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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 1,225 records · Page 68
All sourcesNASA NTRSDOE OSTI
NASA NTRS1969

Empirical Observations on the Sensitivity of Hot Cathode Ionization Type Vacuum Gages

A study of empirical methods of predicting tile relative sensitivities of hot cathode ionization gages is presented. Using previously published gage sensitivities, several rules for predicting relative sensitivity are tested. The relative sensitivity to different gases is shown to be invariant with gage type, in the linear range of gage operation. The total ionization cross section, molecular and molar polarizability, and refractive index are demonstrated to be useful parameters for predicting relative gage sensitivity. Using data from the literature, the probable error of predictions of relative gage sensitivity based on these molecular properties is found to be about 10 percent. A comprehensive table of predicted relative sensitivities, based on empirical methods, is presented.

Summers, R. L.↗
NASA NTRS1971

Large-scale reflection and absorption of solar radiation by clouds as influencing earth radiation budgets - New aircraft measurements.

Discussion of the first results of extensive recent aircraft measurements, in the short wavelengths, of the reflection and absorption properties of clouds and their impact on radiation budget studies. From the data obtained, the albedo of typical cloud types was determined integrally and spectrally. Some preliminary results are also offered for short-wave absorption and the apparent transmission of clouds. The effect of the atmospheric pathlength between sensor and target, exhibited through molecular scattering and aerosol scattering and absorption, is included in the data analysis. Results are also presented on vertical (short-wave) radiative flux profiles, within specific wavelength intervals, from near sea level to altitudes of about 40,000 ft over relatively short time intervals.

Drummond, A. J.↗
DOE OSTI2021

Electronic Structure of Metallophthalocyanines, MPc (M = Fe, Co, Ni, Cu, Zn, Mg) and Fluorinated MPc

In this work, we compute the electronic structure and optical excitation energies of metal-free and transition-metal phthalocyanines (H2Pc and MPc for M = Fe, Co, Ni, Cu, Zn, Mg) using density functional theory with optimally tuned range-separated hybrid functionals (OT-RSH). We show that the OT-RSH approach provides photoemission spectra in quantitative agreement with experiments as well as optical band gaps within 10% of their experimental values, capturing the interplay of localized d-states and delocalized pi-pi* states for these organometallic compounds. We examine the tunability of MPcs and H 2 Pc through fluorination, resulting in quasi-rigid shifts of the molecular orbital energies by up to 0.7 eV. Our comprehensive data set provides a new computational benchmark for gas-phase phthalocyanines, significantly improving upon other density-functional-theory-based approaches.

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

Applying the core-satellite species concept: Characteristics of rare and common riverine dissolved organic matter

Introduction: Dissolved organic matter (DOM) composition varies over space and time, with a multitude of factors driving the presence or absence of each compound found in the complex DOM mixture. Compounds ubiquitously present across a wide range of river systems (hereafter termed core compounds) may differ in chemical composition and reactivity from compounds present in only a few settings (hereafter termed satellite compounds). Here, we investigated the spatial patterns in DOM molecular formulae presence (occupancy) in surface water and sediments across 97 river corridors at a continental scale using the “Worldwide Hydrobiogeochemical Observation Network for Dynamic River Systems—WHONDRS” research consortium. Methods: We used a novel data-driven approach to identify core and satellite compounds and compared their molecular properties identified with Fourier-transform ion cyclotron resonance mass spectrometry (FT-ICR MS). Results: In this work, we found that core compounds clustered around intermediate hydrogen/carbon and oxygen/carbon ratios across both sediment and surface water samples, whereas the satellite compounds varied widely in their elemental composition. Within surface water samples, core compounds were dominated by lignin-like formulae, whereas protein-like formulae dominated the core pool in sediment samples. In contrast, satellite molecular formulae were more evenly distributed between compound classes in both sediment and water molecules. Core compounds found in both sediment and water exhibited lower molecular mass, lower oxidation state, and a higher degree of aromaticity, and were inferred to be more persistent than global satellite compounds. Higher putative biochemical transformations were found in core than satellite compounds, suggesting that the core pool was more processed. Discussion: The observed differences in chemical properties of core and satellite compounds point to potential differences in their sources and contribution to DOM processing in river corridors. Overall, our work points to the potential of data-driven approaches separating rare and common compounds to reduce some of the complexity inherent in studying riverine DOM.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1998

Far Infrared Line Profiles from Photodissociation Regions and Warm Molecular Clouds

This report summarizes the work done under NASA Grant NAG2-1056 awarded to the University of Colorado. The aim of the project was to analyze data obtained over the past several years with the University of Colorado far-infrared heterodyne spectrometer aboard the Kuiper Airborne Observatory. Of particular interest were observations of CO and ionized carbon (C II) in photodissociation regions (PDRS) at the interface between UV-ionized H II regions and the neutral molecular clouds supporting star formation. These data, obtained with a heterodyne spectrometer having a resolution of 3.2 MHz, which is equivalent to a velocity resolution of 0.2 km s(exp -1) at 60 microns and 1.0 km s(exp -1) at 300 microns, were analyzed to obtain physical parameters such as density and temperature in the observed PDR.

Boreiko, R. T.↗
NASA NTRS1974

Radiative property data for Venusian entry: A compendium

A compilation of experimental and calculated data on the radiative properties of species important in Venusian entry is presented. Molecular band systems, atomic lines, free-bound continua, and free-free continua are considered for the principal radiating species of shock-heated carbon dioxide. Data pertinent to the species in the ablation layer are included. The Venus atmosphere so closely approximates pure carbon dioxide (CO2) that the inviscid layer radiation is due almost entirely to thermally excited CO2. Data are included on the violet band system of the cyanogen radical CN. Recommendations are made as to best property values for radiative heating calculations. A review of the basic equations and the relationships of the various emission-absorption gas properties is included.

Jones, J. J.↗
DOE OSTI2022

High-Pressure Investigation of 2,4,6-Trinitro-3-bromoanisole (TNBA): Structural Determination and Piezochromism

Understanding phase transitions in energetic materials is crucial for developing predictive models of detonation. 2,4,6-Trinitro-3-bromoanisole (TNBA), an energetic material, was studied in its single-crystal form up to pressures of 45 GPa in a diamond anvil cell. The material was characterized by using X-ray, Raman, and optical transmission measurements. From single-crystal X-ray diffraction, the ambient structure of TNBA was determined which crystallizes in the P2 1 /c space group having four molecular units per unit cell. The X-ray data up to 9.2 GPa were fitted to a third-order Birch–Murnaghan equation of state by using the parameters K o = 13.2(2.4) GPa and K p = 5.1(1.4). Between 6.8 and 7.3 GPa, a phase transition was inferred in TNBA from concurrent fading of X-ray diffraction, disappearance of Raman peaks, increase in sample fluorescence, and discontinuous color change. The new phase was consistent with an amorphous state of at least partially intact molecules judging from the presence of higher-order Raman modes and irreversibility of the Raman spectra upon release. Piezochromism was observed with the translucent yellow TNBA gradually darkening and becoming opaque black at ~25 GPa. This correlated to the absorption edge gradually shifting to the red in the visible spectrum. Signs of two possible additional structural transitions were detected in the 32.4–41.0 GPa range as suggested by a jump in the absorption edge, the irreversible changes in the absorption spectrum upon release to ambient pressure, and by the lack of Raman modes in recovered samples. Here, the crystal and electronic structures of TNBA were also investigated up to 10 GPa by using DFT calculations and crystal structure prediction (CSP) simulations. In agreement with the experimentally observed transition at 7 GPa, the simulations at 10 GPa found a bevy of polymorphs lower in enthalpy and higher in density than P2 1 /c. The lowest calculated enthalpy structure was determined to be P2 1 2 1 2 1 , being in a different space group than the ambient experimental result.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2000

The Abundances of Solid N2 and Gaseous CO2 in Interstellar Dense Molecular Clouds

We present 2338-2322 per centimeter (4.277-4.307 micrometer) infrared spectra of a number of N2-containing mixed molecular ices and demonstrate that the strength of the infrared "forbidden" band due to the N=N stretch near 2328 per centimeter (4.295 micrometer) is extremely sensitive to the composition of the ice. The strength of the 2328 per centimeter N2 fundamental is significantly enhanced relative to that of pure N2 ice when NH3, H2O, or CO2 are present, but is largely unaffected by the presence of CO, CH4 or O2. We use the laboratory data in coil junction with ISO data that probes several lines-of-sight through dense molecular clouds to place limits on the abundance of interstellar solid phase N2 and the composition of the ices. Deriving upper limits is complicated by the presence of overlapping absorptions due to CO2 gas in the clouds and, in some cases, to photospheric CO in the background star. These upper limits are just beginning to be low enough to constrain interstellar grain models and the composition of possible N2-bearing interstellar ices. We outline the search criteria that will need to be met if solid interstellar N2 is to be detected in the future. We also discuss some of the implications of the presence of warm CO2 gas along the lines-of-sight to embedded protostars and demonstrate that its presence may help resolve certain puzzles associated with the previously derived gas/solid CO2 ratios and the relative abundances of polar and nonpolar ices towards these objects. Finally, we briefly comment on the possible implications of these results for the interpretation of N2 detections on outer solar system bodies.

Sandford, Scott A.↗
DOE OSTI2022

Dissociating the phononic, magnetic and electronic contributions to thermal conductivity: a computational study in alpha-iron

Computational tools to study thermodynamic properties of magnetic materials have, until recently, been limited to phenomenological modeling or to small domain sizes limiting our mechanistic understanding of thermal transport in ferromagnets. Herein, we study the interplay of phonon and magnetic spin contributions to the thermal conductivity in a-iron utilizing non-equilibrium molecular dynamics simulations. It was observed that the magnetic spin contribution to the total thermal conductivity exceeds lattice transport for temperatures up to two-thirds of the Curie temperature after which only strongly coupled magnon-phonon modes become active heat carriers. Characterizations of the phonon and magnon spectra give a detailed insight into the coupling between these heat carriers, and the temperature sensitivity of these coupled systems. Comparisons to both experiments and ab initio data support our inferred electronic thermal conductivity, supporting the coupled molecular dynamics/spin dynamics framework as a viable method to extend the predictive capability for magnetic material properties.

36 MATERIALS SCIENCE↗
NASA NTRS1994

Validation of Multitemperature Nozzle Flow Code

A computer code nozzle in n-temperatures (NOZNT), which calculates one-dimensional flows of partially dissociated and ionized air in an expanding nozzle, is tested against three existing sets of experimental data taken in arcjet wind tunnels. The code accounts for the differences among various temperatures, i.e., translational-rotational temperature, vibrational temperatures of individual molecular species, and electron-electronic temperature, and the effects of impurities. The experimental data considered are (1) the spectroscopic emission data; (2) electron beam data on vibrational temperature; and (3) mass-spectrometric species concentration data. It is shown that the impurities are inconsequential for the arcjet flows, and the NOZNT code is validated by numerically reproducing the experimental data.

Park, Chul↗
NASA NTRS1998

Far Infrared Line Profiles from Photodissociation Regions and Warm Molecular Clouds

This report summarizes the work done under NASA Grant NAG2-1056 awarded to the University of Colorado. The aim of the project was to analyze data obtained over the past several years with the University of Colorado far-infrared heterodyne spectrometer (Betz Boreiko 1993) aboard the Kuiper Airborne Observatory. Of particular interest were observations of CO and ionized carbon (C II) in photodissociation regions (PDRS) at the interface between UV-ionized H II regions and the neutral molecular clouds supporting star formation. These data, obtained with a heterodyne spectrometer having a resolution of 3.2 MHz, which is equivalent to a velocity resolution of 0.2 km/s at 60 microns and 1.0 km/s at 300 microns, were analyzed to obtain physical parameters such as density and temperature in the observed PDR. The publication resulting from the work reported here is appended. No inventions were made nor was any federally owned property acquired as a result of the activities under this grant.

Boreiko, R. T.↗
NASA NTRS1998

Far Infrared Line Profiles from Photodissociation Regions and Warm Molecular Clouds

This report summarizes the work done under NASA Grant NAG2-1056 awarded to the University of Colorado. The aim of the project was to analyze data obtained over the past several years with the University of Colorado far-infrared heterodyne spectrometer (Betz & Boreiko 1993) aboard the Kuiper Airborne Observatory. Of particular interest were observations of CO and ionized carbon (C II) in photodissociation regions (PDRs) at the interface between UV-ionized H II regions and the neutral molecular clouds supporting star formation. These data, obtained with a heterodyne spectrometer having a resolution of 3.2 MHz, which is equivalent to a velocity resolution of 0.2 km/s at 60 microns and 1.0 km/s at 300 microns, were analyzed to obtain physical parameters such as density and temperature in the observed PDR. The publication resulting from the work reported here is appended. No inventions were made nor was any federally owned property acquired as a result of the activities under this grant.

Boreiko, R. T.↗
DOE OSTI2021

Discussion on molecular dynamics (MD) simulations of the asphalt materials

The application of asphalt materials in pavement engineering has been increasingly widespread and sophisticated over the past several decades. Variations in the properties of asphalt binder during mixing, transportation, and paving can affect the performance of asphalt pavement. However, the asphalt material is a non-homogeneous and complex organic substance, consisting of various molecules with widely various molecular weights, elemental compositions, and structures. This complexity leads to difficulties for researchers to clearly and immediately understand the properties of asphalt materials and their variations. The multi-scale research approach combines macroscopic experimental data and microscopic simulation results from a practical engineering perspective. It helps to improve the understanding of asphalt materials. The molecular dynamics (MD) simulation proposes a corresponding molecular model of asphalt material based on experimental data, and the simulation algorithm is able to derive properties similar to those of real asphalt. Here, this paper provides a comprehensive review of the current studies on MD simulation of asphalt materials, including modeling, properties, and multi-scale analysis. As a key part of the computational simulation, this paper discusses the typical asphalt binder and asphalt-aggregate interface models constructed by different groups, and also presents their differences from real samples and their feasibility based on fundamental properties. After the introduction of molecular models, the extensive work made by researchers based on molecular models is categorically reviewed and discussed. The strengths and weaknesses of MD simulation methods in the study of asphalt materials are also summarized in order to provide the reader with a more comprehensive understanding of the relevant contents and to guide subsequent research.

36 MATERIALS SCIENCE↗
NASA NTRS1983

Propagation of sound through the Earth's atmosphere

The data collected at a pressure of one atmosphere for the different temperatures and relative humidities of the air-water vapor mixtures is summarized. The dew point hygrometer used in these measurements did not give reliable results for dew points much above the ambient room temperature. For this reason measurements were not attempted at the higher temperatures and humidities. Viscous wall losses in the resonant tube at 0 C so dominate the molecular relaxation of nitrogen, in the air-water vapor mixture, that reliable data could not be obtained using the free decay method in a resonant tube at one atmosphere. In an effort to obtain viable data at these temperatures, measurements were performed at a pressure of 10 atmospheres. Since the molecular relaxation peak is proportional to the pressure and the viscous losses are proportional to the inverse square root of the pressure the peak height should be measurable at the higher pressure. The tradeoff here is that at 10 atmospheres; the highest relative humidity attainable is 10 percent. The data collected at 10 atmospheres is also summarized.

Meredith, R. W.↗
DOE OSTI2024

Evaluating the Use of Foundational Chemical Language Models in Multimodal Graph Fusion

Rapid and accurate prediction of the physicochemical properties of molecules given their structures remains a key challenge in cheminformatics. Machine learning approaches offer high-throughput options, but the optimality of inductive biases and data representations are up for debate. For example, BERT-based masked language models (MLMs) can be trained in a self-supervised way on hundreds of millions to billions of readily available SMILES strings. Another option is graph neural networks (GNNs), which can operate directly on molecular structures. Yet, generating accurate molecular geometry is computationally expensive, leading to a relative scarcity in data compared to SMILES strings. It is attractive to combine these two paradigms by pre-training an LM on a large corpus of SMILES strings and embedding these representation into a geometric graph neural network. Despite the promise of such an approach, and contrary to previous studies, we find mixed results with the combination of the LMs and GNNs on several molecule datasets. In particular, we found evidence for improvement on the FreeSolv and QM7 benchmarks, but degraded performance on the ESOL, LIPO and QM9 datasets compared to a GNN baseline.

Francel, Collin [University of Alabama]↗
NASA NTRS2012

Rayleigh Scattering Density Measurements, Cluster Theory, and Nucleation Calculations at Mach 10

In an exploratory investigation, quantitative unclustered laser Rayleigh scattering measurements of density were performed in the air in the NASA Langley Research Center's 31 in. Mach 10 wind tunnel. A review of 20 previous years of data in supersonic and Mach 6 hypersonic flows is presented where clustered signals typically overwhelmed molecular signals. A review of nucleation theory and accompanying nucleation calculations are also provided to interpret the current observed lack of clustering. Data were acquired at a fixed stagnation temperature near 990Kat five stagnation pressures spanning 2.41 to 10.0 MPa (350 to 1454 psi) using a pulsed argon fluoride excimer laser and double-intensified charge-coupled device camera. Data averaged over 371 images and 210 pixels along a 36.7mmline measured freestream densities that agree with computed isentropic-expansion densities to less than 2% and less than 6% at the highest and lowest densities, respectively. Cluster-free Mach 10 results are compared with previous clustered Mach 6 and condensation-free Mach 14 results. Evidence is presented indicating vibrationally excited oxygen and nitrogen molecules are absorbed as the clusters form, release their excess energy, and inhibit or possibly reverse the clustering process. Implications for delaying clustering and condensation onset in hypersonic and hypervelocity facilities are discussed.

Balla, R. Jeffrey↗
DOE OSTI2025

Data-Driven Kinetic Reaction Networks for Separation Chemistry

Understanding complex, multistep chemical reactions at the molecular level is a major challenge whose solution would greatly benefit the design and optimization of numerous chemical processes. The separation of rare-earth (4f) and actinide (5f) elements is an example where improving our chemical understanding is important for designing and optimizing new chemistries, even with a limited number of observations. Here, in this work, we leverage data-driven artificial intelligence and machine-learning approaches to develop kinetic reaction networks that describe the liquid–liquid extraction mechanism of uranium using N,N-di-2-ethylhexyl-isobutyramide (DEHiBA). Specifically, we compare and contrast the properties of two classes of models: (1) purely data-driven models that are regularized using chemistry-agnostic, L1 regression and (2) chemistry-informed models that are regularized using relative reaction energies provided by quantum mechanical calculations. We observe that purely data-driven models are unbiased, simple, and accurate in their predictions of experimental measurements when provided with sufficient data but are difficult to fully constrain and interpret. In contrast, chemistry-informed models exhibit significantly improved chemical interpretability and consistency, providing a detailed description of the separation process while achieving high accuracy through ensemble averaging. Overall, the dominant species predicted to be extracted into the organic phase is UO 2 (NO 3 ) 2 (DEHiBA) 2 , agreeing with experimental slope analysis, thermodynamic modeling, EXAFS, and crystal structures. This work demonstrates that leveraging the fundamental structure of the problem can lead to efficient learning schemes that provide both accurate predictions and chemical insights at a low computational cost.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗