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At least 577 records · Page 32

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NASA NTRS2006

Aircraft Particle Emissions eXperiment (APEX)

APEX systematically investigated the gas-phase and particle emissions from a CFM56-2C1 engine on NASA's DC-8 aircraft as functions of engine power, fuel composition, and exhaust plumage. Emissions parameters were measured at 11 engine power, settings, ranging from idle to maximum thrust, in samples collected at 1, 10, and 30 m downstream of the exhaust plane as the aircraft burned three fuels to stress relevant chemistry. Gas-phase emission indices measured at 1 m were in good agreement with the ICAO data and predictions provided by GEAE empirical modeling tools. Soot particles emitted by the engine exhibited a log-normal size distribution peaked between 15 and 40 nm, depending on engine power. Samples collected 30 m downstream of the engine exhaust plane exhibited a prominent nucleation mode.

Wey, C. C.↗

NASA NTRS1995

Laser diagnostics for microgravity droplet studies

An instrument has been designed, built, and tested for performing laser diagnostic measurements of droplet combustion in low-gravity-flight aircraft. Nonintrusive measurements are of particular importance for droplet combustion (the simplest example of non-premixed combustion) and transport in microgravity environments, where physical contact would introduce an unacceptable level of perturbations. The resolution of these diagnostics can also isolate transport to length scales much smaller than the droplet diameter. These techniques can be configured to instantaneously map an entire flow field in two and three dimensions, providing either qualitative or quantitative information on the distribution of a desired scalar or vector quantity. Detailing the gas-phase flow field and position of the flame front can be achieved using planar laser-induced fluorescence (PLIF) of OH or another flame front marker. An alternative approach is to obtain LIF from a diagnostic seed included in the liquid phase fuel; it would be consumed at the flame front. The main advantage to this approach is that it is easier to choose the wavelength of the molecular absorption which coincides with convenient laser wavelengths rather than finding lasers which can be configured to access OH. Our present method uses a nitrogen-pumped dye laser tuned to a sodium absorption and addition of small concentrations of NaCl to the fuel. Particle image velocimetry (PIV) is a laser-based technique which has recently had its practicality greatly enhanced by the development of high-resolution CCD cameras and the increase in speed and capacity of computer systems. With this technique, a seeded flow is illuminated with a double-pulsed laser sheet to generate a double exposure image on a film or CCD camera. Computer analysis of the image is used to determine the particle velocity vectors and, thus, the gas velocity within the plane of the laser sheet. Our current experiment uses PIV for measuring relative droplet gas-phase velocities in a parabolic flight environment. The results show successful application of PLIF relative to luminosity and radical emission near 308 nm. PIV results are less successful due to gas thermal expansion deflecting the seed particles away from the measurement volume. PIV is applicable for measurements in the absence of combustion.

Winter, Michael↗

DOE OSTI2025

Nonadiabatic dynamics of photoexcited thiopyridone isomers: An interplay between El-Sayed’s conditions and energy gap law

We investigated the non-adiabatic dynamics of photoexcited thiopyridone systems across their ortho-, meta-, and para-isomeric forms. The relaxation pathways of the three isomers in both gas phase and solvent environments are mapped using surface hopping dynamics based on time-dependent density functional theory. Our analysis highlights the influence of isomeric structures on photophysical behavior, offering insights into design principles to control photochemical phenomena. The simulations suggest a systematic reduction in the rate of intersystem crossing (ISC) from ortho- to meta- to para-isomer. Comparisons with multiconfigurational wave function methods in the gas phase further demonstrate how electronic structure influences the predicted dynamical pathways. The simulated dynamics demonstrates that the spin–orbit coupling strength alone does not determine the rate of ISC, as both state energetics and underlying electronic and structural features play decisive roles. These aspects explain the much slower ISC in the para-isomer, as well as the non-negligible role of the El-Sayed forbidden pathway in the computed ISC dynamics.

Complete-active space self-consistent field↗

NASA NTRS1991

Explosive desorption of icy grain mantles in dense clouds

The cycling of the condensible material in dense clouds between the gas phase and the icy grain mantles is investigated. In the model studied, desorption of the ice occurs due to grain mantle explosions when photochemically stored energy is released after transient heating by a cosmic ray particle. It is shown that, depending on the grain size distribution in dense clouds, explosive desorption can maintain up to about eight percent of the carbon in the form of CO in the gas phase at typical cloud densities.

Schutte, W. A.↗

NASA NTRS1993

Numerical Study of the Transient Vaporization of an Oxygen Droplet at Sub- and Super-Critical Conditions

Unsteady vaporization of a droplet in a high-pressure quiescent environment has been studied. With spherical symmetry and constant pressure, the process is diffusion controlled. At low pressures droplet heating is significant for most of the droplet lifetime, and an unsteady analysis of the gas phase is required. Then, the vaporization of a liquid oxygen droplet in gaseous hydrogen at moderate and high pressures is considered. At super-critical pressures, the surface temperature reaches the computed critical mixture value where a model for super-critical combustion is needed. The details of the diffusion layer of dissolved hydrogen do not significantly affect the results. Various methods are explored to compute the gas-phase density. Under the model's assumptions, homogeneous nucleation is not likely to occur.

Delplanque, J.-P.↗

NASA NTRS2014

A FIB/TEM/Nanosims Study of a Wark-Lovering Rim on an Allende CAI

Ca- Al-rich inclusions (CAIs) are commonly surrounded by Wark-Lovering (WL) rims - thin (approx. 50 micrometers) multilayered sequences - whose mineralogy is dominated by high temperature minerals similar to those that occur in the cores of CAIs [1]. The origins of these WL rims involved high temperature events in the early nebula such as condensation, flashheating or reaction with a nebular reservoir, or combinations of these processes. These rims formed after CAI formation but prior to accretion into their parent bodies. We have undertaken a coordinated mineralogical and isotopic study of WL rims to determine the formation conditions of the individual layers and to constrain the isotopic reservoirs they interacted with during their history. We focus here on the spinel layer, the first-formed highest- temperature layer in the WL rim sequence. Results and Discussion: We have performed mineralogical, chemical and isotopic analyses of an unusual ultrarefractory inclusion from the Allende CV3 chondrite (SHAL) consisting of an approx. 500 micrometers long single crystal of hibonite and co-existing coarsegrained perovskite. SHAL is partially surrounded by WL rim. We previously reported on the mineralogy, isotopic compositions and trace elements in SHAL [2-4]. The spinel layer in the WL rim is present only on the hibonite and terminates abruptly at the contact with the coarse perovskite. This simple observation shows that the spinel layer is not a condensate in this case (otherwise spinel would have condensed on the perovskite as well). The spinel layer appears to have formed by gas-phase corrosion of the hibonite by Mg-rich vapors such that the spinel layer grew at the expense of the hibonite. We also found that the spinel layer has the same 16Orich composition as the hibonite. The spinel layer is polycrystalline and individual crystals do not show a crystallographic relationship with the hibonite. An Al-diopside layer overlies the spinel layer, and is present on both the hibonite and perovskite. While the spinel is 16O-rich, WL-rim perovskite and pyroxene are 16O-poor. This isotopic heterogeneity likely reflects O isotopic equilibration of WL-rim perovskite and pyroxene with a planetary O isotopic reservoir after the WL rim formation. The hibonite is zoned and contains wt.% levels of Ti, Mg and Fe in contact with the Fe-bearing spinel (Sp60Hc40) in the WL rim. The Fe enrichment in spinel is likely related to the Na-Fe metasomatism that is ubiquitous in Allende. Conclusions: The petrography and microstructure of the spinel layer in a WL rim sequence shows that it formed by gas phase reactions at high temperature in the nebula. The oxygen isotopic composition of the spinel indicates that this WL rim layer formed in the same (or similar) nebular gas reservoir as the host CAI.

Keller, L. P.↗

DOE OSTI2024

Unraveling the CO Oxidation Mechanism over Highly Dispersed Pt Single Atom on Anatase TiO 2 (101)

Catalysts with noble metals deposited as single atoms on metal oxide supports have recently been studied extensively due to their maximized metal utilization and potential for performing difficult chemical conversions owing to their unique electronic properties. Understanding of the reaction mechanisms on supported single-metal atoms is still limited but is highly important for designing more efficient catalysts. In this study, we report the complexity of the CO oxidation reaction mechanism on Pt single atoms supported on anatase TiO 2 (Pt SA /a-TiO 2 ) by coupling density functional theory (DFT) calculations and microkinetic analysis with kinetic measurements, in situ/operando infrared, and X-ray absorption spectroscopies. Starting from the adsorbed Pt SA occupying an O vacancy induced by reductive pretreatment, we show that CO oxidation follows a complex mechanism consisting of initiation steps to reorganize the active site and multibranch reactive cycles, with the Pt SA /a-TiO 2 catalyst not returning to its initial configuration. The initiation step consists of CO and O 2 adsorption healing the O vacancy, followed by CO oxidation using gas-phase CO to form Pt(CO). The reactive cycle alternates O 2 adsorption and dissociation to oxidize the catalyst to Pt(O)(O)(CO) and branching pathways of competing Langmuir–Hinshelwood (LH)- or Eley–Rideal (ER)-type CO oxidation steps to reduce it again to Pt(CO). In situ/operando infrared experiments, including cryogenic CO adsorption and isotopic CO exchange, confirm the combined involvement of strongly adsorbed CO and gas-phase CO in an Eley–Rideal step along the reaction cycle. Microkinetic modeling shows that Pt single atoms are present in a mixture of Pt(CO), Pt(CO)(O 2 ), Pt(O)(CO)(O 2 ), and Pt(CO)(CO 3 ) structures as the main intermediates during steady-state CO oxidation, all having the C–O vibrational stretch close to the experimentally observed value of 2115 cm –1 . Microkinetic modeling also shows that the fractional orders of CO and O 2 measured experimentally originate from multiple steps with a high degree of rate control and not from a simple competitive adsorption. The results demonstrate the complex reaction pathways that even CO oxidation on a simple single-atom system can follow, providing mechanistic insights for designing efficient Pt-based single-atom catalysts. Here, we further show that microkinetic modeling results are sensitive to changes in energies of intermediate and transition states within errors of density functional theory, which can ultimately lead to incorrect conclusions regarding the reaction pathways and most abundant reaction intermediates if not accounted for by experiments.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Consistent thermodynamic properties for alicyclic components of jet fuels: Experimental data, estimation methods, and homologous series trends

Alkylcycloalkanes represent a significant fraction of jet fuel components. An evaluation of their thermodynamic properties, enthalpies of formation in liquid and gas phases and enthalpies of vaporization, was conducted. A combination of available experimental data, up-to-date group-contribution methods, high-level quantum-chemical calculations, and homologous series trends was used to identify outliers and to recommend the most reliable values. The group-contribution approach was found to work well for the enthalpies of vaporization. Its performance for the enthalpies of formation in the liquid and gas phases was found to be substantially less effective, especially considering notable differences in this property among stereoisomers. Computationally affordable high-level ab initio results and homologous series trend analysis appeared more reliable. In conclusion, the recommended property values for 212 individual compounds and their isomeric mixtures were provided.

09 BIOMASS FUELS↗

NASA NTRS1975

Mechanism of ignition in shock wave interactions with reactive liquid droplets

A detailed qualitative analysis of the processes leading to the explosive ignition of a reactive liquid droplet that is suspended in a gas-phase oxidizer and subjected to the passage of a shock wave, is presented. The interval of time between shock wave passage and ignition is described by identifying a two-stage process which consists of a period of relative reactive dormancy that is followed by a chemical induction period leading to the thermal explosion of reactant that has been stripped from the liquid drop, vaporized, and mixed with the gas-phase oxidizer. The results of first-order calculations based on this model are presented and compared with experimental data for diethlcyclohexane drops in oxygen.

Pierce, T. H.↗

DOE OSTI2024

Graph characterization of higher-order structure in atmospheric chemical reaction mechanisms

Atmospheric chemical reactions play an important role in air quality and climate change. While the structure and dynamics of individual chemical reactions are fairly well understood, the emergent properties of the entire atmospheric chemical system, which can involve many different species that participate in many different reactions, are not well described. In this work, we leverage graph-theoretic techniques to characterize patterns of interaction (“motifs”) in three different representations of gas-phase atmospheric chemistry, termed “chemical mechanisms.” These widely used mechanisms, the master chemical mechanism, the GEOS-Chem mechanism, and the Super-Fast mechanism, vary dramatically in scale and application, but they all generally aim to simulate the abundance and variability of chemical species in the atmosphere. This motif analysis quantifies the fundamental patterns of interaction within the mechanisms, which are directly related to their construction. For example, the gas-phase chemistry in the very small Super-Fast mechanism is entirely composed of bimolecular reactions, and its motif distribution matches that of an individual bimolecular reaction well. The larger and more complex mechanisms show emergent motif distributions that differ strongly from any specific reaction type, consistent with their complexity. The proposed motif analysis demonstrates that while these mechanisms all have a similar design goal, their higher-order structure of interactions differs strongly and thus provides a novel set of tools for exploring differences across chemical mechanisms.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2001

Three-Dimensional Upward Flame Spreading in Partial-Gravity Buoyant Flows

Reduced-gravity environments have been used to establish low-speed, purely forced flows for both opposed- and concurrent-flow flame spread studies. Altenkirch's group obtained spacebased experimental results and developed unsteady, two-dimensional numerical simulations of opposed-flow flame spread including gas-phase radiation, primarily away from the flammability limit for thin fuels, but including observations of thick fuel quenching in quiescent environments. T'ien's group contributed some early flame spreading results for thin fuels both in opposed flow and concurrent flow regimes, with more focus on near-limit conditions. T'ien's group also developed two- and three-dimensional numerical simulations of concurrent-flow flame spread incorporating gas-phase radiative models, including predictions of a radiatively-induced quenching limit reached in very low-speed air flows. Radiative quenching has been subsequently observed in other studies of combustion in very low-speed flows including other flame spread investigations, droplet combustion and homogeneous diffusion flames, and is the subject of several contemporary studies reported in this workshop. Using NASA aircraft flying partial-gravity "parabolic" trajectories, flame spreading in purely buoyant, opposed-flow (downward burning) has been studied. These results indicated increases in flame spread rates and enhanced flammability (lower limiting atmospheric oxygen content) as gravity levels were reduced from normal Earth gravity, and were consistent with earlier data obtained by Altenkirch using a centrifuge. In this work, experimental results and a three-dimensional numerical simulation of upward flame spreading in variable partial-gravity environments were obtained including some effects of reduced pressure and variable sample width. The simulation provides physical insight for interpreting the experimental results and shows the intrinsic 3-D nature of buoyant, upward flame spreading. This study is intended to link the evolving understanding of flame spreading in purely-forced flows to the purely-buoyant flow environment, particularly in the concurrent flow regime; provide additional insight into the existence of steady flame spread in concurrent flows; and stimulate direct comparisons between opposed- and concurrent-flow flame spread. Additionally, this effort is intended to provide direct practical understanding applicable to fire protection planning for the habitable facilities in partial gravity environments of anticipated Lunar and Martian explorations.

Sacksteder, Kurt R.↗

NASA NTRS1998

Adsorption Processes in Spacecraft Environmental Control and Life Support Systems

The environmental control and life support system on a spacecraft must maintain a safe and comfortable environment in which the crew can live and work. The system's functions include supplying the crew with oxygen and water as well as removing carbon dioxide, water vapor, and trace contaminants from cabin air. Although open-loop systems have been used in the past, logistics and safety factors of current and future missions in space make near-complete recycling of the cabin's air and water imperative. The recycling process may include separation and reduction of carbon dioxide, removal of trace gas-phase contaminants, recovery and purification of humidity condensate, purification and polishing of wastewater streams, and other processes. Several of these operations can be performed totally or in part by adsorption processes. These processes are frequently good candidates to perform separations and purifications in space due to their gravity independence, high reliability, relatively high energy efficiency, design flexibility, technological maturity, and regenerability. For these reasons, adsorption has historically played a key role in life support on U.S. and Russian piloted spacecraft. This article focuses on three current spacecraft life support applications that often use adsorption technology: gas-phase trace contaminant control, carbon dioxide removal from cabin air, and potable water recovery from waste streams. In each application, adsorption technology has been selected for use on the International Space Station. The requirements, science, and hardware for each of these applications are discussed. Eventually, human space exploration may lead to construction of planetary habitats. These habitats may provide additional opportunities for use of adsorption processes, such as control of greenhouse gas composition, and may have different requirements and resources available to them, such as gases present in the planetary atmosphere. Adsorption separation and purification processes can be expected to continue to fulfill environmental control and life support needs on future missions.

Bauman, Liese Dall↗

NASA NTRS1997

Adsorption and Processes in Spacecraft Environmental Control and Life Support Systems

The environmental control and life support system on a spacecraft must maintain a safe and comfortable environment in which the crew can live and work. The system's functions include supplying the crew with oxygen and water, as well as removing carbon dioxide, water vapor, and trace contaminants from cabin air. Although open-loop systems have been used in the past, logistics and safety factors of current and future missions in space make near-complete recycling of the cabin's air and water desirable. The recycling process may include separation and reduction of carbon dioxide, removal of trace gas-phase contaminants, recovery and purification of humidity condensate, purification and polishing of wastewater streams, and other processes. Several of these operations can be performed totally or in part by adsorption processes. Adsorption processes are frequently good candidates for separation and purification in space by virtue of such characteristics as gravity independence, high reliability, relatively high energy efficiency, design flexibility, technological maturity, and regenerability. For these reasons, adsorption has historically played a key role in life support on U.S. and Russian piloted spacecraft. This article focuses on three current spacecraft life support applications that often use adsorption technology: carbon dioxide separation from cabin air, gas-phase trace contaminant control, and potable water recovery from waste streams. In each application, adsorption technology has been selected for use on the International Space Station. The requirements, science, and hardware for each application are discussed. Eventually, human space exploration may lead to construction of planetary habitats. These habitats may have additional applications, such as control of greenhouse gas composition and purification of hydroponic solutions, and may have different requirements and resources available to them, such as gases present in the planetary atmosphere. Adsorption separation and purification processes may continue to fulfill environmental control and life support needs well into the future.

Dall-Bauman, Liese↗

NASA NTRS2009

Extraterrestrial Radiation Chemistry and Molecular Astronomy

Astronomical observations of both solar system and interstellar regions have revealed a rich chemical inventory that includes most classes of organic molecules and selected inorganics. For example, gas-phase ethylene glycol and SOz have been observed by astronomers, while solidphase detections include OCS, H2O2 , and the cyanate anion.' All of these are found in environments that are, by earthly standards, exceedingly hostile: temperatures of 10 - 100 K, miniscule densities, and near-ubiquitous ionizing-radiation fields. Beyond the simplest chemical species, these conditions have made it difficult-to-impassible to account for the observed molecular abundances using gas-phase chemistry, suggesting solid-phase reactions play an important role. In extraterrestrial environments, cosmic rays, UV photons, and magnetospheric radiation all drive chemical reactions, even at cryogenic temperatures. To study this chemistry, radiation astrochemists conduct experiments on icy materials, frozen under vacuum and exposed to sources such as keV electrons and MeV protons. Compositional changes usually are followed with IR spectroscopy and, in selected cases, more-sensitive mass-spectral techniques. This talk will review some recent results on known and suspected extraterrestrial molecules and ions. Spectra and reaction pathways will be presented, and predictions made for interstellar chemistry and the chemistry of selected solar system objects. Some past radiation-chemical contributions, and future needs, will be explored.

Hudson, Reggie L.↗

NASA NTRS1977

The molecular composition of dense interstellar clouds

Presented in this paper is an ab initio chemical model for dense interstellar clouds that incorporates 598 grain surface reactions, with small grains providing the reaction area. Gas-phase molecules are depleted through collisions with grains. The abundances of 372 chemical species are calculated as a function of time and are found to be of sufficient magnitude to explain most observations. Peak abundances are achieved on time scales of the order of 100,000 to 1 million years, depending on cloud density and kinetic temperature. The reaction rates for ion-molecule chemistry are approximately the same, indicating that surface and gas-phase chemistry may be coupled in certain regions. The composition of grain mantles is shown to be a function of grain radius. In certain grain-size ranges, large molecules containing two or more heavy atoms are more predominant than lighter 'ices' - H2O, NH3, and CH4. It is possible that absorption due to these large molecules in the mantle may contribute to the observed 3-micron band in astronomical spectra.

Allen, M.↗

NASA NTRS2011

Structure of 2,4-Diaminopyrimidine - Theobromine Alternate Base Pairs

We report the structure of clusters of 2,4-diaminopyrimidine with 3,7-dimethylxanthine (theobromine) in the gas phase determined by IR-UV double resonance spectroscopy in both the near-IR and mid-IR regions in combination with ab initio computations. These clusters represent potential alternate nucleobase pairs, geometrically equivalent to guanine-cytosine. We have found the four lowest energy structures, which include the Watson-Crick base pairing motif. This Watson-Crick structure has not been observed by resonant two-photon ionization (R2PI) in the gas phase for the canonical DNA base pairs.

Gengeliczki, Zsolt↗

NASA NTRS2017

Elastomeric Thermal Insulation Design Considerations in Long, Aluminized Solid Rocket Motors

An all-new sounding rocket was designed at NASA's Marshall Space Flight Center that featured an aft finocyl, aluminized solid propellant grain and silica-filled ethylene-propylene-diene monomer (SFEPDM) internal insulation. Upon the initial static firing of the first of this new design, the solid rocket motor (SRM) case failed thermally just upstream of the aft closure early in the burn time. Subsequent fluid modeling indicated that the high-velocity combustion-product jets emanating from the fin-slots in the propellant grain were likely inducing a strongly swirling flow, thus substantially increasing the severity of the convective environment on the exposed portion of the SFEPDM insulation in this region. The aft portion of the fin-slots in another of the motors were filled with propellant to eliminate the possibility of both direct jet impingement on the exposed SFEPDM and the appearance of strongly swirling flow in the aft region of the motor. When static-fired, this motor's case still failed in the same axial location, and, though somewhat later than for the first static firing, still in less than 1/3rd of the desired burn duration. These results indicate that the extreme material decomposition rates of the SFEPDM in this application are not due to gas-phase convection or shear but rather to interactions with burning aluminum or alumina slag. Further comparisons with between SFEPDM performance in this design and that in other hot-fire tests provide insight into the mechanisms of SFEPDM decomposition in SRM aft domes that can guide the upcoming redesign effort, as well as other future SRM designs. These data also highlight the current limitations of modeling elastomeric insulators solely with diffusion-controlled, gas-phase thermochemistry in SRM regions with significant viscous shear and/or condense-phase impingement or flow.

Martin, Heath T.↗

NASA NTRS1976

Products of the reaction of chlorine atoms and ozone

Preliminary matrix-isolation infrared spectroscopic studies of the gas-phase reaction of chlorine atoms and ozone are reported. It was shown that the major product of the reaction is the symmetric OClO radical, while very little of the asymmetric ClOO radical is produced. It was also shown that the presence of O2 enhances the OClO production and the ClOO is the primary product in the reaction of Cl atoms and pure O2. The radical ClO was observed for the first time in a gas-phase reaction of Cl and O3. A mechanism for these observations is proposed.

Hall, J. H., Jr.↗