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At least 19 records
All sourcesNASA NTRSDOE OSTI
NASA NTRS1977

Quantitative comparison of combined gas chromatographic/mass spectrometric profiles of complex mixtures

The paper describes a method called HISLIB for automatic quantitative comparison of gas chromatographic/mass spectrometric (GC/MS) results obtained on complex mixtures of organic compounds. The method is based on comparing new mixtures to 'historical' libraries of previous results. Co-occurrence of components is determined by matching relative retention indices (RRIs) and mass spectra after background removal and resolution of overlapping GC components. Internal standards are used to quantify the relative concentrations of components. Applications of HISLIB include validation of analytical procedures to isolate complex mixtures; development of historical libraries which might include complete summaries of all past observations, compilations of controls, or any other selected subset of results; improvement of the quality of existing libraries of mass spectral data; and detection of differences in kind and/or amounts of individual components. Limitations of the method are mentioned along with causes of their occurrence.

Smith, D. H.↗
NASA NTRS1972

Nondispersive infrared analyzer for specific gases in complex mixtures

Analyzer identifies and measures particular diatomic or polyatomic gases in complex gas mixtures. Mixing of absorption effects on light energy passing through gases to photodetector produces a signal component that is related to the absorption caused by reference-gas component in unknown gas mixture.

Dimeff, J.↗
NASA NTRS1995

Evaluations of an Enhanced Total Hydrocarbon Analyzer With Complex Mixtures of Volatile Organic Compounds

From the earliest manned missions, the volatile organic compound (VOC) content of spacecraft air has been a concern because of a much greater potential for contamination than air in most terrestrial settings. First, the volume of air is small compared to the mass of man- made materials comprising the interior furnishings of the spacecraft. These man-made materials offgas VOCs trapped during manufacture. Second, the nitrogen fraction of the air is recycled. Any VOCs not scrubbed out with charcoal filters or aqueous condensate (mainly water expired by the crew) will accumulate in the air. Third, the crew emits metabolic VOCs. Fourth, experimental payloads can also offgas or accidentally release a VOC; in fact a major organic constituent of the atmosphere is the disinfectant isopropanol released from swabs used in medical experiments.

Cross, John H.↗
NASA NTRS1986

Thermodynamic Calculations for Complex Chemical Mixtures

General computer program, CECTRP, developed for calculation of thermodynamic properties of complex mixtures with option to calculate transport properties of these mixtures. Free-energy minimization technique used in equilibrium calculation. Rigorous equations used in transport calculations. Program calculates equilibrium compositions and corresponding thermodynamic and transport properties of mixtures. CECTRP accommodates up to 24 reactants, 20 elements, and 600 products, 400 of which are condensed. Written in FORTRAN IV for any large computer system.

Mcbride, B. J.↗
NASA NTRS2011

Exploring the Fate of Nitrogen Heterocycles in Complex Prebiotic Mixtures

A long standing question in the field of prebiotic chemistry is the origin of the genetic macromolecules DNA and RNA. DNA and RNA have very complex structures with repeating subunits of nucleotides, which are composed of nucleobases (nitrogen heterocycles) connected to sugar-phosphate. Due to the instability of some nucleobases (e.g. cytosine), difficulty of synthesis and instability of D-ribose, and the likely scarcity of polyphosphates necessary for the modern nucleotides, alternative nucleotides have been proposed for constructing the first genetic material. Thus, we have begun to investigate the chemistry of nitrogen heterocycles in plausible, complex prebiotic mixtures in an effort to identify robust reactions and potential alternative nucleotides. We have taken a complex prebiotic mixture produced by a spark discharge acting on a gas mixture of N2, CO2, CH4, and H2, and reacted it with four nitrogen heterocycles: uracil, 5-hydroxymethyluracil, guanine, and isoxanthopterin (2-amino-4,7-dihydroxypteridine). The products of the reaction between the spark mixture and each nitrogen heterocycle were characterized by liquid chromatography coupled to UV spectroscopy and Orbitrap mass spectrometry. We found that the reaction between the spark mixtUl'e and isoxanthopterin formed one major product, which was a cyanide adduct. 5-hydroxymethyluracil also reacted with the spark mixture to form a cyanide adduct, uracil-5-acetonitrile, which has been synthesized previously by reacting HCN with S-hydroxymethyluracil. Unlike isoxanthopterin, the chromatogram of the 5-hydroxymethyluracil reaction was much more complex with multiple products including spark-modified dimers. Additionally, we observed that HMU readily self-polymerizes in solution to a variety of oligomers consistent with those suggested by Cleaves. Guanine and uracil, the biological nucleobases, did not react with the spark mixture, even at high temperature (100 C). This suggests that there are alternative nucleobases which are more reactive under prebiotic conditions and may have been involved in producing precursor nucleotides.

Smith, Karen E.↗
NASA NTRS1980

Method for milling and drilling glass

A process for machining glass by placing a rotating carbide working surface under minimum pressure against an area of glass to be worked is described. Concurrently the region between the working surface and the area of glass is wet with a lubricant consisting essentially of a petroleum carrier, a complex mixture of esters and a complex mixture of naturally occurring aromatic oils.

Rice, S. H.↗
NASA NTRS1987

Dark matter in the solar system

Many small bodies in the solar system, including planetary satellites, comets, and asteroids, have a surface component consisting at least in part of a very low albedo (0.06 or less) solid substance of neutral or red color in the wavelength region 0.3-2.5 microns. Laboratory spectra of organic residues from meteorites and mixtures with hydrous silicates suggest that complex mixtures of complex organic molecules (kerogens) together with aqueous alteration products of igneous minerals may be the source of the dark matter that is distributed so widely throughout the solar system.

Cruikshank, Dale P.↗
NASA NTRS2017

Multi-Wavelength Laser Transmitter for the Two-Step Laser Time-of-Flight Mass Spectrometer

Missions to diverse Outer Solar System bodies will require investigations that can detect a wide range of organics in complex mixtures, determine the structure of selected molecules, and provide powerful insights into their origin and evolution. Previous studies from remote spectroscopy of the Outer Solar System showed a diverse population of macromolecular species that are likely to include aromatic and conjugated hydrocarbons with varying degrees of methylation and nitrile incorporation. In situ exploration of Titan's upper atmosphere via mass and plasma spectrometry has revealed a complex mixture of organics. Similar material is expected on the Ice Giants, their moons, and other Outer Solar System bodies, where it may subsequently be deposited onto surface ices. It is evident that the detection of organics on other planetary surfaces provides insight into the chemical and geological evolution of a Solar System body of interest and can inform our understanding of its potential habitability. We have developed a prototype two-step laser desorption/ionization time-of-flight mass spectrometer (L2MS) instrument by exploiting the resonance-enhanced desorption of analyte. We have successfully demonstrated the ability of the L2MS to detect hydrocarbons in organically-doped analog minerals, including cryogenic Ocean World-relevant ices and mixtures. The L2MS instrument operates by generating a neutral plume of desorbed analyte with an IR desorption laser pulse, followed at a delay by a ultraviolet (UV) laser pulse, ionizing the plume. Desorption of the analyte, including trace organic species, may be enhanced by selecting the wavelength of the IR desorption laser to coincide with IR absorption features associated with vibration transitions of minerals or organic functional groups. In this effort, a preliminary laser developed for the instrument uses a breadboard mid-infrared (MIR) desorption laser operating at a discrete 3.475 μm wavelength, and a breadboard UV ionization laser operating at a wavelength of 266 nm. The MIR wavelength was selected to overlap the C-H stretch vibrational transition of certain aromatic hydrocarbons, and the UV wavelength provides additional selectivity to aromatic species via UV resonance-enhanced multiphoton ionization effects. The use of distinct laser wavelengths allows efficient coupling to the vibrational and electronic spectra of the analyte in independent desorption and ionization steps, mitigating excess energy that can lead to fragmentation during the ionization process and leading to selectivity that can aid in data interpretation.

Yu, Anthony W.↗
NASA NTRS2003

Post-flight Analysis of the Argon Filled Ion Chamber

Atmospheric ionizing radiation is a complex mixture of primary galactic and solar cosmic rays and a multitude of secondary particles produced in collision with air nuclei. The first series of Atmospheric Ionizing Radiation (AIR) measurement flights on the NASA research aircraft ER-2 took place in June 1997. The ER-2 flight package consisted of fifteen instruments from six countries and were chosen to provide varying sensitivity to specific components. These AIR ER-2 flight measurements are to characterize the AIR environment during solar minimum to allow the continued development of environmental models of this complex mixture of ionizing radiation. This will enable scientists to study the ionizing radiation health hazard associated with the high-altitude operation of a commercial supersonic transport and to allow estimates of single event upsets for advanced avionics systems design. The argon filled ion chamber representing about 40 percent of the contributions to radiation risks are analyzed herein and model discrepancies for solar minimum environment are on the order of 5 percent and less. Other biologically significant components remain to be analyzed.

Tai, H.↗
NASA NTRS2004

Chemical Reaction and Flow Modeling in Fullerene and Nanotube Production

The development of processes to produce fullerenes and carbon nanotubes has largely been empirical. Fullerenes were first discovered in the soot produced by laser ablation of graphite [1]and then in the soot of electric arc evaporated carbon. Techniques and conditions for producing larger and larger quantities of fullerenes depended mainly on trial and error empirical variations of these processes, with attempts to scale them up by using larger electrodes and targets and higher power. Various concepts of how fullerenes and carbon nanotubes were formed were put forth, but very little was done based on chemical kinetics of the reactions. This was mainly due to the complex mixture of species and complex nature of conditions in the reactors. Temperatures in the reactors varied from several thousand degrees Kelvin down to near room temperature. There are hundreds of species possible, ranging from atomic carbon to large clusters of carbonaceous soot, and metallic catalyst atoms to metal clusters, to complexes of metals and carbon. Most of the chemical kinetics of the reactions and the thermodynamic properties of clusters and complexes have only been approximated. In addition, flow conditions in the reactors are transient or unsteady, and three dimensional, with steep spatial gradients of temperature and species concentrations. All these factors make computational simulations of reactors very complex and challenging. This article addresses the development of the chemical reaction involved in fullerene production and extends this to production of carbon nanotubes by the laser ablation/oven process and by the electric arc evaporation process. In addition, the high-pressure carbon monoxide (HiPco) process is discussed. The article is in several parts. The first one addresses the thermochemical aspects of modeling; and considers the development of chemical rate equations, estimates of reaction rates, and thermodynamic properties where they are available. The second part addresses modeling of the arc process for fullerene and carbon nanotube production using O-D, 1-D and 2-D fluid flow models. The third part addresses simulations of the pulsed laser ablation process using time-dependent techniques in 2-D, and a steady state 2-D simulation of a continuous laser ablation process. The fourth part addresses steady state modeling in O-D and 2-D of the HiPco process. In each of the simulations, there is a variety of simplifications that are made that enable one to concentrate on one aspect or another of the process. There are simplifications that can be made to the chemical reaction models , e.g. reduction in number of species by lumping some of them together in a representative species. Other simulations are carried out by eliminating the chemistry altogether in order to concentrate on the fluid dynamics. When solving problems with a large number of species in more than one spatial dimension, it is almost imperative that the problem be decoupled by solving for the fluid dynamics to find the fluid motion and temperature history of "particles" of fluid moving through a reactor. Then one can solve the chemical rate equations with complex chemistry following the temperature and pressure history. One difficulty is that often mixing with an ambient gas is involved. Therefore, one needs to take dilution and mixing into account. This changes the ratio of carbon species to background gas. Commercially available codes may have no provision for including dilution as part of the input. One must the write special solvers for including dilution in decoupled problems. The article addresses both ful1erene production and single-walled carbon nanotube (SWNT) production. There are at least two schemes or concepts of SWNT growth. This article will only address growth in the gas phase by carbon and catalyst cluster growth and SW T formation by the addition of carbon. There are other models that conceive of SWNT growth as a phase separation process from clusters me up carbon and metal catalyst, with the carbon precipitating from the cluster as it cools. We will not deal with that concept in this article. Further research is needed to determine the rates at which these composite clusters form, evaporate, and segregate.

Scott, Carl D.↗
NASA NTRS1990

Carbon-rich aggregates in type 3 ordinary chondrites - Characterization, origins, and thermal history

Carbon-rich aggregates from three type 3.4-3.6 ordinary chondrites and two chondritic clasts have been characterized in detail, using TEM techniques. The aggregates in all the meteorites studied range in size from 5-1000 microns and consist of a fine scale intergrowth of poorly graphitized carbon, amorphous carbon, Fe,Ni metal, and minor chromite. Contrary to previous reports, well-crystallized graphite and magnetite are absent. The association of Fe,Ni metal and carbonaceous material suggests that the original carbonaceous material may have formed by Fischer-Tropsch (FT) type reactions at low temperatures (less than 400 K), possibly in the solar nebula. This carbonaceous material probably consisted of a complex mixture of hydrocarbons, kerogen-like material, and other complex organic molecules. The aggregates were subsequently accreted onto the ordinary chondrite parent bodies and underwent planetary thermal processing which resulted in the catalytic graphitization of hydrocarbons, in the presence of Fe,Ni metal, to produce poorly graphitized carbon. None of the meteorites studied experienced temperatures sufficiently high to produce crystalline, ordered graphite. Using the empirical geothermometer of Rietmeijer and Mackinnon (1985), the measured d(002) spacings of poorly graphitized carbon show that graphitization occurred at temperatures between 300 and 450 C. This range of temperatures is significantly lower than the generally quoted metamorphic temperatures for type 3.4-3.6 ordinary chondrites (about 450-500 C).

Brearley, Adrian J.↗
NASA NTRS1976

Apparatus and methodology for fire gas characterization by means of animal exposure

While there is a great deal of information available from small-scale laboratory experiments and for relatively simple mixtures of gases, considerable uncertainty exists regarding appropriate bioassay techniques for the complex mixture of gases generated in full-scale fires. Apparatus and methodology have been developed based on current state of the art for determining the effects of fire gases in the critical first 10 minutes of a full-scale fire on laboratory animals. This information is presented for its potential value and use while further improvements are being made.

Marcussen, W. H.↗