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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 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
NASA NTRS1982

A model of the high-latitude ionospheric convection pattern

Mathematical expressions have been constructed that allow the large-scale global convection characteristics of the high-latitude ionosphere to be reproduced. The model contains no discontinuities in the ion convection velocity and as such should be useful in F region chemical models. The number of variables in the model allow such features as the dayside throat and the Harang discontinuity to be modeled. The applicability of the model to magnetospheric physics is limited by the exclusion of large-magnitude small-scale flow features associated with discrete arcs and by the inability of the model to produce separate flow cells at the same local time.

Heelis, R. A.↗
DOE OSTI2026

Foundation models for atomistic simulation of chemistry and materials

Conventional computational methods for modeling chemical and materials systems are limited by system size and timescale, forcing a trade-off between quantum-mechanical accuracy and the sampling needed for realistic observables. Large language and vision foundation models — pre-trained on massive datasets using transformer architectures — have revolutionized many fields. It is thus interesting to ask whether a foundation model — subject to suitable data, parameter scaling and training — could enable learned simulations of chemistry and materials. Here, in this study, we review the field of machine-learned interatomic potentials (MLIPs) and posit that scaling up large and diverse chemical and materials datasets and highly expressive architectures using advanced training strategies should result in models that are: more efficient, transferable, robust to out-of-distribution scenarios, and easier to fine-tune to a variety of downstream physical observables than models trained from scratch on small datasets corresponding to specific, targeted atomistic simulation tasks. We provide specific criteria for creating such large-scale MLIP foundation models, coordinated strategies for their development, evaluation and deployment, and highlight potential emergent capabilities that could transform predictive simulations in chemistry and materials science and accelerate discovery across multiple technological domains.

Yuan, Eric C.-Y. [University of California, Berkel↗
DOE OSTI2025

High Pressure Measurement of Soot Formation Applicable to Energetic Materials Fireballs

The addition of hydrogen and oxygen to a hydrocarbon fuel mixture has a significant effect on its sooting tendencies at high pressures. Understanding the mechanism behind the formation of soot is key to proper chemical modeling of fireballs. The objective of this research is to investigate formation rates and soot induction times of intermediary chemicals resulting from energetic material combustion. Three intermediaries, acetylene (C2H2), ethylene (C2H4), and propyne (C3H4-P) are studied. Here, a laser spectroscopy system was utilized to measure soot formation, induction time, and detail the time histories of soot experiments performed using the University of Central Florida high pressure shock tube facility.

Loye, Timothy [University of Central Florida, Orla↗
NASA NTRS1990

Giotto IMS measurements of the production rate of hydrogen cyanide in the coma of Comet Halley

The ion composition measurements in the ionosphere of Comet Halley by the ion mass spectrometer (IMS) experiment on the Giotto spacecraft are used to estimate the relative abundance of HCN. From a comparison of the normalized number density of ions with mass-to-charge (M/q) ratio of 28 AMU/e with steady-state photochemical models, it can be determined that the production rate of HCN directly from the central nucleus is Q(HCN) is less than about 0.0002 Q(H2O) at the time of Giotto encounter. The related photochemical- model calculations also indicate that Q(NH3)/Q(H2O) at the time of Giotto encounter. The related photo-chemical model calculations also indicate that Q(HN3)/Q(H2O) equals about 0.005, in agreement with recent determination from ground-based observations. The estimated value of Q(HCN) is lower than the relative abundance of Q(HCN)/Q(H2O) of about 0.001, as derived from radio observations of the 88.6 GHz emission of the J = 1 - 0 transition of HCN. The difference may be the result of time variations of the coma composition and dynamics, as well as other model-dependent effects.

Ip, W.-H.↗
NASA NTRS1995

HCl absorption toward Sagittarius B2

We have detected the 626 GHz J = 1 approaches 0 transition of hydrogen chloride (H(sup 35)Cl) in absorption against the blending of the three hyperfine components of this transition by the velocity profile of Sgr B2 observed in other species. The apparent optical depth of the line is tau approximately equal to 1, and the minimum HCl column density is 1.6 x 10(exp 14)/sq cm. A detailed radiative transfer model was constructed which includes collisional and radiative excitation, absorption and emission by dust, and the radial variation of temperature and density. Good agreement between the model and the data is obtained for HCl/H2 approximately 1.1 x 10(exp -9). Comparison of this result to chemical models indicates that the depletion factor of gas-phase chlorine is between 50-180 in the molecular envelope surrounding the SgrB2(N) and (M) dust cores.

Zmuidzinas, J.↗
NASA NTRS1975

Some aspects of the ozone-depletion problem in the stratosphere

A preliminary investigation of O3 depletion by NOx in the exhaust of an SST wake is presented. Initial calculations were made using a model employing a two-step chemistry mechanism consisting of an NOx catalytic cycle and assuming total NOx and the ratio NO/NO2 to be conserved. The results indicate O3 depletion in the wake much less severe than reported in earlier investigations which used a much larger reaction rate constant. Subsequent investigation revealed, however, that even the current O3 depletion rates appear too large. Because of the apparent deficiencies in the two-step chemical model, a model is presented with a more realistic chemical mechanism without the requirement for NO conservation. Results indicate that total NOx and initial NO/NO2 ratio play an important role in determining O3 depletion. Furthermore, only in the case of rather extreme concentrations of water vapor or unrealistically large photolysis rates is there any significant conversion of NOx to HNO3.

Gupta, R. N.↗
NASA NTRS1992

More rapid polar ozone depletion through the reaction of HOCl with HCl on polar stratospheric clouds

The direct reaction of HOCl with HCl is shown here to play a critical part in polar ozone loss. Observations of high levels of OClO and ClO in the springtime Antarctic stratosphere confirm that most of the available chlorine is in the form of ClO(x). But current photochemical models have difficulty converting HCl to ClO(x) rapidly enough in early spring to account fully for the observations. Here, a chemical model is used to show that the direct reaction of HOCl with HCl provides the missing mechanism. As alternative sources of nitrogen-containing oxidants have been converted in the late autumn to inactive HNO3 by known reactions on the sulfate layer aerosols, the reaction of HOCl with HCl on polar stratospheric clouds becomes the most important pathway for releasing that stratospheric chlorine which goes into polar night as HCl.

Prather, Michael J.↗
NASA NTRS1990

Modeling the chemistry of the dense interstellar clouds. I - Observational constraints for the chemistry

A search for correlations arising from molecular line data is made in order to place constraints on the chemical models of interstellar clouds. At 10 to the 21st H2/sq cm, N(CO) for dark clouds is a factor of six greater than the value for diffuse clouds. This implies that the strength of the UV radiation field where CO shields itself from dissociation is about one-half the strength of the average Galactic field. The dark cloud data indicate that the abundance of CO continues to increase with A(V) for directions with A(V) of 4 mag or less, although less steeply with N(H2) than for diffuse clouds. For H2CO, a quadratic relationship is obtained in plots versus H2 column density. The data suggest a possible turnover at the highest values for A(V). NH3 shows no correlation with H2, C(O-18), HC3N, or HC5N; a strong correlation is found between HC5N and HC3N, indicating a chemical link between the cyanopolyynes.

Federman, S. R.↗
NASA NTRS1982

Polarization studies of the Venus UV contrasts - Cloud height and haze variability

The present investigation is concerned with the measurement of differences in the polarization of bright and dark areas on Venus. The differential polarization is matched by simple models in which the cloud height, amount of submicron haze above the clouds, and absorber amount in the clouds are varied. Physical and chemical models consistent with the findings are proposed. The differences in polarization between bright and dark ultraviolet features on Venus are found to have a straightforward interpretation in terms of known constituents of the atmosphere near the cloud tops. The observations of the polarization in four colors over 2 1/2 Venus years imply that the submicron haze and UV absorbers are anticorrelated, and that the clouds lie slightly (approximately 1 km) lower in the dark regions. These findings pose strong constraints on any model for the brightness variations in the UV.

Esposito, L. W.↗
DOE OSTI2026

Optimization of Desalination Systems with Detailed Water Chemistry through Integration of Reaktoro in WaterTAP

Chemistry predictions are critical for an accurate estimation of performance and costs in desalination process models, which allows for the estimation of the value of new technologies and the viability of treating new water sources. Herein, we present how an implicit function formulation can be used to integrate the chemical modeling package, Reaktoro, into the techno-economic assessment and modeling platform, WaterTAP. This approach resolves the critical issues of integrating large-scale thermodynamic models and databases into equation-oriented process models while allowing more flexibility relative to previously presented surrogate-based methods. We describe how this integration into Pyomo and WaterTAP models is implemented and used through the open-source package Reaktoro-PSE . We first validate this integration approach by performing optimization on a previously presented desalination treatment train with softening and acid addition as the pretreatment steps. Then, to demonstrate the value of this approach, we extend the cost-optimization problem to include the simultaneous addition of lime and soda ash for softening, and HCl and H 2 SO 4 in the acidification steps. Finally, we were able to confirm the previously established results that were obtained by using surrogate models and demonstrate that the implicit function approach enables exploration of different feedwater compositions and a larger number of chemicals and their combinations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1984

An analysis of the annual cycle in upper stratospheric ozone

The mid-latitude upper stratospheric ozone profiles obtained by the solar backscatter ultraviolet instrument on the Nimbus 7 satellite show a clear annual cycle both in the absolute ozone amounts between 0.98 and 15.6 mbar and in the magnitude of disturbances that reveal themselves as longitudinal structure. At the lowest pressure analyzed a winter maximum in ozone exists, but as one progresses downward in altitude a shift in the temporal phase of the annual cycle occurs in the vicinity of 3 to 4 mbar. Comparison of the observed behavior with the predictions of a one-dimensional photochemical model shows a systematic tendency for calculated ozone amount to be 20-27 percent below the data for pressures less than 7.8 mbar. The chemical model successfully predicts the change in phase of the annual cycle, although at a pressure greater than observed. Diagnosis of model results shows the observed shift to be closely coupled to the magnitude of the ozone column density near 3-4 mbar. The wavelength-dependent attenuation of the solar radiation field by ozone alters the relative magnitude of the molecular oxygen and ozone dissociation rates, leading to a change in the temporal phase of the annual cycle.

Frederick, J. E.↗
NASA NTRS1990

Fundamentals of chemistry modeling applicable to a vectorized particle simulation

This paper describes the fundamentals of extending the vectorized particle simulation method derived by Baganoff and McDonald (1990), McDonald and Baganoff (1988), and McDonald (1989) for modeling chemically reacting flows. Details of reaction mechanics per reaction are presented, with particular attention given to the quantum nature of the vibrational mode. The models of reactive flows developed here were verified through a simulation of a superheated diatomic gas relaxing thermochemically to equilibrium in a reservoir.

Haas, Brian L.↗
NASA NTRS2002

Prebiotic Processing induced by Comet and Meteor Impact

In their study of organic synthesis from impact shocks using the laser-induced-plasma (LIP) technique, McKay and Borucki(l) found that organic synthesis preferentially occurred in a reducing gas mixture rich in methane, and not in a mixture rich in carbon dioxide. This result means chemical models based on the thermodynamical equilibrium approach do not apply to shock chemistry. In this study, we employ the technique of reacting flow, i.e., chemical kinetics in a fluid flow, to simulate the chemistry occurring in LIP and in the wake region from comet or meteor impact. Three different air compositions have been used: (1) 1/3 CO2 and 2/3 H2, (2) pure CH4, and (3) 1/4 CH4, 1/4 CO2, and 1/2 H2O. The stoichiometric ratio of gas mixtures (1) and (3) are kept the same. For (1) we obtain equal mole fractions of CO and H2O as the major products and for (2) C2H2 is the major product. In both cases our results are in agreement with Ref. (1). For (3) we find an interesting case where the nature of chemicals produced to be critically dependent on the flowfield temperature. At the higher temperature part of the wake region, CO and H2O are the dominant products, whereas in the cooler region C2H2 is the dominant product. Further studies of these reactions, as well as for the gas mixture including N2, are being pursued.

Dateo, Christopher E.↗
NASA NTRS1980

A physical model of Titan's clouds

A physical model of the formation and growth of aerosols in the atmosphere of Titan has been constructed in light of the observed correlation between variations in Titan's albedo and the sunspot cycle. The model was developed to fit spectral observations of deep methane bands, pressures, temperature distributions, and cloud structure, and is based on a one-dimensional physical-chemical model developed to simulate the earth's stratospheric aerosol layer. Sensitivity tests reveal the model parameters to be relatively insensitive to particle shape but sensitive to particle density, with high particle densities requiring larger aerosol mass production rates to produce compatible clouds. Solution of the aerosol continuity equations for particles of sizes 13 A to about 3 microns indicates the importance of a warm upper atmosphere and a high-altitude mass injection layer, and the production of aerosols at very low aerosol optical depths. Limits are obtained for the chemical production of aerosol mass and the eddy diffusion coefficient, and it is found that an increase in mass input causes a decrease in mean particle size.

Toon, O. B.↗
DOE OSTI2024

Disentangling Acid‐Base Chemistry through Blue Shifting Hydrogen Bond Contributions

The blue shifting of vibrational frequencies in hydrogen bonded molecules, as observed in aqueous environments, has been attributed to local partial charge transfer from solvation. Here, in this study, we extrapolate the blue shift model to the stronger ionic interactions between hydrogen bond acceptors associated with protonation through augmented pH levels and competitive interactions with counter ion pairing. The chemical model we utilize in this work is the aqueous pyridine‐pyridinium equilibrium to characterize the blue shifts observed in the pyridinium chloride ionic system. The observed agreement between observed experimental and calculated spectral shifts shows that the blue shifting model can be extrapolated to stronger interactions and accurately describe the nature of the hydrogen bond.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2001

Modeling Nitrogen Oxides in the Lower Stratosphere

This talk will focus on the status of current understanding (not a historical review) as regards modeling nitrogen oxides (NOy) in the lower stratosphere (LS). The presentation will be organized around three major areas of process understanding: 1) NOy sources, sinks, and transport to the LS, 2) NOy species partitioning, and 3) polar multiphase processes. In each area, process topics will be identified with an estimate of the degree of confidence associated with their representation in numerical models. Several exotic and/or speculative processes will also be discussed. Those topics associated with low confidence or knowledge gaps, weighted by their prospective importance in stratospheric chemical modeling, will be collected into recommendations for further study. Suggested approaches to further study will be presented for discussion.

Kawa, S. Randy↗
NASA NTRS2007

Vacuum Pyrolysis and Related ISRU Techniques

A number of ISRU-related techniques have been developed at NASA Goddard Space Flight Center. The focus of the team has been on development of the vacuum pyrolysis technique for the production of oxygen from the lunar regolith. However, a number of related techniques have also been developed, including solar concentration, solar heating of regolith, resistive heating of regolith, sintering, regolith boiling, process modeling, parts manufacturing, and instrumentation development. An initial prototype system was developed to vaporize regolith simulants using a approx. l square meter Fresnel lens. This system was successfully used to vaporize quantities of approx. lg, and both mass spectroscopy of the gasses produced and Scanning Electron Microscopy (SEM) of the slag were done to show that oxygen was produced. Subsequent tests have demonstrated the use of a larger system With a 3.8m diameter reflective mirror to vaporize the regolith. These results and modeling of the vacuum pyrolysis reaction have indicated that the vaporization of the oxides in the regolith will occur at lower temperature for stronger vacuums. The chemical modeling was validated by testing of a resistive heating system that vaporized quantities of approx. 10g of MLS-1A. This system was also used to demonstrate the sintering of regolith simulants at reduced temperatures in high vacuum. This reduction in the required temperature prompted the development of a small-scale resistive heating system for application as a scientific instrument as well as a proof-of principle experiment for oxygen production.

Cardiff, Eric H.↗
NASA NTRS1995

Too much carbon in NGC253

We have observed C(exp 0) across the nucleus of the starburst galaxy NGC253. C(exp 0) is very bright and we find N(C(exp 0))/N(CO) is between 1.5 and 2.3 across the nucleus. Existing PDR models cannot explain the observed C(exp 0) intensity. The size of the observed region seems to rule out 'simultaneous very early time chemistry' across the nucleus. Chemical models in which C(sup 0)/CO is enhanced deep in molecular clouds by large fluxes of cosmic rays also struggle to explain our observations. The most plausible explanation for the observed C(exp 0) is that the C/O elemental ratio is enhanced in NGC253.

Harrison, Andrew↗