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At least 811 records · Page 45
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

PySIDT: Subgraph Isomorphic Decision Trees for Molecular Property Prediction

Accurate molecular property prediction is important across all fields of chemistry. Deep neural networks (DNNs) have become increasingly popular due to their ability to train automatically, avoiding the incredibly tedious process of constructing and extending traditional property estimation schemes. However, DNNs require large amounts of training data, are challenging to interpret, require large amounts of memory to load even during inference, and have severe difficulties incorporating qualitative chemical knowledge, which are often desired for molecular property prediction tasks. Here, in this study, we present PySIDT (https://github.com/zadorlab/PySIDT), a software for training and running inference on Subgraph Isomorphic Decision Trees (SIDTs). SIDTs are graph-based decision trees made of nodes associated with molecular substructures. Inference is done by descending target molecular structures down the decision tree to nodes with matching subgraph isomorphic substructures and making predictions based on the final (most specific) nodes matched. SIDTs scale down well to dataset sizes much smaller than is feasible for DNNs. As trees of molecular substructures, SIDTs are inherently readable and easy to visualize, making them easy to analyze. They are also straightforward to extend and retrain, facilitate uncertainty estimation, and enable easy integration of expert knowledge. We demonstrate the SIDT approach discussing its application to a diverse range of molecular prediction tasks: rate coefficient estimation, diffusion coefficient estimation, thermochemistry estimation, transition state bond stretch prediction, p K a prediction, stability of molecular structures, stability of surface structures, and prediction of surface lateral interaction energetics. Additionally, we demonstrate the power of the SIDT algorithms in two direct learning curve vanilla comparisons with the popular DNN-based software Chemprop and the popular gradient boosted trees-based software XGBoost on enthalpy of formation and rate coefficient prediction tasks. In particular, in the enthalpy of formation case, vanilla PySIDT is able to outperform vanilla Chemprop and XGBoost across the full range of training/validation set sizes out to 11,560 data points.

Johnson, Matthew Sean [Sandia National Laboratorie↗
NASA NTRS1961

Flight Investigation of Effects of Selected Operating Conditions on the Bending and Torsional Moments Encountered by a Helicopter Rotor Blade

Flight tests have been conducted with a single-rotor helicopter to determine the effects of partial-power descents with forward speed, high-speed level turns, pull-outs from autorotation, and high-forward-speed high-rotor-speed autorotation on the flapwise bending and torsional moments of the rotor blade. One blade of the helicopter was equipped at 14 percent and 40 percent of the blade radius with strain gages calibrated to measure moments rather than stresses. The results indicate that the maximum moments encountered in partial-power descents with forward speed tend to be generally reduced from the maximum moments encountered during partid-power descents at zero forward speed. High-speed level turns and pull-outs from auto-rotation caused retreating-blade stall which produced torsional moments (values up to 2,400 inch-pounds). at the 14-percent-radius station that were as large as those encountered during the previous investigations of retreating-blade stall (values up t o 2,500 inch-pounds). High-forward- speed high-rotor-speed autorotation produced flapwise bending moments (values up to 7,200 inch-pounds) at the 40-percent-radius station which were as large as the flapwise bending moments (values up to 7,800 inch-pounds) a t the 14-percent-radius station encountered during partial - power vertical descents. The results of the present investigation (tip-speed ratios up to 0.325 and an unaccelerated level-flight mean lift coefficient of about 0.6), in combination with the related results of at zero forward speed produce the largest rotor-blade vibratory moments. However, inasmuch as these large moments occur only during 1 percent of the cycles and 88 percent of the cycles are at moment values less than 70 percent of these maximum values in partial-power descents, other conditions, such as high-speed flight where the large moments are combined with large percentages of time spent,must not be neglected in any rotor-blade service-life assessment.

Ludi, LeRoy H.↗
NASA NTRS1960

Effect of Blade Cutout on Power Required by Helicopters Operating at High Tip-Speed Ratios

A numerical study was made of the effects of blade cutout on the power required by a sample helicopter rotor traveling at tip-speed ratios of 0.3, 0.4, and 0.5. The amount of cutout varied from 0 to 0.5 of the rotor radius and the calculations were carried out for a thrust coefficient-solidity ratio of 0.04. In these calculations the blade within the cutout radius was assumed to have zero chord. The effect of such cutout on profile-drag power ranged from almost no effect at a tip-speed ratio of 0.3 to as much as a 60 percent reduction at a tip-speed ratio of 0.5. Optimum cutout was about 0.3 of the rotor radius. Part of the large power reduction at a tip-speed ratio of 0.5 resulted from a reduction in tip-region stall, brought about by cutout. For tip-speed ratios greater than 0.3, cutout also effected a significant increase in the ability of the rotor to overcome helicopter parasite drag. It is thus seen that the adverse trends (at high tip-speed ratios) indicated by the uniform-chord theoretical charts are caused in large measure by the center portion of the rotor. The extent to which a modified-design rotor can actually be made more efficient at high speeds than a uniform-chord rotor will depend in practice on the degree of success in minimizing the blade plan form near the center and on special modifications in center-section profiles. A few suggestions and estimates in regard to such modifications are included herein.

Gessow, Alfred↗
DOE OSTI2020

A cautionary tale: Problems in the valence-CASSCF description of the ground state (X1Σ+) of BF

In the full optimized reaction space and valence-complete active space self-consistent field (vCAS) methods, a set of active orbitals is defined as the union of the valence orbitals on the atoms, all possible configurations involving the active orbitals are generated, and the orbitals and configuration coefficients are self-consistently optimized. Such wave functions have tremendous flexibility, which makes these methods incredibly powerful but can also lead to inconsistencies in the description of the electronic structure of molecules. In this paper, the problems that can arise in vCAS calculations are illustrated by calculations on the BH and BF molecules. BH is well described by the full vCAS wave function, which accounts for molecular dissociation and 2s–2p near-degeneracy in the boron atom. The same is not true for the full vCAS wave function for BF. There is mixing of core and active orbitals at short internuclear distances and swapping of core and active orbitals at large internuclear distances. In addition, the virtual 2π orbitals, which were included in the active space to account for the 2s–2p near degeneracy effect, are used instead to describe radial correlation of the electrons in the F2pπ-like pairs. Although the above changes lead to lower vCAS energies, they lead to higher vCAS+1+2 energies as well as irregularities and/or discontinuities in the potential energy curves. All of the above problems can be addressed by using the spin-coupled generalized valence bond-inspired vCAS wave function for BF, which includes only a subset of the atomic valence orbitals in the active space.

Xu, Lu T. (ORCID:0000000182064902)↗
DOE OSTI2021

Theoretical Analysis of a Single-Stage Gas-Fired Ejector Heat Pump Water Heater

Ejector driven systems have the ability to operate at high efficiencies, utilizing recycled thermal energy as a power source. For a typical ejector heat pump system, the increase of the condenser temperature reduces the coefficient of performance (COP). In addition, if the condenser temperature is higher than the critical temperature, the ejector may not function. In this situation, the condenser temperature must be reduced, and an additional heater will be utilized to heat the production water from the condenser temperature to the desired temperature. In this investigation, a single-stage gas-fired ejector heat pump (EHP) is investigated and thermodynamically modeled in order to optimize the system COP for the purpose of heating water by utilizing the thermal energy from the ambient air. The effects of the high-temperature evaporator (HTE) and low-temperature evaporator (LTE) temperatures on the ejector critical back pressure and the EHP system performance are examined for a HTE temperature range of 120–180 °C and LTE temperatures of 15.5, 17.5, and 19.5 °C. Results show that an optimized COP of the EHP system exists which depends on HTE and LTE temperatures, primary nozzle throat diameters. In addition, it is found that the EHP COP is independent of the ejector COP. From this investigation a maximum EHP COP of 1.31 is able to be achieved for a HTE temperature of 160 °C and a LTE temperature of 19.5 °C with a total heat capacity of 15.98 kW.

Spitzenberger, Jeremy↗
NASA NTRS1972

The coronal transport of the flare associated scatter free electrons

A total of 11 scatter-free electron events from McMath plage region 8905 were observed by IMP 4 during the period from 29 July to 3 August 1967. The transit times and duration of these electron events are examined in detail. The duration of 170- to 1000-keV electrons shows a strong dependence upon the heliolongitude of the associated flare. Typical values of the duration full width at half maximum vary from 4 min at 50 deg W to 12 min at 10 deg and 90 deg W heliolongitudes. In addition, the difference in times at which the maximum intensities of the 22- to 45-keV and 170- to 1000-keV electrons occur is observed to change from 18 min near 50 deg W to 13 min at 10 deg and 90 deg W heliolongitudes. An idealized two-dimensional diffusion model for the transport of these electrons in the solar corona is proposed. The 22- to 45-keV electrons escape promptly from flare site to the feet of the interplanetary magnetic field lines, whereas 170- to 1000-keV electrons suffer slight scattering. The diffusion coefficient for 170- to 1000-keV electrons is estimated to be 3 X 10 to the 18th power sq cm/sec. Finally, a possible relation between the scatter-free and the classical diffusive-type electron events is discussed.

Wang, J. R.↗
NASA NTRS1973

On the design of wave digital filters with low sensitivity properties.

The wave digital filter patterned after doubly terminated maximum available power (MAP) networks by means of the Richard's transformation has been shown to have low-coefficient-sensitivity properties. This paper examines the exact nature of the relationship between the wave-digital-filter structure and the MAP networks and how the sensitivity property arises, which permits implementation of the digital structure with a lower coefficient word length than that possible with the conventional structures. The proper design procedure is specified and the nature of the unique complementary outputs is discussed. Finally, an example is considered which illustrates the design, the conversion techniques, and the low sensitivity properties.

Renner, K.↗
NASA NTRS1974

RSRA sixth scale wind tunnel test. Tabulated balance data, volume 2

Summaries are presented of all the force and moment data acquired during the RSRA Sixth Scale Wind Tunnel Test. These data include and supplement the data presented in curve form in previous reports. Each summary includes the model configuration, wing and empennage incidences and deflections, and recorded balance data. The first group of data in each summary presents the force and moment data in full scale parametric form, the dynamic pressure and velocity in the test section, and the powered nacelle fan speed. The second and third groups of data are the balance data in nondimensional coefficient form. The wind axis coefficient data corresponds to the parametric data divided by the wing area for forces and divided by the product of the wing area and wing span or mean aerodynamic chord for moments. The stability axis data resolves the wind axis data with respect to the angle of yaw.

Ruddell, A.↗
NASA NTRS1977

Photochemistry of the Martian atmosphere

A critical analysis is carried out for models which may be fine tuned to give agreement with observational constraints for O2, CO, and O3 in the Martian lower atmosphere and which are in accord also with upper atmospheric data for O and CO. The models have a number of features in common: dynamic mixing must be exceedingly rapid at heights above 90 km; if heterogeneous processes are not assumed to play a major role in the removal of atmospheric CO and O2, mixing must be rapid at heights between 30 and 40 km. The value implied for the diffusion coefficient in this region depends on the assumptions made regarding the rates for reaction of OH with HO2 to form H2O and the rate of reaction of HO2 with itself to form H2O2. If these reaction rates are taken to have values similar to those used in current models of the earth's stratosphere, the eddy diffusion coefficient at 40 km above the Martian surface should be about 5 by 10 to the seventh power sq cm/sec.

Kong, T. Y.↗
NASA NTRS1981

Iodine monofluoride 140-kW laser - Small signal gain and operating parameters

Output energies in excess of 4 mJ in a 30-nsec FWHM pulse (140-kW peak power) have been obtained from a discharge-pumped IF laser for a cavity output coupling of 35%. In addition, oscillation on a new transition of the IF (E-A) band at 472.7 nm has been observed. By measurement of the output power of the laser for various values of output mirror transmission, the small signal gain and loss coefficients were found to be (3.1 + or - 0.7)%/cm and 0.3%/cm, respectively.

Dlabal, M. L.↗
NASA NTRS1981

On eigensolutions for discontinuous liners in a duct containing uniform mean flow

Sound attenuation in a rectangular acoustically lined duct containing uniform mean flow is analytically investigated using the generalized Wiener-Hopf technique. Uniqueness of the solution is enforced for lined sections of the finite axial extent by imposing edge conditions at the liner interface. Possible edge conditions are considered, including the Kutta condition, and the causal solution corresponding to edge conditions is considered the best choice. Solution methods such as the mode matching and singularity methods imply differing edge conditions, and results show that power attenuation is insensitive to the imposed edge conditions, although significant differences are observed for the reflection coefficient. The amplitude of the exponentially increasing instability mode in the lined section must be set to zero as a first approximation to the nonlinear situation, and results indicate that measurements of the reflection factor can be used to make a more definite decision about physically appropriate edge conditions.

Koch, W.↗
NASA NTRS1985

Cosmic ray modulation and merged interaction regions

Beyond several AU, interactions among shocks and streams give rise to merged interaction regions in which the magnetic field is turbulent. The integral intensity of . 75 MeV/Nuc cosmic rays at Voyager is generally observed to decrease when a merged interaction region moves past the spacecraft and to increase during the passage of a rarefaction region. When the separation between interaction regions is relatively large, the cosmic ray intensity tends to increase on a scale of a few months. This was the case at Voyager 1 from July 1, 1983 to May 1, 1984, when the spacecraft moved from 16.7 to 19.6 AU. Changes in cosmic ray intensity were related to the magnetic field strength in a simple way. It is estimated that the diffusion coefficient in merged interaction regions at this distance is similar to 0.6 x 10 to the 22nd power sq cm/s.

Burlaga, L. F.↗
NASA NTRS1987

Example on how to model and simulate turbulence for flight simulators

Analytical developments relative to gust response are discussed. Turbulence length scale, spectral functions, zero crossing values, gust loads analysis, power spectral techniques for analyzing the response of aircraft in turbulence, the spectrum of the rolling moment coefficient, and the spectrum correction factor are among the issues considered.

Houbolt, John C.↗
NASA NTRS1990

Theory and experimental technique for nondestructive evaluation of ceramic composites

The important ultrasonic scattering mechanisms for SiC and Si3N4 ceramic composites were identified by examining the interaction of ultrasound with individual fibers, pores, and grains. The dominant scattering mechanisms were identified as asymmetric refractive scattering due to porosity gradients in the matrix material, and symmetric diffractive scattering at the fiber-to-matrix interface and at individual pores. The effect of the ultrasonic reflection coefficient and surface roughness in the ultrasonic evaluation was highlighted. A new nonintrusive ultrasonic evaluation technique, angular power spectrum scanning (APSS), was presented that is sensitive to microstructural variations in composites. Preliminary results indicate that APSS will yield information on the composite microstructure that is not available by any other nondestructive technique.

Generazio, Edward R.↗
NASA NTRS1990

Cosmic-ray pitch angle scattering in isotropic turbulence. II - Sensitive dependence on the dissipation range spectrum

The leading-order quasi-linear expressions for cosmic-ray pitch-angle scattering in isotropic magnetic turbulence were analyzed using three separate spectral forms: the Gaussian, the exponential, and the power-law. It is shown that the low-energy limit for the pitch-angle diffusion coefficient did not universally yield the 'slab' results obtained with a Gaussian dissipation range by Bieber et al. (1988). Instead, it was found that the low-energy limit depends on the steepness of the dissipation range spectrum, and the asymptotic functional forms can range between the slab results and the Fisk et al. (1974) results. It is also shown that the 90-deg pitch-angle limit displays a sensitive dependence on the form of the dissipation range spectrum and can depart dramatically from either the slab result or the result of Fisk.

Smith, Charles W.↗
NASA NTRS1945

Heat-transfer coefficients for air flowing in round tubes, in rectangular ducts, and around finned cylinders

Report reviews published data and presents some new data on heat transfer to air flowing in round tubes, in rectangular ducts, and around finned cylinders. The available data for heat transfer to air in straight ducts of rectangular and circular cross section have been correlated in plots of Stanton number versus Reynolds number to provide a background for the study of the data for finned cylinders. Equations are recommended for both the streamlined and turbulent regions, and data are presented for the transition region between turbulent and laminar flow. Use of hexagonal ends on round tubes causes the characteristics of laminar flow to extend to high Reynolds numbers. Average coefficients for the entire finned cylinder have been calculated from the average temperature at the base of the fins and an equation which was derived to allow for the effectiveness of the fins. The available results for each finned cylinder are correlated herein in terms of graphs of Stanton number versus Reynolds number. In general, for a given Reynolds number, the Stanton number increases with increases in both spacing and width of the fins, and is apparently independent of cylinder diameter and temperature difference. For a given coefficient of heat transfer improved baffles and rough or wavy surfaces give a substantial reduction in pumping power per unit of heat transfer surface and a somewhat smaller decrease in pressure drop. (author)

Drexel, Rober E↗
NASA NTRS1959

Force-Test Investigation of the Stability and Control Characteristics of a 1/4-Scale Model of a Tilt-Wing Vertical-Take-Off-and-Landing Aircraft

A wind-tunnel investigation has been made to determine the aerodynamic characteristics of a 1/4-scale model of a tilt-wing vertical-take-off-and-landing aircraft. The model had two 3-blade single-rotation propellers with hinged (flapping) blades mounted on the wing, which could be tilted from an incidence of 4 deg for forward flight to 86 deg for hovering flight. The investigation included measurements of both the longitudinal and lateral stability and control characteristics in both the normal forward flight and the transition ranges. Tests in the forward-flight condition were made for several values of thrust coefficient, and tests in the transition condition were made at several values of wing incidence with the power varied to cover a range of flight conditions from forward-acceleration (or climb) conditions to deceleration (or descent) conditions The control effectiveness of the all-movable horizontal tail, the ailerons and the differential propeller pitch control was also determined. The data are presented without analysis.

Newsom, William A., Jr.↗