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All sources NASA NTRS DOE OSTI

DOE OSTI2022

Multiscale Interaction of Turbulence, Temperature, and Soot Formation: Measurements for Critical Assessments of Chemical Kinetics and Mechanisms

This program targeted an improved understanding of how turbulence affects soot formation chemistry (directly and indirectly) with a particular focus on detailing the multiscale coupling between flow turbulence, mixing, thermal transport, and soot formation kinetics in gas-phase reacting systems. In this project, simultaneous, quantitative multi-dimensional velocity, soot volume fraction, and gas-phase temperature measurements in turbulent non-premixed sooting flames were developed. These new diagnostics tools can be used to elucidate the relative effects of fluid kinematics, mixing, thermal processes, and turbulence/scalar time/length scales on soot formation chemistry and topology. Simultaneous multi-parameter measurements were acquired within a series of flames with different Reynolds numbers and spatial locations to investigate the inter-dependence of soot, temperature, and turbulence within the soot inception, growth, and oxidation region. Preliminary assessment of the results has been completed at the project end and detailed analysis is planned following the completed program.

02 PETROLEUM↗

NASA NTRS1991

Measurements of ClO and O3 from 21 deg N to 61 deg N in the lower stratosphere during February 1988 - Implications for heterogeneous chemistry

The decline in stratospheric ozone at northern midlatitudes in wintertime may be caused by chlorine photochemistry that has been enhanced by heterogeneous reactions. The possibility that the heterogeneous reaction of N2O5 on sulfate aerosols is the cause of this decadal ozone decline is examined by comparing ClO and O3 measurements made in the lower stratosphere during February, 1988, with results from a 2D model. At midlatitudes, the abundances, latitudinal, and seasonal gradients of the observed ClO are similar to the results of a model with heterogeneous chemistry, but are in strong disagreement with the results from the model with only gas-phase chemistry. At low latitudes, agreement is best with the results of the model with only gas-phase chemistry. Limited observations indicate that the amount of reactive chlorine is being enhanced, and that heterogeneous chemistry is a likely cause.

King, J. C.↗

NASA NTRS1991

Chemical vapor deposition modeling: An assessment of current status

The shortcomings of earlier approaches that assumed thermochemical equilibrium and used chemical vapor deposition (CVD) phase diagrams are pointed out. Significant advancements in predictive capabilities due to recent computational developments, especially those for deposition rates controlled by gas phase mass transport, are demonstrated. The importance of using the proper boundary conditions is stressed, and the availability and reliability of gas phase and surface chemical kinetic information are emphasized as the most limiting factors. Future directions for CVD are proposed on the basis of current needs for efficient and effective progress in CVD process design and optimization.

Gokoglu, Suleyman A.↗

NASA NTRS1982

Laser system for natural gas detection. Phase 1: Laboratory feasibility studies

This project demonstrated the feasibility of using laser remote sensing technology as a tool for leak survey work in natural gas distribution systems. A laboratory device was assembled using a pair of helium neon (HeNe) lasers to measure methane. One HeNe laser emits radiation at a wavelength of 3.3922 micrometers, which corresponds to a strong absorption feature of methane, while the other emits radiation at a wavelength of 3.3911 micrometers, which corresponds to a weak absorption by methane. As a particular area is scanned for leaks, the laser is pointed at convenient topographic targets within its operating range, about 25 m. A portion of the backscattered radiation is collected by a receiver and focused onto an indium antimonide (InSb) photodetector, cooled to 77K. Methane concentrations were determined from the differential absorption at the two wavelengths for the backscattered radiation.

Grant, W. B.↗

NASA NTRS2007

Liquid Water Oceans in Ice Giants

Aptly named, ice giants such as Uranus and Neptune contain significant amounts of water. While this water cannot be present near the cloud tops, it must be abundant in the deep interior. We investigate the likelihood of a liquid water ocean existing in the hydrogen-rich region between the cloud tops and deep interior. Starting from an assumed temperature at a given upper tropospheric pressure (the photosphere), we follow a moist adiabat downward. The mixing ratio of water to hydrogen in the gas phase is small in the photosphere and increases with depth. The mixing ratio in the condensed phase is near unity in the photosphere and decreases with depth; this gives two possible outcomes. If at some pressure level the mixing ratio of water in the gas phase is equal to that in the deep interior, then that level is the cloud base. The gas below the cloud base has constant mixing ratio. Alternately, if the mixing ratio of water in the condensed phase reaches that in the deep interior, then the surface of a liquid ocean will occur. Below this ocean surface, the mixing ratio of water will be constant. A cloud base occurs when the photospheric temperature is high. For a family of ice giants with different photospheric temperatures, the cooler ice giants will have warmer cloud bases. For an ice giant with a cool enough photospheric temperature, the cloud base will exist at the critical temperature. For still cooler ice giants, ocean surfaces will result. A high mixing ratio of water in the deep interior favors a liquid ocean. We find that Neptune is both too warm (photospheric temperature too high) and too dry (mixing ratio of water in the deep interior too low) for liquid oceans to exist at present. To have a liquid ocean, Neptune s deep interior water to gas ratio would have to be higher than current models allow, and the density at 19 kbar would have to be approx. equal to 0.8 g/cu cm. Such a high density is inconsistent with gravitational data obtained during the Voyager flyby. In our model, Neptune s water cloud base occurs around 660 K and 11 kbar, and the density there is consistent with Voyager gravitational data. As Neptune cools, the probability of a liquid ocean increases. Extrasolar "hot Neptunes," which presumably migrate inward toward their parent stars, cannot harbor liquid water oceans unless they have lost almost all of the hydrogen and helium from their deep interiors.

Wiktorowicz, Sloane J.↗

NASA NTRS1993

Risk of decompression sickness in the presence of circulating microbubbles

In this study, we examined the association between microbubbles formed in the circulation from a free gas phase and symptoms of altitude decompression sickness (DCS). In a subgroup of 59 males of mean (S.D) age 31.2 (5.8) years who developed microbubbles during exposure to 26.59 kPa (4.3 psi) under simulated extravehicular activities (EVA), symptoms of DCS occurred in 24 (41 percent) individuals. Spencer grade 1 microbubbles occurred in 4 (7 percent), grade 2 in 9 (15 percent), grade 3 in 15 (25 percent), and grade 4 in 31 (53 percent) of subjects. Survival analysis using Cox proportional hazards regression showed that individuals with less than grade 3 CMB showed 2.46 times (95 percent confidence interval = 1.26 to 5.34) higher risk of symptoms. This information is crucial for defining the risk of DCS for inflight Doppler monitoring under space EVA. Altitude decompression sickness (DCS) occurs when there is acute reduction in ambient pressure. The symptoms of DCS are due to the formation of a free gas phase (in the form of gas microbubbles) in tissues during decompression. Musculo-skeletal pain of bends is the commonest form of DCS in altitude exposures. In the space flight environment, there is a risk of DCS when astronauts decompress from the normobaric shuttle pressure into the hypobaric space suit pressure (currently about 29.65 kPa (4.3 psi) for extra-vehicular activities (EVA). This risk is counterbalanced by a judicious combination of prior denitrogenation and staged decompression. Studies of DCS are limited by the duration of the test at reduced pressure. Since only a proportion of subjects tested develop symptoms, the information on DCS is generally incomplete or 'censored'. Many studies employ Doppler ultrasound monitoring of the precordial area for detecting circulating microbubbles (CMB). Although the association between CMB and bends pain is not causal, CMB are frequently monitored during decompression. In this paper, we examine the association between CMB and symptoms of DCS under simulated EVA profiles.

Kumar, K. Vasantha↗

DOE OSTI2022

Extended Modeling of DOE Sealed Canisters with Updated Chemistry Models

Road-ready and final disposition packaging configurations for the advanced test reactor (ATR) fuel currently specifies storage within helium backfilled DOE sealed standard canisters. The aluminum cladding of the ATR fuel contains an oxyhydroxide layer of boehmite/bayerite that generates hydrogen when subjected to irradiation. Understanding the effect of this hydrogen buildup over time to important for long term storage considerations. Previous modeling efforts have built a coupled CFD-chemical model to simulate the temperature gas phase concentrations within the DOE sealed standard canisters. These models have coupled the temperature conditions to both the gas phase radiolysis chemistry and the surface chemistry associated with the oxyhydroxide layer. The previous iteration of the model utilized constant G-values for the hydrogen generation a 50-year period. This new iteration of the model utilizes new experimental data to update the hydrogen generation rate, as well as increase the simulated time to a 200-year period. Given the half-life assumed for the primary Cs-137 isotope responsible for gamma radiation in the ATR spent fuel, the 200-year period decreases the decay heat and dose rate of the spent fuel by a factor of 100, which combined with the updated chemistry substantially decreases new hydrogen generation. Continued experimental work has identified trends for aluminum surrogate samples with oxyhydroxide layers for tests done at higher dose rates. At low initial doses a fast generation rate of hydrogen occurs which starts to roll over to a lower generation as the total dose applied increase. A small-scale chemical model was built to replicate as mini-canister surrogate system at SRNL as well as for the smaller capsule tests performed at INL. A variety of chemical models to capture this effect were tested, and a back reaction of H radical absorbing onto the surface, or inhibition of the reaction by significant H 2 cover gas were both able to fit both the mini-canister and the small capsule test data. Both kinetic fits were used to generate data from the new 200-year simulation. As additional experiments continue, the kinetic fits may be adjusted to adapt to new data. However, updated data shows that hydrogen atmosphere has little effect on actual generation data, so the model was reverted to use a star-stepped G-value for low-dose and high-dose regions. For the undried fuel case, the three models differ significantly with an end concentration of 1% for back reaction, 4.2% for inhibition, and 13.1% for constant G-value for the nominal scenario. For the dried fuel case, the nominal cases showed end concentrations of 0.23% for back reaction, 1.9% for inhibition, and 4.2% for const G-value for the nominal scenario. For the constant G-value case that is less conservative than the other two, the pressure for undried fuel increases to 1.94 atm over 200 years for the nominal case and 2.11 atm for the high decay heat case. The total hydrogen concentration after 200 years is 4.92% for the low decay heat case and 27.4% for the high decay heat case for undried fuel and is 1.4% and 9.6% for low and high decay heat fuel for the dried fuel case. If small amount of residual air is present, the potential for nitric acid formation of 595, 1568, and 2816 ppm for the lower, nominal, and upper fuel decay heat can occur. At long-term timeframes no significant shift in major species present occurs, so no appreciable amount of oxygen is present in the system. The continued rate of hydrogen generation in the canister occurs at an increase of 0.04% by mole over the final 10 years. Increasing the model range out to 1000 years continues to drop the hydrogen generation rate through decreasing dose rate.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

NASA NTRS2013

Investigating Titan's Atmospheric Chemistry at Low Temperature in Support of the NASA Cassini Mission

Titan's atmosphere, composed mainly of N2 and CH4, is the siege of a complex chemistry induced by solar UV radiation and electron bombardment from Saturn's magnetosphere. This organic chemistry occurs at temperatures lower than 200 K and leads to the production of heavy molecules and subsequently solid aerosols that form the orange haze surrounding Titan. The Titan Haze Simulation (THS) experiment has been developed on the COSMIC simulation chamber at NASA Ames in order to study the different steps of Titan's atmospheric chemistry at low temperature and to provide laboratory data in support for Cassini data analysis. The chemistry is simulated by plasma in the stream of a supersonic expansion. With this unique design, the gas mixture is adiabatically cooled to Titan-like temperature (approx. 150 K) before inducing the chemistry by plasma discharge. Different gas mixtures containing N2, CH4, and the first products of the N2,-CH4 chemistry (C2H2, C2H4, C6H6...) but also heavier molecules such as PAHs or nitrogen containing PAHs can be injected. Both the gas phase and solid phase products resulting from the plasma-induced chemistry can be monitored and analyzed. Here we present the results of recent gas phase and solid phase studies that highlight the chemical growth evolution when injecting heavier hydrocarbon trace elements in the initial N2-CH4 mixture. Due to the short residence time of the gas in the plasma discharge, only the first steps of the chemistry have time to occur in a N2-CH4 discharge. However by adding acetylene and benzene to the initial N2-CH4 mixture, we can study the intermediate steps of Titan's atmospheric chemistry as well as specific chemical pathways. These results show the uniqueness of the THS experiment to help understand the first and intermediate steps of Titan fs atmospheric chemistry as well as specific chemical pathways leading to Titan fs haze formation.

Sciamma-O'Brien, Ella↗

DOE OSTI2023

Modeling DOE Standard Canister Configurations with Updated Surface Chemistry

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

NASA NTRS1976

Oscillatory combustion of liquid monopropellant droplets

A theoretical investigation was conducted on the open-loop combustion response of monopropellant droplets and sprays to imposed pressure oscillations. The theoretical model was solved as a perturbation analysis through first order, yielding linear response results. Unsteady gas phase effects were considered in some cases, but the bulk of the calculations assumed a quasi-steady gas phase. Calculations were conducted using properties corresponding to hydrazine decomposition. Zero-order results agreed with earlier measurements of hydrazine droplet burning in combustion gases. The droplet response was greatest (exceeding unity in some cases) for large droplets with liquid phase temperature gradients; at frequencies near the characteristic frequency of the liquid phase thermal wave. The response of a spray is less than that of its largest droplet, however, a relatively small percentage of large droplets provides a substantial response (exceeding unity in some cases).

Chanin, S. P.↗

NASA NTRS1976

Oscillatory combustion of monopropellant droplets

A theoretical study of combustion response to imposed pressure oscillations was conducted for monopropellant droplets and sprays. A first-order perturbation analysis was used, yielding the linear response. Transient gas phase phenomena were considered in some cases, but the bulk of the calculations assume a quasi-steady gas phase. The calculations employed properties representative of hydrazine decomposition. Calculated steady combustion results and response predictions for large hydrazine droplets agreed favorably with earlier measurements. Droplet and spray response factors in excess of unity were found. High response was associated with high pressures (1000-10,000 kN/sq m), large droplets, large mean liquid temperature gradients, and frequencies near the characteristic frequency of the liquid phase thermal wave. Spray response factors are lower than the response factor of the largest injected drop, however, a small percentage of large drops can still provide substantial response for the combustion process.

Chanin, S. P.↗

NASA NTRS1993

A two-dimensional model with coupled dynamics, radiation, and photochemistry. 1: Simulation of the middle atmosphere

Spatial and seasonal distribution of ozone and other trace gases are simulated using a interactive two-dimensional model of the stratosphere updated to include full gas phase chemistry. The model consists of a primitive equation dynamics module, a full radiative transfer scheme, and a comprehensive gas phase chemistry module. The circulation is derived from heating rates in the stratosphere that are calculated using model-generated ozone. In the troposphere, parameterized heating rates are adopted. The eddy momentum flux divergence in the zonal mean momentum equation is given by the eddy fluxes of potential vorticity. Eddy fluxes of potential vorticity and tracers are parameterized using a set of predetermined diffusion coefficients. The adopted values for K(sub yy), show a hemispherical asymmetry in that the values in the lower stratosphere are consistently smaller in the southern hemisphere. The asymmetry in K(sub yy) and in the parameterization of the tropospheric heating rate results in an asymmetry in the circulation giving rise to unique signatures in the trace gas distributions. The model successfully simulates the observed asymmetry in the column abundance of the springtime ozone maxima between northern and southern hemisphere. Results for other trace gases are in agreement with the gross observed features although specific differences exist.

Ko, Malcolm K. W.↗

DOE OSTI2024

Probing the Electronic Structure of [B 10 H 10 ] 2– Dianion Encapsulated by an Octamethylcalix[4]pyrrole Molecule

Despite being an important closo-borate in the condensed phase boron chemistry, isolated B 10 H 10 2- is electronically unstable and has never been detected in the gas phase. Herein, we report a successful capture of this fleeting species through binding with an octamethylcalix[4]pyrrole (omC4P) molecule to form a stable gaseous omC4P·[B 10 H 10 ] 2- complex and its characterizations utilizing negative ion photoelectron spectroscopy (NIPES). The recorded NIPE spectrum, contributed from both omC4P and [B 10 H 10 ] 2- , is deconvoluted by subtracting the omC4P contribution to yield a [B 10 H 10 ] 2- spectrum. The obtained [B 10 H 10 ] 2- spectrum consists of four major bands spanning electron binding energy (EBE) range from 1 to 5 eV with the EBE gaps matching excellently with the energy intervals of computed highly lying occupied molecular orbitals of the B 10 H 10 2- dianion. Finally, this study showcases a generic method to utilize omC4P to capture unstable multiply charged anions in the gas phase for experimental determination of their electronic structures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1995

VRA Modeling, phase 1

The destruction of organic contaminants in waste water for closed systems, such as that of Space Station, is crucial due to the need for recycling the waste water. A co-current upflow bubble column using oxygen as the gas phase oxidant and packed with catalyst particles consisting of a noble metal on an alumina substrate is being developed for this process. The objective of this study is to develop a plug-flow model that will predict the performance of this three phase reactor system in destroying a multicomponent mixture of organic contaminants in water. Mass balances on a series of contaminants and oxygen in both the liquid and gas phases are used to develop this model. These mass balances incorporate the gas-to-liquid and liquid-to-particle mass transfer coefficients, the catalyst effectiveness factor, and intrinsic reaction rate. To validate this model, a bench scale reactor has been tested at Michigan Technological University at elevated pressures (50-83 psig,) and a temperature range of 200 to 290 F. Feeds consisting of five dilute solutions of ethanol (approx. 10 ppm), chlorobenzene (approx. 20 ppb), formaldehyde (approx. 100 ppb), dimethyl sulfoxide (DMSO approx. 300 ppb), and urea (approx. 20 ppm) in water were tested individually with an oxygen mass flow rate of 0.009 lb/h. The results from these individual tests were used to develop the kinetic parameter inputs necessary for the computer model. The computer simulated results are compared to the experimental data obtained for all 5 components run in a mixture on the differential test column for a range of reactor contact times.

Kindt, Louis M.↗

NASA NTRS1972

Numerical solutions of reactive fluid flows during postignition transients in hybrid rocket systems.

A computational method has been developed for the study of the post-ignition transients in hybrid rocket systems. The particular system chosen consisted of a gaseous oxidizer flowing within a tube of solid fuel, resulting in heterogeneous combustion. With the appropriate assumptions, two-dimensional, time-dependent conservation equations were derived for the reacting gas phase, and for the solid phase, in a cylindrical coordinate system. These were then programmed for numerical computation, using two implicit finite-difference schemes, the Lax-Wendroff scheme for the gas phase, and the Crank-Nicolson scheme for the solid phase. Appropriate initial and boundary conditions were represented, including heat and mass conservation at the interface between gas and solid. Initially, no attempt was made to relate the recession rate at the surface to the surface temperature, or to include heat transfer by radiation. A simple case was selected for preliminary calculations, with aluminum and oxygen as fuel and oxidizer, and aluminum oxide as the product.

Hung, W. S. Y.↗

NASA NTRS2002

The effect of exercise and rest duration on the generation of venous gas bubbles at altitude

BACKGROUND: Decompression, as occurs with aviators and astronauts undergoing high altitude operations or with deep-sea divers returning to surface, can cause gas bubbles to form within the organism. Pressure changes to evoke bubble formation in vivo during depressurization are several orders of magnitude less than those required for gas phase formation in vitro in quiescent liquids. Preformed micronuclei acting as "seeds" have been proposed, dating back to the 1940's. These tissue gas micronuclei have been attributed to a minute gas phase located in hydrophobic cavities, surfactant-stabilized microbubbles, or arising from musculoskeletal activity. The lifetimes of these micronuclei have been presumed to be from a few minutes to several weeks. HYPOTHESIS: The greatest incidence of venous gas emboli (VGE) will be detected by precordial Doppler ultrasound with depressurization immediately following lower extremity exercise, with progressively reduced levels of VGE observed as the interval from exercise to depressurization lengthens. METHODS: In a blinded cross-over design, 20 individuals (15 men, 5 women) at sea level exercised by performing knee-bend squats (150 knee flexes over 10 min, 235-kcal x h(-1)) either at the beginning, middle, or end of a 2-h chair-rest period without an oxygen prebreathe. Seated subjects were then depressurized to 6.2 psia (6,706 m or 22,000 ft altitude equivalent) for 120 min with no exercise performed at altitude. RESULTS: Of the 20 subjects with VGE in the pulmonary artery, 10 demonstrated a greater incidence of bubbles with exercise performed just prior to depressurization, compared with decreasing bubble grades and incidence as the interval of rest increased prior to depressurization. No decompression illness was reported. CONCLUSIONS: There is a significant increase in decompression-induced bubble formation at 6.2 psia when lower extremity exercise is performed just prior to depressurization as compared with longer rest intervals. Analysis indicated that micronuclei half-life is on the order of an hour under these hypobaric conditions.

Controlled Clinical Trial↗

NASA NTRS1991

Lunar oxygen production by pyrolysis of regolith

Oxygen represents one of the most desirable products of lunar mining and manufacturing. Among the many processes which have been proposed for oxygen production, pyrolysis stands out as one which is uncomplicated and easy to bootstrap. Pyrolysis or vapor-phase reduction involves heating regolith to temperatures sufficient to allow partial decomposition and vaporization. Some metal oxides give up oxygen upon heating, either in the gas phase to form reduced gaseous species or in the condensed phase to form a metallic phase. Based on preliminary experiments and equilibrium calculations, the temperatures needed for pyrolysis are expected to be in the range of 2000 to 2200 K, giving total gas pressures of 0.001 to 0.1 torr. Bulk regolith can be used as a feedstock without beneficiation with concentrated solar radiation supplying most of energy needed. Further, selective condensation of metal-containing species from the gas phase may yield metallic iron and silicon as byproducts.

Senior, Constance L.↗

DOE OSTI2023

Computational fluid dynamic analysis of a novel particle-to-air fluidized-bed heat exchanger for particle-based thermal energy storage applications

Long-duration energy storage technologies are being targeted to enable cost-effective, decarbonized energy systems. Particle-based thermal energy storage systems are one promising technology by storing excess electricity or heat as sensible thermal energy in inexpensive, solid, inert particles. These systems are only possible if an effective and economical particle-to-working fluid heat exchanger exists. This study predicts the performance of a proposed, direct-contact, particle-to-air, pressurized fluidized-bed heat exchanger using computational fluid dynamics. The common Eulerian-Eulerian framework for modeling fluidized beds is first benchmarked to experimental results at a previously untested operating condition and application. Then, the benchmarked model evaluates the performance of a proposed design for a commercial-scale version of the novel particle-to-air heat exchanger. The results show pressure drop and gas-phase approach temperatures are advantageous compared to other proposed designs for particle-to-air heat exchangers in the literature; approach temperatures were less than 5 °C and gas-phase pressure drop across the fluidized bed was 32 kPa. The model also highlights the importance of gas distributor design and representation in the Eulerian-Eulerian framework to control fluidization behavior. In conclusion, the model built and benchmarked in this study can be leveraged to advance the design and analysis of these heat exchangers critical to the deployment of a promising long-duration energy storage technology.

25 ENERGY STORAGE↗