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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 19 records

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NASA NTRS2009

3D Visualization of Monte-Carlo Simulation's of HZE Track Structure and Initial Chemical Species

Heavy ions biophysics is important for space radiation risk assessment [1] and hadron-therapy [2]. The characteristic of heavy ions tracks include a very high energy deposition region close to the track (<20 nm) denoted as the track core, and an outer penumbra region consisting of individual secondary electrons (6-rays). A still open question is the radiobiological effects of 6- rays relative to the track core. Of importance is the induction of double-strand breaks (DSB) [3] and oxidative damage to the biomolecules and the tissue matrix, considered the most important lesions for acute and long term effects of radiation. In this work, we have simulated a 56Fe26+ ion track of 1 GeV/amu with our Monte-Carlo code RITRACKS [4]. The simulation results have been used to calculate the energy depiction and initial chemical species in a "voxelized" space, which is then visualized in 3D. Several voxels with dose >1000 Gy are found in the penumbra, some located ~0.1 mm from the track core. In computational models, the DSB induction probability is calculated with radial dose [6], which may not take into account the higher RBE of electron track ends for DSB induction. Therefore, these simulations should help improve models of DSB induction and our understanding of heavy ions biophysics.

Plante, Ianik↗

NASA NTRS1990

Tables and intercomparisons of evolutionary sequences of models for massive stars

Tables of evolutionary sequences of models for massive stars have been prepared for a variety of physical input parameters that are normally treated as free. These parameters include the interior convective mixing scheme, the mixing length in the outer convective envelope, the rate of stellar-wind mass loss, the initial stellar mass, and the initial chemical composition. Ranges of specified initial mass and initial chemical composition are M = 10-120 solar masses, Xe = 0.602-0.739, and Ze = 0.021-0.044. The tables cover evolution of the star from the ZAMS to either the end of core H burning or the end of core He burning. Differences among the evolutionary tracks are illustrated primarily in terms of the interior mixing scheme, since the amount and timing of stellar wind mass loss are still very uncertain for initial masses above about 30 solar masses.

Chin, Chao-Wen↗

DOE OSTI2024

UQ4QM: Uncertainty Quantification for Quantum Materials (Chemical Dynamics Initiative Final Report)

The Uncertainty Quantification for Quantum Materials (UQ4QM) LDRD project focused on developing solutions for strategic two project areas the Chemical Dynamics Initiative (CDi) Use Case 3. This included data-driven approaches toward understanding heterogeneous data, such as multi-fidelity data or data with unknown spatial or temporal perturbations. The applications were varied but the project aims pursued solutions which were amenable to common UQ approaches in order to maximize impact.

36 MATERIALS SCIENCE↗

NASA NTRS2006

Tropospheric Ozone Determined from Aura OMI and MLS: Evaluation of Measurements and Comparison with the Global Modeling Initiative's Chemical Transport Model

Ozone measurements from the OMI and MLS instruments on board the Aura satellite are used for deriving global distributions of tropospheric column ozone (TCO). TCO is determined using the tropospheric ozone residual method which involves subtracting measurements of MLS stratospheric column ozone (SCO) from OMI total column ozone after adjusting for intercalibration differences of the two instruments using the convective-cloud differential method. The derived TCO field, which covers one complete year of mostly continuous daily measurements from late August 2004 through August 2005, is used for studying the regional and global pollution on a timescale of a few days to months. The seasonal and zonal characteristics of the observed TCO fields are also compared with TCO fields derived from the Global Modeling Initiative's Chemical Transport Model. The model and observations show interesting similarities with respect to zonal and seasonal variations. However, there are notable differences, particularly over the vast region of the Saharan desert.

Ziemke, J. R.↗

NASA NTRS1978

Precondensed matter - Key to the early solar system

Explicit astrophysical details are developed for the hypothesis that chemical and isotopic anomalies in primitive solar-system samples reflect routine initial chemical conditions within precondensed matter. The central feature of this theory concerns the chemical state of presolar dust, which is regarded as never having been vaporized in the region where the most chemically primitive samples (carbonaceous meteorites) accumulated. It is suggested that the initial chemical state of heavy atoms during meteorite and planetary accumulation was distributed between a refractory-mineral component from high-temperature condensation and a volatile component resulting from cold matter adhering to preexisting grains. Thermal conditions in the solar nebula are considered along with the existence of supernova condensates and other thermal condensates in the interstellar dust. Fractionation into volatile and refractory elements is idealized in terms of four distinct interstellar components, and the fractionated precondensed matter is described.

Clayton, D. D.↗

NASA NTRS2006

Designing Cure Cycles for Matrix/Fiber Composite Parts

A methodology has been devised for designing cure cycles to be used in the fabrication of matrix/fiber composite parts (including laminated parts). As used here, cure cycles signifies schedules of elevated temperature and pressure as functions of time, chosen to obtain desired rates of chemical conversion of initially chemically reactive matrix materials and to consolidate the matrix and fiber materials into dense solids. Heretofore, cure cycles have been designed following an empirical, trial-and-error approach, which cannot be relied upon to yield optimum results. In contrast, the present methodology makes it possible to design an optimum or nearly optimum cure cycle for a specific application. Proper design of a cure cycle is critical for achieving consolidation of a reactive matrix/fiber layup into a void-free laminate. A cure cycle for a composite containing a reactive resin matrix usually consists of a two-stage ramp-and-hold temperature profile. The temperature and the duration of the hold for each stage are unique for a given composite material. The first, lower-temperature ramp-and hold stage is called the B stage in composite- fabrication terminology. At this stage, pressure is not applied, and volatiles (solvents and reaction by-products) are free to escape. The second, higher-temperature stage is for final forced consolidation.

Hou, Tan-Hung↗

NASA NTRS2012

Comparison of Nitrogen Incorporation in Tholins Produced by FUV Irradiation and Spark Discharge

The discovery of very heavy ions (Coates et al., 2007) in Titan's thermosphere has dramatically altered our understanding of the processes involved in the formation of the complex organic aerosols that comprise Titan's characteristic haze. Before Cassini's arrival, it was believed that aerosol production began in the stratosphere where the chemical processes were predominantly initiated by FUV radiation. This understanding guided the design of Titan atmosphere simulation experiments. However, the energy environment of the thermosphere is significantly different than the stratosphere; in particular there is a greater flux of EUV photons and energetic particles available to initiate chemical reactions, including the destruction of N2. in the upper atmosphere. Using a High Resolution Time-of-Flight Aerosol Mass Spectrometer (HR-ToF-AMS), we have obtained in situ composition measurements of aerosol particles (so'called "tholins") produced in CH4/N2 gas mixtures subjected to either FUV radiation (deuterium lamp, 115-400 nm) (Trainer et al., 2012) or a spark discharge. A comparison of the composition of tholins produced using the two different energy sources will be presented, in particular with regard to the variation in nitrogen content of the two types of tholin. Titan's aerosols are known to contain significant amounts of nitrogen (Israel et al., 2005) and therefore understanding the role of nitrogen in the aerosol chemistry is important to further our knowledge of the formation and evolution of aerosols in Titan's atmosphere.

Horst, S. M.↗

NASA NTRS1992

High-pressure melting of carbonaceous chondrite

Phase equilibria experiments investigating the melting and differentiation of the primordial Earth require a realistic 'initial' chemical composition. Carbonaceous chondrites are good analogues for the initial bulk chemical composition of an accreting early Earth because they contain approximately solar abundances of the non-volatile elements and are the most primitive objects yet sampled in the solar system.

Agee, Carl B.↗

DOE OSTI2022

Large-scale reactive thermoset printing: Complex interactions between temperature evolution, viscosity, and cure shrinkage

Thermoset composites are strong candidates for large-scale material extrusion additive manufacturing (AM). However, uncured thermoset composites become unstable as print height increases. Here, chemical initiation of vinyl ester immediately before deposition was used to suppress collapse and enable large-scale thermoset printing. Structural stability was assessed by printing thin walls at various layer times and monitoring thermal gradients with an infrared camera. Stable printing was observed at a layer time of 4.50 min, approximately half the gel time of the material (8 min). Self-weight collapse occurred at short layer time (0.68 min), whereas warpage occurred at long layer time (6.50 min). Here, a new behavior was discovered at intermediate layer time (2.25 min) where the heat generated by the reaction causes new, un-gelled layers to flow. Forced convection eliminates this behavior, stabilizing the 2.25-min layer time print. These findings motivated development of a less exothermic material system, which was used to print a large-scale mold and demonstrate the value of this understanding. By presenting these challenges of large-scale reactive thermoset AM for the first time, this work motivates focused studies of the complex interplay between rheological, thermal, and chemical behaviors to improve the feasibility of large-scale thermoset AM. Tensile properties of the printed material were also measured. Longitudinal and transverse elastic moduli are 3.79 and 2.95 GPa, respectively, and corresponding tensile strengths are 36.11 and 18.83 MPa. The glass transition temperature is 93.13 °C.

36 MATERIALS SCIENCE↗

NASA NTRS1984

Chemistry of fuel deposits and sediments and their predursors

The mechanism of solid deposit formation on hot engine parts from turbine fuels is investigated. Deposit formation is associated with oxidation of the hydrocarbon fuel. Therefore, oxidation rates and soluble gum formation were measured for several jet turbine fuels and pure hydrocarbon mixtures. Experiments were performed at 130 C using thermal initiation and at 100 C using ditertiary butyl peroxide as a chemical initiator. Correlation of the data shows that the ratio of rate of oxidation to rate of gum formation for a single fuel is not much affected by experimental conditions, even though there are differences in the abilities of different hydrocarbons to initiate and continue the oxidation. This indicates a close association of gum formation with the oxidation process. Oxidations of n-dodecane, tetralin and the more unstable jet fuels are autocatalytic, while those of 2-ethylnaphthalene and a stable jet fuel are self-retarding. However, the ratio of oxidation rate to gum formation rate appear to be nearly constant for each substrate. The effect of oxygen pressure on gum and oxidation formation was also studied. Dependence of gum formation on the concentration of initiator at 100 C is discussed and problems for future study are suggested.

Mayo, F. R.↗

DOE OSTI2022

A survey of deuterated ammonia in the Cepheus star-forming region L1251

ABSTRACT Understanding the chemical processes during starless core and prestellar core evolution is an important step in understanding the initial stages of star and disc formation. This project is a study of deuterated ammonia, o-NH2D, in the L1251 star-forming region towards Cepheus. Twenty-two dense cores (20 of which are starless or prestellar, and two of which have a protostar), previously identified by p-NH3 (1,1) observations, were targeted with the 12m Arizona Radio Observatory telescope on Kitt Peak. o-NH2D J$_{\rm {K_a} \rm {K_c}}^{\pm } =$$1_{11}^{+} \rightarrow 1_{01}^{-}$ was detected in 13 (59 per cent) of the NH3-detected cores with a median sensitivity of $\sigma _{T_{mb}} = 17$ mK. All cores detected in o-NH2D at this sensitivity have p-NH3 column densities >1014 cm−2. The o-NH2D column densities were calculated using the constant excitation temperature (CTEX) approximation while correcting for the filling fraction of the NH3 source size. The median deuterium fraction was found to be 0.11 (including 3σ upper limits). However, there are no strong, discernible trends in plots of deuterium fraction with any physical or evolutionary variables. If the cores in L1251 have similar initial chemical conditions, then this result is evidence of the cores physically evolving at different rates.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS1990

Stratospheric chemistry and transport

A Chemical Tracer Model (CTM) that can use wind field data generated by the General Circulation Model (GCM) is developed to implement chemistry in the three dimensional GCM of the middle atmosphere. Initially, chemical tracers with simple first order losses such as N2O are used. Successive models are to incorporate more complex ozone chemistry.

Prather, Michael↗

NASA NTRSDate not supplied

A window on the composition of the early solar nebula: 2014MU69, Pluto, and Phoebe

The initial chemical composition of any solar nebula will depend upon the degree to which 1) organic and ice components form on dust grains, 2) organic and molecular species form in the gas phase, 3) organics and ices are exchanged between the gas and solid state, and 4) the precursor and newly formed (more complex) materials survive and are modified in the developing planetary system. Infrared and radio observations of star-forming regions reveal that complex chemistry occurs on icy grains, sometimes before stars even form. Additional processing, through the protosolar disk and within the solar nebula further modifies most, but probably not all, of the initial materials. In fact, the modern Solar System still carries a fraction of its interstellar inheritance [Alexander et al., 2017]. Here we focus on three examples of small bodies in our Solar System, each containing chemical and dynamical clues to its origin and evolution: the small, cold-classical Kuiper Belt object (KBO) 2014MU69 , Pluto and Saturn’s moon, Phoebe. The New Horizons flyby of 2014 MU69 has given the first view of an unaltered body composed of material originally in the solar nebula at ~45 AU. The spectrum reveals methanol ice (not commonly found), a possible detection of water ice (Stern et al. 2019). Pluto’s internal and surface inventory of volatiles and complex organics, together with active geological processes including cryo-volcanism, indicate a surprising level of activity on a body in the outermost region of the Solar System, and the fluid that emerges from subsurface reservoirs may contain material inherited from the solar nebula (Cruikshank et al. 2019). Meanwhile, Saturn's captured moon, Phoebe, carries high D/H in H2O [Clark et al. 2018)], and complex organics (Cruikshank et al. 2008), both consistent with its formation in, and inheritance from, the outer solar nebula. Together, these objects provide windows on the origin and evolution of our Solar System and constraints to be considered in future chemical and physical models of PPDs. The Spitzer Space telescope discovered the ring of dust around Saturn that emanated from the bombardment of Phoebe in the recent past, dislodging primitive Solar System material from deep within that satellite. In addition, Spitzer has provided detailed studies of the chemistry of star forming regions where methanol and other ices are readily observed. As a result of these and other observations, protoplanetary disk models are beginning to combine both dynamical and chemical complexities into their codes, resulting in new insights for exoplanetary systems.

Yvonne J. Pendleton↗

NASA NTRS1979

LaRC-160 fabrication development

The scope and status of the fabrication development program on the third candidate graphite/polyimide material, utilizing the LARC-160 polyimide system is reported. The results of initial chemical characterization studies on resin monomer constituents and intermediate esters are discussed, in particular, the problem of identifying the nadic ester endcapper material and establishing specifications to ensure material reproducibility. Progress on the process development task, including prestaging, cure, and postcure studies on flat laminates is reported. In addition, the design and processing of hat and "I" section stiffeners is reviewed. Initial efforts on the development of standards for nondestructive C-scan inspection for the various types of structures are discussed. The approach to qualifying the developed processes is outlined along with other ancillary studies in progress.

Leahy, J. D.↗

NASA NTRS1980

Influence of a stellar wind on the evolution of a star of 30 solar masses

A coarse grid of theoretical evolutionary tracks was calculated for a 30 solar mass star to determine the role of mass loss in the evolution of the star during core He burning. The Cox-Stewart opacities were applied, and the rate of mass loss, criterion for convection, and initial chemical composition were taken into consideration. Using the Schwarzschild criterion, the star undergoes little mass loss during core He burning and remains a blue supergiant separated from main sequence stars on the H-R diagram. The stellar remnant consists of the original He core and may appear bluer than equally luminous main sequence stars; a variety of possible evolutionary tracks can be obtained for an initial solar mass of 30 with proper choices of free parameters.

Stothers, R.↗

NASA NTRS1975

Stellar evolution at high mass with semiconvective mixing according to the Ledoux criterion

The effects of semiconvective mixing are investigated in evolutionary sequences of models for stars of 10, 15, and 30 solar masses with four different initial chemical compositions. The models are constructed using the Ledoux criterion for both the definition of convective instability and the state of convective neutrality assumed to be attained in regions with a gradient of mean molecular weight. It is shown that semiconvection is nonexistent at 10 solar masses, of minor importance at 15 solar masses, but covers most of the intermediate zone at 30 solar masses, developing into full convection if the initial hydrogen and metals abundances are high. The effects of low initial hydrogen and metals abundances are examined, and the critical importance is demonstrated of the depths of the semiconvective zone and the outer convective envelope in promoting a blue loop and determining the maximum effective temperature on the loop. The extent of the thermally stable stages of the blue-loop phase is determined.

Stothers, R.↗

DOE OSTI2024

2D IR Microscopy—Technology for Visualizing Chemical Dynamics in Heterogeneous Environments (Final Technical Report)

The primary focus of this project was the design, prototype, and demonstration of a 2D IR microscope. The start date of this project was July 15, 2016 and the project end date was July 14, 2022. In the early years of this project our team designed, prototyped, and completely integrated a homebuilt microscope head with our high-repetition rate 2D IR spectrometer. Once in place our research team focused on characterizing the 2D IR microscope and using it to investigate model systems relevant to energy technologies. As part of this process, we identified two initial chemical systems to use to further develop 2D IR imaging modalities. The first chemical system developed was a room temperature ionic liquid (RTIL) electrolyte system and the second chemical system was a mixture of carbonates and salts developed as a battery electrolyte system. The completion of this project resulted in the full characterization of chemical dynamics in a bulk RTIL system and the demonstration of 2D IR imaging across the RTIL cast as a microdroplet in silicon oil. In addition, we explored the liquid structures and dynamics of organic carbonate mixtures from the vantage point of the vibrational probe, methyl thiocyanate. By the end of the project, we had moved toward in-depth studies of the organic carbonate mixtures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1991

Evolutionary sequences of stellar models of intermediate and high mass including convective core overshooting

Stellar evolution with parameterized overshooting from the convective core has been studied for the stellar mass range M/M(solar) = 3-30 and for the initial chemical composition range Xe = 0.650-0.739 (hydrogen) and Ze = 0.021-0.044 (metals). Evolutionary sequences run from the zero-age main sequence to the end of core helium burning, but emphasis is placed here on the core helium-burning phase. Convective core overshooting during the previous main-sequence phase leads, in most cases, to a shortening of the blue loop on the H-R diagram that forms when helium is being depleted in the core. On the other hand, convective overshooting from the helium-burning core has the opposite effect. A larger initial metals abundance also tends to shorten the blue loop. In an extreme case the blue loop can be fully suppressed, but in a marginal case the normal trend can be reversed.

Chin, Chao-Wen↗