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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 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
NASA NTRS1984

Effects of aircraft and flight parameters on energy-efficient profile descents in time-based metered traffic

The influence of several parameters on the time required to fly a nominal profile descent of a B-737 from an entry fix to a metering fix 75 n.mi. away was studied. The ground distance for the constant speed segment was adjusted in each case so that the aircraft would always arrive at the metering fix position at the completion of the five segments of the profile descent. The influence of eight parameters on the same nominal profile descent is outlined, but the method used for the off nominal cases was changed. The time calculated for the constant speed segment in the nominal case is used for all off nominal cases. This method allows the aircraft to arrive at the metering fix before or after the profile descent is complete. It is shown that descent Mach number and wind speed have a large effect on the time error, whereas weight was a much smaller effect.

Dejarnette, F. R.↗
NASA NTRS1994

Millimeter, microwave, hard X-ray, and soft X-ray observations of energetic electron populations in solar flares

We present comparisons of multiwavelength data for a number of solar flares observed during the major campaign of 1991 June. The different wavelengths are diagnostics of energetic electrons in different energy ranges: soft X-rays are produced by electrons with energies typically below 10 keV, hard X-rays by electrons with energies in the range 10-200 keV, microwaves by electrons in the range 100 keV-1 MeV, and millimeter-wavelength emission by electrons with energies of 0.5 MeV and above. The flares in the 1991 June active period were remarkable in two ways: all have very high turnover frequencies in their microwave spectra, and very soft hard X-ray spectra. The sensitivity of the microwave and millimeter data permit us to study the more energetic (greater than 0.3 MeV) electrons even in small flares, where their high-energy bremsstrahlung is too weak for present detectors. The millimeter data show delays in the onset of emission with respect to the emissions associated with lower energy electrons and differences in time profiles, energy spectral indices incompatible with those implied by the hard X-ray data, and a range of variability of the peak flux in the impulsive phase when compared with the peak hard X-ray flux which is two orders of magnitude larger than the corresponding variability in the peak microwave flux. All these results suggest that the hard X-ray-emitting electrons and those at higher energies which produce millimeter emission must be regarded as separate populations. This has implications for the well-known 'number problem' found previously when comparing the numbers of non thermal electrons required to produce the hard X-ray and radio emissions.

Kundu, M. R.↗
NASA NTRS2004

Compact Instrument for Measuring Profile of a Light Beam

The beamviewer is an optical device designed to be attached to a charge-coupled-device (CCD) image detector for measuring the spatial distribution of intensity of a beam of light (the beam profile ) at a designated plane intersecting the beam. The beamviewer-and-CCD combination is particularly well suited for measuring the radiant- power profile (for a steady beam) or the radiant-energy profile (for a pulsed beam) impinging on the input face or emerging from the output face of a bundle of optical fibers. The beamviewer and-CCD combination could also be used as a general laboratory instrument for profiling light beams, including beams emerging through small holes and laser beams in free space.

Papanyan, Valeri↗
DOE OSTI2025

First-Principles-Based Study of the Decomposition of Phenol and Hydroquinone on Pt(111) Combined with Quantitative Information from XPS Spectra to Address the Impact of Coverage and Number of Hydroxyl Functional Groups

A combined first-principles-based and experimental X-ray photoelectron spectroscopy approach was used to investigate the thermal decomposition of two model biofuel compounds, phenol and hydroquinone, on Pt(111) at both low and high coverages. The DFT-based approach yields adsorption geometries and energies, activation barriers and core-level binding energy shifts for C 1s and O 1s. Increasing the coverage in the theoretical model leads to slight shifts in core-level binding energies─toward higher values for C 1s and lower values for O 1s. It also alters the energy profiles of the decomposition reaction pathway, resulting in weaker adsorption energies and changes in both reaction and activation barriers. At low temperatures, we observe a multilayer for phenol and hydroquinone upon adsorption, with desorption occurring at 200 and 270 K, respectively. Following desorption of the multilayer, decomposition proceeds via initial O–H bond scission, followed by two parallel pathways involving either C–H or C–C bond scission, whereby in the case of phenol C–H bond scission occurs first. Here, we further provide characteristic core level binding energies by theoretical calculations that are subsequently used in experimental analyses, establishing a reference database for key spectra of phenolic functionalities applicable to a range of catalytic reactions.

09 BIOMASS FUELS↗
DOE OSTI2024

Analysis of Control Behavior in Eco-Driving Speed Optimization Using Pontryagin’s Minimum Principle

The energy efficiency of autonomous vehicles can be improved by selecting an optimized speed profile. Energy savings can be maximized by performing control optimization with knowledge of the powertrain characteristics and future driving conditions. Previous studies have shown that Pontryagin’s minimum principle (PMP) performs well in vehicle speed optimization problems. Building on the methods proposed in previous studies, the contribution of this study is to derive meaningful observations from the concepts and results of PMP to enhance the understanding of the control problem. In particular, the switching behavior of the control mode is analyzed with supportive variables, such as ξ and mv, which dictates the changes in the control modes. Additionally, the existence of the singular control is analyzed, which helps in understanding the cruise driving in the control problem. Finally, we obtain several solutions that satisfy various boundary conditions along with a map of the reachable states, and discuss the impact of cruise driving. This is helpful for designing practical control concepts for real-world applications based on this map. Previous studies have contributed significantly to this control problem; however, this study provides a better understanding of the issue and offers guidance and inspiration for future real-world applications based on these meaningful observations.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2025

HydraGNN v4.0

The new version of HydraGNN v4.0 provides additional core capabilities, such as: Inclusion of multi-body atomistic cluster expansion MACE, polarizable atom interaction neural network PAINN, and equivariant principal neighborhood aggregation (PNAEq) among the message passing layers supported -Inclusion of graph transformers to directly model long-range interactions between nodes that are distant in the graph topology Integration of graph transformers with message passing layers by combining the graph embedding generated by the two mechanisms, which allows for an improved expressivity of the HydraGNN architecture Improved re-implementation of multi-task learning (MTL) to allow its use for stabilized training across imbalanced, multi-source, multi-fidelity data Introduction of multi-task parallelism, a newly proposed type of model parallelism specifically for MTL architectures, which allows to dispatch different output decoding heads to different GPU devices Integration of multi-task parallelism with pre-existing distributed data parallelism to enable a 2D parallelization for distributed training Improved portability of the distributed training across Intel GPUs, which has been testes on ALCF exascale supercomputer Aurora Inclusion of 2-level fine-grained energy profilers portable across NVIDIA, AMD, and Intel GPUs to monitor the power and energy consumption associated with different functions executed by the HydraGNN code during data pre-load and training Restructuring of previous examples and inclusion of new sets of examples to illustrate the download, preprocess, and training of HydraGNN models on new large-scale open-source datasets for atomistic materials modeling (e.g., Alexandria, Transition1x, OMat24, OMol25)

Lupo Pasini, Massimiliano [Oak Ridge National Labo↗
NASA NTRS1981

Pilot guidance and display considerations for energy efficient flight profiles

Two computer programs are applied to energy efficient flight operation in order to minimize aircraft operating costs. One algorithm (OPTIM) computes vertical flight profiles which optimize direct operating costs, including fuel and time costs, for an aircraft flying over a fixed range and with a fixed time-of-arrival. The second program (TRAGEN) simulates an aircraft steered to fly along a specified vertical flight trajectory, in order to examine fuel and cost penalties involved in flying nonoptimal trajectories. Constraints such as air traffic control procedures, and atmospheric and weight conditions are considered and supported by graphs and diagrams. The use of the algorithms as preflight planning tools is discussed, emphasizing OPTIM's future application for on-board energy management. Finally, research questions concerning pilot guidance and display considerations for advanced energy/flight management systems are addressed.

Samms, K. H.↗
NASA NTRS2016

Laser-Induced Fluorescence Measurements of Energetic Ions in a 100-A LaB6 Hollow Cathode

Increasingly long-duration space missions require a better understanding of the failure mechanisms of hollow cathodes to enable prediction of lifetime. Energetic ions have been measured in the plume of hollow cathodes but the energies are higher than can be explained classically. One of the mechanisms that appears to be contributing to the ion heating is ion acoustic turbulence (IAT), which has been investigated with plasma probes recently at JPL. In this work the ion velocity distribution has been measured using laser-induced fluorescence (LIF) at several high-current operating conditions on the centerline of a 100 A class hollow cathode at JPL. A retarding potential analyzer was (RPA) was used to measure the ion energy profile in the far plume and a Langmuir probe was used to measure electron temperature and plasma potential fluctuations. RPA energies are shown to correlate with the values measured by LIF. The ion temperature is shown to increase with distance downstream of the cathode. A parametric study of the ion heating as a function of discharge current and cathode flow rate was performed. It was found that for increasing current the ion temperature evolution did not vary even though the wave IAT wave energy increased. The effect of flow rate was more pronounced, with higher values reducing both ion temperature and wave energy linearly. These results indicate that IAT is at least partially responsible for energetic ion production in the hollow cathode plume.

Dodson, Christopher A.↗
DOE OSTI2026

Transfer Learning Meets Embedded Correlated Wavefunction Theory for Chemically Accurate Molecular Simulations: Application to Calcium Carbonate Ion Pairing

Achieving chemical accuracy for molecular simulations remains a central challenge in computational chemistry. Here, we present an embedded correlated wavefunction transfer learning (ECW-TL) framework for accurately simulating molecular dynamics in the condensed phase. ECW-TL incorporates high-level electron exchange and correlation effects in ECW theory while preserving the training and computational efficiency of machine-learned interatomic potentials. We demonstrate the framework on Ca 2+ –CO 3 2– ion pairing in aqueous solution, a key process underlying CO 2 mineralization in seawater. As proof of principle, we first show that fine-tuning a DFT-revPBE-D3(BJ) baseline model with embedded-DFT-SCAN data reproduces the DFT-SCAN free-energy surface within 1 kcal/mol across all solvation states. Extending the framework to embedded MP2 and localized natural-orbital CCSD(T) further refines the free-energy profile, revealing the crucial role of exact electron exchange and correlation in determining ion-pair stability and structure. The computed ion-pair association free energy is in quantitative agreement with experimental measurements, further validating the accuracy of the ECW-TL framework. ECW-TL thus provides a general, data-efficient route for transferring CW accuracy to efficient simulations of complex aqueous and interfacial chemical processes.

cluster chemistry↗
NASA NTRS1997

Adsorption and solvation of ethanol at the water liquid-vapor interface: a molecular dynamics study

The free energy profiles of methanol and ethanol at the water liquid-vapor interface at 310K were calculated using molecular dynamics computer simulations. Both alcohols exhibit a pronounced free energy minimum at the interface and, therefore, have positive adsorption at this interface. The surface excess was computed from the Gibbs adsorption isotherm and was found to be in good agreement with experimental results. Neither compound exhibits a free energy barrier between the bulk and the surface adsorbed state. Scattering calculations of ethanol molecules from a gas phase thermal distribution indicate that the mass accommodation coefficient is 0.98, and the molecules become thermalized within 10 ps of striking the interface. It was determined that the formation of the solvation structure around the ethanol molecule at the interface is not the rate-determining step in its uptake into water droplets. The motion of an ethanol molecule in a water lamella was followed for 30 ns. The time evolution of the probability distribution of finding an ethanol molecule that was initially located at the interface is very well described by the diffusion equation on the free energy surface.

NASA Discipline Exobiology↗
NASA NTRS2009

A Monte-Carlo Model for the Formation of Radiation-induced Chromosomal Aberrations

Purpose: To simulate radiation-induced chromosome aberrations in mammalian cells (e.g., rings, translocations, and dicentrics) and to calculate their frequency distributions following exposure to DNA double strand breaks (DSBs) produced by high-LET ions. Methods: The interphase genome was assumed to be comprised of a collection of 2 kbp rigid-block monomers following the random-walk geometry. Additional details for the modeling of chromosomal structure, such as chromosomal domains and chromosomal loops, were included. A radial energy profile for heavy ion tracks was used to simulate the high-LET pattern of induced DSBs. The induced DSB pattern depended on the ion charge and kinetic energy, but always corresponded to the DSB yield of 25 DSBs/cell/Gy. The sum of all energy contributions from Poisson-distributed particle tracks was taken to account for all possible one-track and multi-track effects. The relevant output of the model was DNA fragments produced by DSBs. The DSBs, or breakpoints, were defined by (x, y, z, l) positions, where x, y, z were the Euclidian coordinates of a DSB, and where l was the relative position along the genome. Results: The code was used to carry out Monte Carlo simulations for DSB rejoinings at low doses. The resulting fragments were analyzed to estimate the frequencies of specific types of chromosomal aberrations. Histograms for relative frequencies of chromosomal aberrations and P.D.F.s (probability density functions) of a given aberration type were produced. The relative frequency of dicentrics to rings was compared to empirical data to calibrate rejoining probabilities. Of particular interest was the predicted distribution of ring sizes, irrespective of their frequencies relative to other aberrations. Simulated ring sizes were . 4 kbp, which are far too small to be observed experimentally (i.e., by microscopy) but which, nevertheless, are conjectured to exist. Other aberrations, for example, inversions, translocations, as well as multi-centrics were also recorded. Conclusion: High-LET DNA damage affects the frequencies of chromosomal aberrations. The ratio of rings to dicentrics is correct for the genomic size cut-offs corresponding to available experimental data. The present work predicts a relative abundance of small rings following irradiation by heavy ions.

Ponomarev, Artem L.↗
NASA NTRS1996

A Simulated Spectrum of Convectively Generated Gravity Waves: Propagation from the Tropopause to the Mesopause and Effects on the Middle Atmosphere

This work evaluates the interaction of a simulated spectrum of convectively generated gravity waves with realistic middle atmosphere mean winds. The wave spectrum is derived from the nonlinear convection model described by Alexander et al. that simulated a two-dimensional midlatitude squall line. This spectrum becomes input to a linear ray tracing model for evaluation of wave propagation as a function of height through climatological background wind and buoyancy frequency profiles. The energy defined by the spectrum as a function of wavenumber and frequency is distributed spatially and temporally into wave packets for the purpose of estimating wave amplitudes at the lower boundary of the ray tracing model. A wavelet analysis provides an estimate of these wave packet widths in space and time. Without this redistribution of energies into wave packets the Fourier analysis alone inaccurately assumes the energy is evenly distributed throughout the storm model domain. The growth with height of wave amplitudes is derived from wave action flux conservation coupled to a convective instability saturation condition. Mean flow accelerations and wave energy dissipation profiles are derived from this analysis and compared to parameterized estimates of gravity wave forcing, providing a measure of the importance of the storm source to global gravity wave forcing. The results suggest that a single large convective storm system like the simulated squall line could provide a significant fraction of the zonal mean gravity wave forcing at some levels, particularly in the mesosphere. The vertical distributions of mean flow acceleration and energy dissipation do not much resemble the parameterized profiles in form because of the peculiarities of the spectral properties of the waves from the storm source. The ray tracing model developed herein provides a tool for examining the role of convectively generated waves in middle atmosphere physics.

Alexander, Joan↗
NASA NTRS1996

A Simulated Spectrum of Convectively Generated Gravity Waves: Propagation from the Tropopause to the Mesopause and Effects on the Middle Atmosphere

This work evaluates the interaction of a simulated spectrum of convectively generated gravity waves with realistic middle atmosphere mean winds. The wave spectrum is derived from the nonlinear convection model described by Alexander et al. [1995] that simulated a two-dimensional midlatitude squall line. This spectrum becomes input to a linear ray tracing model for evaluation of wave propagation as a function of height through climatological background wind and buoyancy frequency profiles. The energy defined by the spectrum as a function of wavenumber and frequency is distributed spatially and temporally into wave packets for the purpose of estimating wave amplitudes at the lower boundary of the ray tracing model. A wavelet analysis provides an estimate of these wave packet widths in space and time. Without this redistribution of energies into wave packets the Fourier analysis alone inaccurately assumes the energy is evenly distributed throughout the storm model domain. The growth with height of wave amplitudes is derived from wave action flux conservation coupled to a convective instability saturation condition. Mean flow accelerations and wave energy dissipation profiles are derived from this analysis and compared to parameterized estimates of gravity wave forcing, providing a measure of the importance of the storm source to global gravity wave forcing. The results suggest that a single large convective storm system like the simulated squall line could provide a significant fraction of the zonal mean gravity wave forcing at some levels, particularly in the mesosphere. The vertical distributions of mean flow acceleration and energy dissipation do not much resemble the parameterized profiles in form because of the peculiarities of the spectral properties of the waves from the storm source. The ray tracing model developed herein provides a tool for examining the role of convectively generated waves in middle atmosphere physics.

Alexander, M. Joan↗
NASA NTRS1989

Relativistic electron transport and bremsstrahlung production in solar flares

A Monte Carlo simulation of ultrarelativistic electron transport in solar flare magnetic loops has been developed. It includes Coulomb, synchrotron, and bremsstrahlung energy losses; pitch-angle scattering by Alfven and whistler turbulence in the coronal region of the loop; and magnetic mirroring in the converging magnetic flux tubes beneath the transition region. Depth distributions, time profiles, energy spectra, and angular distributions of the resulting bremsstrahlung emission are calculated. It is found that both the preferential detection of solar flares with greater than 10 MeV emission near the limb of the sun and the observation of ultrarelativistic electron bremsstrahlung from flares on the disk are consequences of the loop transport model. The declining portions of the observed time profiles of greater than 10 MeV emission from solar flares can also be accounted for, and it is proposed that these portions are determined by transport and not acceleration.

Miller, James A.↗
DOE OSTI2025

Optimizing Energy For Delivery Drones - A Comprehensive Tool Set For Drone Energy Calculation And Drone Fleet Optimization

This tool is intended to be deployed for potential customers to compare the energy profiles across various drone types/classes. The primary factors considered were design of the drone, the weight of the drone, the weight of the payload, and how the drone is flown. It has energy comparison metrics like "Drone (A) vs Drone (B) ", "Drone vs Ground Vehicle", "Drone Energy from delivery via landing versus hovering". It also includes the ability to determine the number of drones and batteries needed to optimally deliver goods from a chosen location to a set of destinations.

Mendadhala, Rohit [Idaho National Laboratory (INL)↗
DOE OSTI2024

Energy conversion and transport in molecular-scale junctions

Molecular-scale junctions (MSJs) have been considered the ideal testbed for probing physical and chemical processes at the molecular scale. Due to nanometric confinement, charge and energy transport in MSJs are governed by quantum mechanically dictated energy profiles, which can be tuned chemically or physically with atomic precision, offering rich possibilities beyond conventional semiconductor devices. While charge transport in MSJs has been extensively studied over the past two decades, understanding energy conversion and transport in MSJs has only become experimentally attainable in recent years. As demonstrated recently, by tuning the quantum interplay between the electrodes, the molecular core, and the contact interfaces, energy processes can be manipulated to achieve desired functionalities, opening new avenues for molecular electronics, energy harvesting, and sensing applications. This Review provides a comprehensive overview and critical analysis of various forms of energy conversion and transport processes in MSJs and their associated applications. We elaborate on energy-related processes mediated by the interaction between the core molecular structure in MSJs and different external stimuli, such as light, heat, electric field, magnetic field, force, and other environmental cues. Key topics covered include photovoltaics, electroluminescence, thermoelectricity, heat conduction, catalysis, spin-mediated phenomena, and vibrational effects. Furthermore, the review concludes with a discussion of existing challenges and future opportunities, aiming to facilitate in-depth future investigation of promising experimental platforms, molecular design principles, control strategies, and new application scenarios.

Charge transport↗
NASA NTRS1996

Interactions of anesthetics with the membrane-water interface

Although the potency of conventional anesthetics correlates with lipophilicity, an affinity to water also is essential. It was recently found that compounds with very low affinities to water do not produce anesthesia regardless of their lipophilicity. This finding implies that clinical anesthesia might arise because of interactions at molecular sites near the interface of neuronal membranes with the aqueous environment and, therefore, might require increased concentrations of anesthetic molecules at membrane interfaces. As an initial test of this hypothesis, we calculated in molecular dynamics simulations the free energy profiles for the transfer of anesthetic 1,1,2-trifluoroethane and nonanesthetic perfluoroethane across water-membrane and water-hexane interfaces. Consistent with the hypothesis, it was found that trifluoroethane, but not perfluoroethane, exhibits a free energy minimum and, therefore, increased concentrations at both interfaces. The transfer of trifluoroethane from water to the nonpolar hexane or interior of the membrane is accompanied by a considerable, solvent-induced shift in the conformational equilibrium around the C-C bond.

NASA Center ARC↗