together with the accuracy requirements for the predictor will determine the allowable error for the predictor inputs. For the B737, the EDA prediction of meter fix crossing time agreed well with the FMS; but its prediction of TOD location probably was not sufficiently accurate to enable idle-thrust descents in congested airspace, even though the FMS and EDA gave similar shapes for TOD location as a function of the test matrix variables. For the B777, the FMS and EDA gave different shapes for the TOD location function, and the EDA prediction of the TOD location is not accurate enough to fully enable the concept. Furthermore, the differences between the FMS and EDA predictions of meter fix crossing time for the B777 indicated that at least one of them was not sufficiently accurate.

Stell, Laurel↗
DOE OSTI2021

DART-PFLOTRAN: An ensemble-based data assimilation system for estimating subsurface flow and transport model parameters

Ensemble-based Data Assimilation (EDA), based on the Monte Carlo approach, has been effectively applied to estimate model parameters through inverse modeling in subsurface flow and transport problems. However, implementation of EDA approach involves a complicated workflow that include setting up and executing ensemble forward model simulations, processing observations and model simulation results for parameter updates, and repeat for sequential or iterative EDA. To facilitate the management of such workflow and lower the barriers for adopting EDA-based parameter estimation in subsurface science, we develop a generic software frame-work linking the Data Assimilation Research Testbed (DART) with a massively parallel subsurface FLOw and TRANsport code PFLOTRAN. The new DART-PFLOTRAN leverages both the core data assimilation engines in DART and the computational power afforded by PFLOTRAN. In addition to the standard smoother and filtering options, DART-PFLOTRAN enables an iterative EDA workflow based on the Ensemble Smoother for Multiple Data Assimilation method (ES-MDA) to improve estimation accuracy for nonlinear forward problems. Here, we verify the implementation of ES-MDA in DART-PFLOTRAN using two synthetic cases designed to estimate static permeability and dynamic exchange fluxes across the riverbed, respectively, from continuous temperature measurements made across a depth profile. One-dimensional hydro-thermal simulations are performed in both cases to relate temperature responses with the parameters of interest. In the case of estimating dynamic parameters, we demonstrate the flexibility of DART-PFLOTRAN in automating sequential ES-MDA workflow, which will significantly reduce the time researchers spend on managing complex workflows in similar applications. Both studies yield accurate estimations of the parameters compared to their synthetic truth, while ES-MDA leads to more accurate estimation when a high level of nonlinearity exist between observed responses and unknown parameters. With a code base in Python and Fortran, DART-PFLOTRAN paves the way for applications in large-scale subsurface inverse modeling by automating the complex workflow of sequential ES-MDA that can be executed on various computing platforms.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Probing radical–molecule interactions with a second generation energy decomposition analysis of DFT calculations using absolutely localized molecular orbitals

Intermolecular interactions between radicals and closed-shell molecules are ubiquitous in chemical processes, ranging from the benchtop to the atmosphere and extraterrestrial space. While energy decomposition analysis (EDA) schemes for closed-shell molecules can be generalized for studying radical–molecule interactions, they face challenges arising from the unique characteristics of the electronic structure of open-shell species. In this work, we introduce additional steps that are necessary for the proper treatment of radical–molecule interactions to our previously developed unrestricted Absolutely Localized Molecular Orbital (uALMO)-EDA based on density functional theory calculations. A “polarize-then-depolarize” (PtD) scheme is used to remove arbitrariness in the definition of the frozen wavefunction, rendering the ALMO-EDA results independent of the orientation of the unpaired electron obtained from isolated fragment calculations. The contribution of radical rehybridization to polarization energies is evaluated. It is also valuable to monitor the wavefunction stability of each intermediate state, as well as their associated spin density profiles, to ensure the EDA results correspond to a desired electronic state. The examples suggest that this second generation uALMO-EDA is a useful tool for furthering one's understanding of both energetic and property changes associated with radical–molecule interactions.

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

From Intermolecular Interaction Energies and Observable Shifts to Component Contributions and Back Again: A Tale of Variational Energy Decomposition Analysis

Quantum chemistry in the form of density functional theory (DFT) calculations is a powerful numerical experiment for predicting intermolecular interaction energies. However, no chemical insight is gained in this way beyond predictions of observables. Energy decomposition analysis (EDA) can quantitatively bridge this gap by providing values for the chemical drivers of the interactions, such as permanent electrostatics, Pauli repulsion, dispersion, and charge transfer. These energetic contributions are identified by performing DFT calculations with constraints that disable components of the interaction. This review describes the second-generation version of the absolutely localized molecular orbital EDA (ALMO-EDA-II). The effects of different physical contributions on changes in observables such as structure and vibrational frequencies upon complex formation are characterized via the adiabatic EDA. Example applications include red- versus blue-shifting hydrogen bonds; the bonding and frequency shifts of CO, N 2 , and BF bound to a [Ru(II)(NH 3 ) 5 ] 2 + moiety; and the nature of the strongly bound complexes between pyridine and the benzene and naphthalene radical cations. Additionally, the use of ALMO-EDA-II to benchmark and guide the development of advanced force fields for molecular simulation is illustrated with the recent, very promising, MB-UCB potential.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1998

Environmental Radiation Measurements on the Mir Space Station: Internal Experiment Program - Program 1

As part of the NASA/Mir Phase 1B Science Program, the ionizing radiation environment inside and outside the Russian Mir's Space Station was monitored using a combination of Thermoluminescent Detectors (TLD) and CR-39 Plastic Nuclear Track Detectors (PNTD). Radiation measurements inside the Mir station were carried out using six Area Passive Dosimeters (APD), four located inside the Mir Base Block and two located inside the Kvant 2 module, during the NASA-2/Mir-21, NASA-3/Mir-22 and NASA-4/Mir-23 missions. The radiation environment under low shielding was measured using an External Dosimeter Array (EDA) mounted on the outer surface of the Kvant 2 module. The external radiation environment and a location inside the Kvant 2 roughly corresponding to the location of the EDA were monitored for 130 days during the NASA- 4/Mir-23 and NASA-5/Mir-24 missions. Dose rates measured by APD TLDs ranged from 271 to 407 microGy/d during the NASA-2/Mir-21 mission, from 265 to 378 microGy/d during the NASA-3/Mir-22 mission, and from 287 to 421 microGy/d during the NASA-4/Mir-23 mission. APD PNTDs have been analyzed and LET spectra have been Cenerated for the five APDs exposed on the NASA-2/Mir-21 mission and for two APD PNTDs exposed on the NASA-3/Mir-22 mission. Dose equivalent rates on the NASA-2/Mir-21 mission ranged from 513 microSv/d in the Kvant 2 module to 710 microSv/d on the floor of the Base Block. Dose as a function of shielding depth in TLDs has been measured in the thin TLD stacks including in the EDA. EDA dose range from 72.5 Gy under 0.0146 g/sq cm to 0.093 Gy under 3.25 g/sq cm of shielding. Readout and analysis of the reaming PNTDs form the NASA-3/Mir-22 mission and PNTDs from the NASA-4/Mir-23 mission (including those from the EDA) is ongoing and will be completed during the final year of this experiment. Dose equivalent rates for the NASA-3/Mir-22 and NASA-4/Mir-23 APDs will then be determined and comparisons will be made with both model calculations and with results from similar measurements.

Benton, E. V.↗