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DOE OSTI2025

Giant Dipole Moments: Remarkable Effects Mono‐, Di‐, and Tri‐ Hydrated 5,6‐Diaminobenzene‐1,2,3,4‐Tetracarbonnitrile

The molecule 5,6-diaminobenzene-1,2,3,4-tetracarbonnitrile (MOI) was first synthesized by Müllen and coworkers in 2016 and boasts an ultrastrong dipole moment of $14.1\pm 0.7$ Debye in THF. Gas phase DFT computations do not fully reflect this ultrastrong dipole moment, demonstrating the role of solvent in increasing this dipole moment. Here, we investigate the effect of solvent molecule position on the dipole moment of this species, computationally examining systems with giant dipole moments. These systems are optimized in the gas phase with the B3LYP functional, employing the aug-cc-pVTZ and def2-TZVP basis sets, as well as the B3LYP-D3BJ/aug-cc-pVTZ functional in Orca. Single point DLPNO-CCSD/aug-cc-pVDZ results were obtained from Orca and Psi4, as well as DLPNO-CCSD(T)/CBS information from Psi4. Additionally, these are compared to the dipole moments of di- and tri-hydrated systems, and the SMD models for THF and water at the B3LYP/aug-cc-pVTZ level of theory. The dissociation energies, HOMO-LUMO energy gaps, and dipole moments are presented. These metrics show the nh1nh1′ THF system boasts the largest dissociation energy and dipole moment of the singly solvated systems, due to its strong hydrogen bonding. The importance of solvent placement is highlighted and may guide the synthesis of macromolecules or organic frameworks incorporating the MOI or MOI-like subunits. Remarkably, a single solvent molecule provides a good model for the difference between the gas phase and solvated species. The predicted gas phase dipole moments computed with B3LYP/aug-cc-pVTZ for the MOI, its monohydrated complex, dihydrated complex, and its trihydrated complex are 9.6, 14.2, 16.0, and 16.8 Debye, respectively.

dipole↗

NASA NTRS1999

Airborne Spectral Measurements of Surface-Atmosphere Anisotropy for Arctic Sea Ice and Tundra

Angular distributions of spectral reflectance for four common arctic surfaces: snow-covered sea ice, melt-season sea ice, snow-covered tundra, and tundra shortly after snowmelt were measured using an aircraft based, high angular resolution (1-degree) multispectral radiometer. Results indicate bidirectional reflectance is higher for snow-covered sea ice than melt-season sea ice at all wavelengths between 0.47 and 2.3 pm, with the difference increasing with wavelength. Bidirectional reflectance of snow-covered tundra is higher than for snow-free tundra for measurements less than 1.64 pm, with the difference decreasing with wavelength. Bidirectional reflectance patterns of all measured surfaces show maximum reflectance in the forward scattering direction of the principal plane, with identifiable specular reflection for the melt-season sea ice and snow-free tundra cases. The snow-free tundra had the most significant backscatter, and the melt-season sea ice the least. For sea ice, bidirectional reflectance changes due to snowmelt were more significant than differences among the different types of melt-season sea ice. Also the spectral-hemispherical (plane) albedo of each measured arctic surface was computed. Comparing measured nadir reflectance to albedo for sea ice and snow-covered tundra shows albedo underestimated 5-40%, with the largest bias at wavelengths beyond 1 pm. For snow-free tundra, nadir reflectance underestimates plane albedo by about 30-50%.

Arnold, G. Thomas↗

NASA NTRS1972

Laboratory simulation of diffuse reflectivity from a cloudy planetary atmosphere.

For the first time measurements in the multiple scattering regime of the diffuse reflectivity as a function of single scattering albedo have been made in a geometry that may be simulated by a plane parallel atmosphere of large optical depth. A comparison between the measurements and a theoretical computation of the diffuse reflectivity is presented. The measurements are within 1% agreement with the theoretical calculations for two different sizes of scattering particles which are larger than and smaller than the wavelength of the incident light, corresponding to the Mie and Rayleigh regimes, respectively.

Margolis, J. S.↗

NASA NTRS1999

TFaNS Tone Fan Noise Design/Prediction System: System Description, CUP3D Technical Documentation and Manual for Code Developers - Volume 1

TFaNS is the Tone Fan Noise Design/Prediction System developed by Pratt & Whitney under contract to NASA Lewis (presently NASA Glenn). The purpose of this system is to predict tone noise emanating from a fan stage including the effects of reflection and transmission by the rotor and stator and by the duct inlet and nozzle. These effects have been added to an existing annular duct/isolated stator noise prediction capability. TFaNS consists of: The codes that compute the acoustic properties (reflection and transmission coefficients) of the various elements and write them to files. Cup3D: Fan Noise Coupling Code that reads these files, solves the coupling problem, and outputs the desired noise predictions. AWAKEN: CFD/Measured Wake Postprocessor which reformats CFD wake predictions and/or measured wake data so it can be used by the system. This volume of the report provides technical background for TFaNS including the organization of the system and CUP3D technical documentation. This document also provides information for code developers who must write Acoustic Property Files in the CUP3D format. This report is divided into three volumes: Volume I: System Description, CUP3D Technical Documentation, and Manual for Code Developers; Volume II: User's Manual, TFaNS Vers. 1.4; Volume III: Evaluation of System Codes.

Topol, David A.↗

NASA NTRS1999

TFaNS Tone Fan Noise Design/Prediction System: User's Manual - Volume 2

TFaNS is the Tone Fan Noise Design/Prediction System developed by Pratt & Whitney under contract to NASA Lewis (presently NASA Glenn). The purpose of this system is to predict tone noise emanating from a fan stage including the effects of reflection and transmission by the rotor and stator and by the duct inlet and nozzle. These effects have been added to an existing annular duct/isolated stator noise prediction capability. TFaNS consists of: the codes that compute the acoustic properties (reflection and transmission coefficients) of the various elements and write them to files. CUP3D: Fan Noise Coupling Code that reads these files, solves the coupling problem, and outputs the desired noise predictions. AWAKEN: CFD/Measured Wake Postprocessor which reformats CFD wake predictions and/or measured wake data so it can be used by the system. This volume of the report provides information on code input and file structure essential for potential users of TFANS. This report is divided into three volumes: Volume 1. System Description, CUP3D Technical Documentation, and Manual for Code Developers; Volume 2. User's Manual, TFANS Vers. 1.4; Volume 3. Evaluation of System Codes.

Topol, David A.↗

NASA NTRS1999

TFaNS Tone Fan Noise Design/Prediction System: Evaluation of System Codes - Volume 3

TFANS is the Tone Fan Noise Design/Prediction System developed by Pratt & Whitney under contract to NASA Lewis (presently NASA Glenn). The purpose of this system is to predict tone noise emanating from a fan stage including the effects of reflection and transmission by the rotor and stator and by the duct inlet and nozzle. These effects have been added to an existing annular duct/isolated stator noise prediction capability. TFANS consists of: The codes that compute the acoustic properties (reflection and transmission coefficients) of the various elements and write them to files. Cup3D: Fan Noise Coupling Code that reads these files, solves the coupling problem, and outputs the desired noise predictions. AWAKEN: CFD/Measured Wake Postprocessor which reformats CFD wake predictions and/or measured wake data so it can be used by the system. This volume of the report evaluates TFANS versus full-scale and ADP 22" fig data using the semi-empirical wake modelling in the system. This report is divided into three volumes: Volume 1: System Description, CUP3D Technical Documentation, and Manual for Code Developers; Volume II: User's Manual, TFANS Version 1.4; Volume III: Evaluation of System Codes.

Topol, David A.↗

NASA NTRS2000

Video Based Sensor for Tracking 3-Dimensional Targets

Video-Based Sensor for Tracking 3-Dimensional Targets The National Aeronautics and Space Administration's (NASAs) Marshall Space Flight Center (MSFC) has been developing and testing video-based sensors for automated spacecraft guidance for several years, and the next generation of video sensor will have tracking rates up to 100 Hz and will be able to track multiple reflectors and targets. The Video Guidance Sensor (VGS) developed over the past several years has performed well in testing and met the objective of being used as the terminal guidance sensor for an automated rendezvous and capture system. The first VGS was successfully tested in closed-loop 3-degree-of-freedom (3- DOF) tests in 1989 and then in 6-DOF open-loop tests in 1992 and closed-loop tests in 1993-4. Development and testing continued, and in 1995 approval was given to test the VGS in an experiment on the Space Shuttle. The VGS flew in 1997 and in 1998, performing well for both flights. During the development and testing before, during, and after the flight experiments, numerous areas for improvement were found. The VGS was developed with a sensor head and an electronics box, connected by cables. The VGS was used in conjunction with a target that had wavelength-filtered retro-reflectors in a specific pattern, The sensor head contained the laser diodes, video camera, and heaters and coolers. The electronics box contained a frame grabber, image processor, the electronics to control the components in the sensor head, the communications electronics, and the power supply. The system works by sequentially firing two different wavelengths of laser diodes at the target and processing the two images. Since the target only reflects one wavelength, it shows up well in one image and not at all in the other. Because the target's dimensions are known, the relative positions and attitudes of the target and the sensor can be computed from the spots reflected from the target. The system was designed to work from I meter out to I 10 meters. The VGS was mounted on the Space Shuttle while its target was mounted on the Spartan free-flyer carried on the same Shuttle flight. The VGS tracked the Spartan at ranges up to 170m, and the VGS range data very closely matched the range data from the Hand-Held Laser- Rangefinder used by the astronauts on board the Shuttle. While the VGS was designed primarily as a terminal guidance sensor for an automated spacecraft, it could be applied to other uses. It could be used as an alignment aid for an operator of a remote system (giving position and attitude feedback data, as well as a camera view of the target), as a feedback system for a robotic arm, or for automated vehicle guidance. The next generation VGS, with its higher tracking rates, smaller size, and lower power could be used in more places than the original VGS, and by using LED's instead of laser diodes, the system would be eye-safe at any range. Other possible uses include tracking 3-dimensional objects with retro-reflectors mounted at various locations or motion analysis by placing several retro-reflectors on the moving object and tracking them at high speeds. There are few sensors capable of performing tasks similar to those the VGS can perform, and the next generation VGS will be even more capable than the original. Some of this work is previously presented in the papers.

Howard, R. T.↗

NASA NTRS2000

The Video Guidance Sensor: Space, Earth, Ground, and Sea

Engineers at the Marshall Space Flight Center (MSFC) have been developing and testing video-based sensors for automated spacecraft guidance for several years. The next generation of Video Guidance Sensor (VGS) is being designed to be faster and more capable than ever. It will have applications to relative position measurement in any field of endeavor. The system works by sequentially firing two different wavelengths of laser diodes at the target (which has retroreflectors) and processing the two images. Since the target only reflects one wavelength, it shows up well in one image and not at all in the other. Because the target's dimensions are known, the relative positions and attitudes of the target and the sensor can be computed from the spots reflected from the target. The current sensor operates at 5 Hz at ranges from 1 to 110 meters with a 20 deg. field-of-view. The Video Guidance Sensor (VGS) developed over the past several years has performed well in testing and met the objective of being used as the terminal guidance sensor for an automated rendezvous and capture system. The first VGS was successfully tested in closed-loop 3-degree-of-freedom (3-DOF) tests in 1989 and then in 6-DOF open-loop tests in 1992 and closed-loop tests in 1993-4. Development and testing continued, and in 1995 approval was given to test the VGS in an experiment on the Space Shuttle. The VGS flew in 1997 and in 1998, performing well during both flight experiments. During the development and testing before, during, and after the flight experiments, numerous areas for improvement were found. The next generation of VGS is being designed to operate at up to 100 Hz tracking rates and at ranges from 0.5 to 200 meters. In addition to its use as a spacecraft guidance sensor, it could be used as an alignment aid for an operator of a remote system (giving position and attitude feedback data), as a feedback system for a robotic arm, or for automated vehicle guidance. The next generation VGS, with its higher tracking rates, smaller size, and lower power could be used in more places than the original VGS, and by using LED's instead of laser diodes, the system would be eye-safe at any range. More potential applications include aerial station keeping (keeping 2 or more autonomous aircraft within particular relative positions), under-water robotics, and the guidance of ground vehicles in predefined areas equipped with sets of targets.

Howard, Richard T.↗

NASA NTRS1976

Computer Program for Calculation of Complex Chemical Equilibrium Compositions, Rocket Performance, Incident and Reflected Shocks, and Chapman-Jouguet Detonations. Interim Revision, March 1976

A detailed description of the equations and computer program for computations involving chemical equilibria in complex systems is given. A free-energy minimization technique is used. The program permits calculations such as (1) chemical equilibrium for assigned thermodynamic states (T,P), (H,P), (S,P), (T,V), (U,V), or (S,V), (2) theoretical rocket performance for both equilibrium and frozen compositions during expansion, (3) incident and reflected shock properties, and (4) Chapman-Jouguet detonation properties. The program considers condensed species as well as gaseous species.

Sanford Gordon↗

NASA NTRS1983

The effect of oceanic whitecaps and foams on pulse-limited radar altimeters

Based on electromagnetic field theory of stratified media, the microwave reflectivity of a sea surface covered by whitecaps and foams at 13.9 GHz was computed. The computed results show that the reflectivity declines with increasing thickness of foams. The reflectivity of the sea surface without any whitecaps or foams is 0.6066 (20 C, S:35 per thousand), but it will be less than 0.15 when the thickness of foam cover is more than 0.3 cm. While gathering the data of whitecap and foam coverage in situ and reviewing whitecapping models, it can be shown that the effect of oceanic whitecaps and foams on the measured results of a pulse-limited radar altimeter working at high frequencies will not be negligible in high sea state conditions.

Zheng, Q. A.↗

NASA NTRS2003

TFaNS-Tone Fan Noise Design/Prediction System: Users' Manual TFaNS Version 1.5

TFaNS is the Tone Fan Noise Design/Prediction System developed by Pratt & Whitney under contract to NASA Glenn. The purpose of this system is to predict tone noise emanating from a fan stage including the effects of reflection and transmission by the rotor and stator and by the duct inlet and nozzle. The first version of this design system was developed under a previous NASA contract. Several improvements have been made to TFaNS. This users' manual shows how to run this new system. TFaNS consists of the codes that compute the acoustic properties (reflection and transmission coefficients) of the various elements and writes them to files, CUP3D Fan Noise Coupling Code that reads these files, solves the coupling problem, and outputs the desired noise predictions, and AWAKEN CFD/Measured Wake Postprocessor which reformats CFD wake predictions and/or measured wake data so they can be used by the system. This report provides information on code input and file structure essential for potential users of TFaNS.

Topol, David A.↗

NASA NTRS1992

A solar radiation model for use in climate studies

A solar radiation routine is developed for use in climate studies that includes absorption and scattering due to ozone, water vapor, oxygen, carbon dioxide, clouds, and aerosols. Rayleigh scattering is also included. Broadband parameterization is used to compute the absorption by water vapor in a clear atmosphere, and the k-distribution method is applied to compute fluxes in a scattering atmosphere. The reflectivity and transmissivity of a scattering layer are computed analytically using the delta-four-stream discrete-ordinate approximation. The two-stream adding method is then applied to compute fluxes for a composite of clear and scattering layers. Compared to the results of high spectral resolution and detailed multiple-scattering calculations, fluxes and heating rate are accurately computed to within a few percent. The high accuracy of the flux and heating-rate calculations is achieved with a reasonable amount of computing time. With the UV and visible region grouped into four bands, this solar radiation routine is useful not only for climate studies but also for studies on photolysis in the upper atmosphere and photosynthesis in the biosphere.

Chou, Ming-Dah↗

NASA NTRS1984

Inversion of vegetation canopy reflectance models for estimating agronomic variables. III - Estimation using only canopy reflectance data as illustrated by the suits model. IV - Total inversion of the SAIL model

The possibility of estimating agronomic and spectral parameters for a vegetation canopy from the canopy reflectance (CR) data in the infrared region is investigated for a set of solar/view directions. It is shown that such an estimation is possible, in principle, for the Suits (1972) model for a homogeneous canopy. The technique is then applied to a more complex model, the SAIL (scattering by arbitrarily inclined leaves) model which explicitly includes the leaf angle distribution in the computation of the canopy reflectance. It is concluded that, given the expected accuracy of CR measurements and the accuracy of the SAIL model in representing CR in the infrared region, the agronomic parameters, leaf area index, and leaf angle distribution can be estimated fairly accurately using ancillary data on spectral parameters.

Goel, N. S.↗

NASA NTRS1977

Mathematical models for the reflection coefficients of lossy dielectric half-spaces with application to transient responses of chirped pulses

Reflection coefficients are found at normal incidence for a large class of homogeneous lossy half-spaces with a one-dimensionally inhomogeneous or stratified lossy layer on top. Solutions are in terms of Hankel functions of complex argument to decrease cancellation error at high frequencies. One special case is that of layers on a homogeneous half-space where the dielectric constant in each layer may vary in a quite general manner. A Wronskian is used to insure the critical computations are correct. The reflection of chirped pulses is considered. Solutions are obtained by applying the fast Fourier transform. It is found that for a typical relatively long normalized 'long' pulse the power reflected as a function of time is essentially the power reflection coefficient for the frequencies swept out, whereas for a relatively short 'long' pulse, with the same relative change in frequency and the same number of oscillations there is only the uniform attenuation by the power reflection coefficient of the center frequency. By a 'long' pulse we mean a pulse whose spatial length is long compared to the thickness of the reflecting layer.

Evans, D. D.↗

NASA NTRS1990

Dark materials in Valles Marineris - Indications of the style of volcanism and magmatism on Mars

Computer mapping of spectral reflectance in Viking Orbiter I multispectral images is combined with photogeological interpretation and used to examine the geological significance of the dark materials in Valles Marineris, a canyon system that provides a unique view of the interior of the Martian crust. Special consideration is given to the relation of the dark materials to the past episodes of tectonism, volcanic activity, and igneous intrusion. Spectral mapping suggests that the dark floor-covering materials in the lower canyon are derived from a thick deposit composed of mafic glass, possibly an ancient Martian analogue of the lunar terra mantling deposits. Application of computer mapping techniques to probable young volcanic materials in the central troughs yields an inferred distribution of volcanic activity consistent with the interpretation of extrusion along faults near the margins of the canyon floors. The results support the hypothesis that Valles Marineris originated through tectonic extension.

Geissler, Paul E.↗

DOE OSTI2025

Toward equitable environmental exposure modeling through convergence of data, open, and citizen sciences: an example of air pollution exposure modeling amidst increasing wildfire smoke

Exposure modeling is critical in environmental epidemiology and human health but may face challenges (e.g., skewed data, unequal error, context-insensitive validation, and computational demands). Modeling decisions reflect the intended use of the models and the values that modelers prioritize. We aimed to provide a conceptual framework and machine learning (ML) modeling protocols that address these issues. With 500m-gridded hourly PM 2.5 and O 3 levels in Illinois before, during, and after the 2023 Canadian wildfire season as a motivating example, we conducted modeling experiments to evaluate modeling methods, guided by three domains we propose based on theories of science: 1) Data Diversity, leveraging open and citizen science data to enhance inclusivity, parsimony, and representativeness; 2) Equitable Accuracy, ensuring fairly distributed uncertainties across subpopulations; and 3) Sustainable Modeling, balancing accuracy with reducing computational demands to promote accessibility for under-resourced researchers. Here, we found that ML with publicly available data can achieve high accuracy. Depending on methods, performance may vary substantially, even with identical input data. Large but skewed data may reduce performance. Misuse of cross-validation protocols can underestimate prediction error; although we observed R 2 s of ∼98 %, the modeled estimates varied significantly, indicating the need for careful model validation. By using new modeling protocols including representativeness-considered training and validation data and a new loss function, we achieved high agreement between estimates and ground-based measurements (e.g., R 2 = ∼90 % for PM 2.5 ; ∼80 % for O 3 ), equally distributed errors across sociodemographic strata and urban–rural divides, and reduction in computation time—from several weeks or months to a few days.

Exposure assessment↗

NASA NTRS2019

Electromagnetic Scattering by Discrete Random Media. IV: Coherent Backscattering

The problem of backscattering of light by a discrete random medium illuminated by an obliquely incident plane electromagnetic wave is considered.The analysis is performed in a linear-polarization basis and includes a complete derivation of the cross reflection matrix for a layer with densely and sparsely distributed particles, the design of an approximate method for computing the ladder and cross reflection matrices in the case of a semi-infinite medium with a sparse distribution of particles, the derivation of the relations between the elements of the ladder and cross reflection matrices in the exact backscattering direction for dense and sparse media, and the development of practical algorithms for solving the underlying integral equations by the method of Picard iterations and the discrete ordinate method. Simulation results for particles with large size parameters are also presented.

Adrian Doicu↗

NASA NTRS1976

Observations from ERTS of overgrazing and cultivation impact on the earth's surface

ERTS-1 imagery was surveyed for cases of anthropogenic impact, similar to that in the Sinai, evidenced by the Sinai/Negev demarcation line. Reflectivities in several such cases were analyzed using ERTS computer compatible tapes. Sharp increases of surface reflectivity show the severe impact of overgrazing found in several places around the world. Agricultural cultivation can also result in pronounced change of reflectivities, as evidenced by the Montana, USA/Canada demarcation line. Such processes have probably been going on since prehistoric times, increasing with the human population and with the population of the grazing herds.

Otterman, J.↗