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At least 937 records · Page 52
All sourcesNASA NTRSDOE OSTI
NASA NTRS2005

Tholins as Coloring Agents on Outer Solar System Bodies

The red colors of many solid bodies in outer Solar System may be caused by tholins, which are refractory organic complexes, incorporated in their surface materials. Tholins synthesized in the laboratory are shown to match the colors of these bodies when their optical properties are used in rigorous scattering models. We review recent successes in modeling the spectra of icy outer Solar System bodies with tholins as the coloring agents. New work on the systematic laboratory synthesis and analysis of tholins made by cold plasma discharge in mixtures of gaseous CH4/N2 shows that the composition of the tholin depends strongly on the pressure in the reaction chamber, and only weakly on the mixing fraction of CH4 relative to N2. In tholins made at high pressure (e.g., 23 hPa) the abundance of aliphatic hydrocarbons is greater and the abundance of aromatic hydrocarbons is less than in tholins made at low pressure (e.g., 0.13 hPa). Tholins made at low deposition pressures show a greater abundance of N-H bonds.

Cruikshank, Dale P.↗
NASA NTRS1978

An empirical model for the complex dielectric permittivity of soils as a function of water content

The recent measurements on the dielectric properties of soils shows that the variation of dielectric constant with moisture content depends on soil types. The observed dielectric constant increases only slowly with moisture content up to a transition point. Beyond the transition it increases rapidly with moisture content. The moisture value of transition region was found to be higher for high clay content soils than for sandy soils. Many mixing formulas were compared with, and were found incompatible with, the measured dielectric variations of soil-water mixtures. A simple empirical model was proposed to describe the dielectric behavior of ths soil-water mixtures. The relationship between transition moisture and wilting point provides a means of estimating soil dielectric properties on the basis of texture information.

Wang, J. R.↗
NASA NTRS1995

Modeling complex chemical effects in turbulent nonpremixed combustion

Virtually all of the energy derived from the consumption of combustibles occurs in systems which utilize turbulent fluid motion. Since combustion is largely related to the mixing of fluids and mixing processes are orders of magnitude more rapid when enhanced by turbulent motion, efficiency criteria dictate that chemically powered devices necessarily involve fluid turbulence. Where combustion occurs concurrently with mixing at an interface between two reactive fluid bodies, this mode of combustion is called nonpremixed combustion. This is distinct from premixed combustion where flame-fronts propagate into a homogeneous mixture of reactants. These two modes are limiting cases in the range of temporal lag between mixing of reactants and the onset of reaction. Nonpremixed combustion occurs where this lag tends to zero, while premixed combustion occurs where this lag tends to infinity. Many combustion processes are hybrids of these two extremes with finite non-zero lag times. Turbulent nonpremixed combustion is important from a practical standpoint because it occurs in gas fired boilers, furnaces, waste incinerators, diesel engines, gas turbine combustors, and afterburners etc. To a large extent, past development of these practical systems involved an empirical methodology. Presently, efficiency standards and emission regulations are being further tightened (Correa 1993), and empiricism has had to give way to more fundamental research in order to understand and effectively model practical combustion processes (Pope 1991). A key element in effective modeling of turbulent combustion is making use of a sufficiently detailed chemical kinetic mechanism. The prediction of pollutant emission such as oxides of nitrogen (NO(x)) and sulphur (SO(x)) unburned hydrocarbons, and particulates demands the use of detailed chemical mechanisms. It is essential that practical models for turbulent nonpremixed combustion are capable of handling large numbers of 'stiff' chemical species equations.

Smith, Nigel S. A.↗
DOE OSTI2025

Accessing Transient Isomers in the Photoreaction of Metastable‐State Photoacid

The photoreaction of a metastable‐state photoacid (mPAH) generally involves multiple isomers with various connected pathways of photoinduced structural changes during a single reaction cycle. However, only a limited number of isomers have been identified experimentally so far owing to the inherent complexity in combination with the presence of various competing electronic and vibrational processes, as well as the constantly varying interactions between mPAH isomers and solvent molecules. Here, in this work, an optical spectroscopic study on a benzimidazole‐based mPAH, a novel photoacid using benzimidazole as the structural moiety with the active proton, is reported. Through measurements of linear absorption and steady‐state fluorescence in neat solvents and binary mixtures, a pronounced effect of neat water and its binary mixture with glycerol is discovered on the photoreaction of this benzimidazole‐mPAH, manifested by the remarkably distinct spectral responses to irradiation from that observed for an organic solution under identical conditions. Measurements of time‐ and frequency‐resolved fluorescence emission further enable to access transient isomers and the associated spectral characteristics from other competing electronic excited‐state relaxation processes. Spectral deconvolution analysis and time‐dependent density functional theory calculations are applied to separate distinct spectral components and access their potential origin.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Cylindricity Sensitivity Thermal Model of the AGR-5/6/7 Experiment in the Advanced Test Reactor

The AGR-5/6/7 experiment is currently being irradiated in the Advanced Test Reactor (ATR) at the Idaho National Laboratory and is approximately 70% complete. Several fuel and material irradiation experiments have been planned for the U.S. Department of Energy Advanced Gas Reactor Fuel Development and Qualification Program, which supports the development and qualification of tristructural isotropic (TRISO) coated particle fuel for use in high-temperature gas-cooled reactors. The goals of these experiments are to provide irradiation performance data to support fuel process development, qualify fuel for normal operating conditions, support development of fuel performance models and codes, and provide irradiated fuel and materials for post-irradiation examination and safety testing. Originally planned and named as separate fuel experiments, but subsequently combined into a single test train, AGR-5/6/7 is testing low-enriched uranium oxycarbide TRISO fuel. The AGR-5/6/7 test train has 5 capsules with thermocouples and independent gas control mixtures. Unique to this paper is a sensitivity study concerning the cylindricity of the graphite holders containing the fuel compacts and their eccentricity in relation to the stainless-steel capsule walls. Each capsule has small nubs on the outside used for centering the graphite holder inside the stainless-steel capsule with a small gas gap used to control temperature. Due to machining tolerances of these nubs and vibration wearing the nubs down when the experiment is running in the reactor, the possibility exists that the holder may move around radially. Each capsule is equipped with several thermocouples placed at various radii and depths within each graphite holder. This paper will show the sensitivity of offsetting the graphite holder for various radii in 45-degree increments around the circle with the objective of minimizing the difference between the measured thermocouples and the modeled thermocouple temperatures. Separate gas mixtures of helium/neon are introduced into this gas gap between the holder and capsule wall and changed as necessary to maintain the desired thermocouple temperatures to keep the fuel compacts at constant temperature as the nuclear reactor conditions change. The goal of the sensitivity study is to find a radius and an angle to offset the holder from perfectly centered for each of the five capsules separately. The complex thermal model includes fission heating, gamma heating, radiation heat transfer, and heat transfer via conduction and radiation across the control gaps. Subroutines linked to the thermal model offer an easy method to offset the graphite holder from the capsule walls without remeshing the entire model.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2021

A Comprehensive Investigation into the Effect of a Low Surface Energy Treatment on Gas Hydrate, Asphaltene, and Wax Formation, Deposition, and Adhesion

The formation/precipitation and deposition of pipeline solids, such as gas hydrates, asphaltenes, and waxes have long plagued production fields. Given the vast differences in chemistries of these solids, any current prevention or mitigation strategy, particularly for cases in which multiple issues are a concern, is likely to involve an extensive assortment of chemical additives that are both costly and add complexity to the system. Surface treatments (coatings), on the other hand, present a relatively viable option for management strategies. A chemically and physically robust surface treatment with the ability to address deposition issues for multiple pipeline solids could not only decrease the operating expenditures for a field through material cost savings and obviation of downstream separation, but could also simplify produced fluids by eliminating additional chemicals from the mixture. The purpose of this study was to explore the feasibility of a particular surface treatment as part of a solids management strategy. This work used an omniphobic surface treatment to probe its effects on gas hydrate, asphaltene, and wax deposition. Specifically, an interfacial tensiometer (IFT) collected contact angle measurements for wettability studies. High-pressure rocking cells studied gas hydrate nucleation and deposition. A bench-scale flow loop quantified the deposition of oil and asphaltenes after a set time period. Finally, a mechanical shear device measured the adhesion force of wax deposits on untreated/treated surfaces. Static contact angle results showed that the omniphobic surface treatment had reduced surface interaction with water droplets in air, altering from the complete wetting on corroded surfaces to slightly hydrophobic conditions of greater than 100°. In addition, rocking-cell tests indicated that these omniphobic surface treatments may prevent gas hydrate deposition for up to 72 hours. The gas hydrate rocking-cell tests also demonstrated possible increases in induction time and occasional elimination of hydrate nucleation with the surface treatment. Finally, the surface treatment application, which also decreased surface roughness, showed that crude oil and asphaltene particles deposition, as well as the shear required to remove solidified wax deposits, could be reduced by a large factor. Overall, promising results were recorded for all major flow-assurance solids in the presence of the surface treatment.

Engineering↗
NASA NTRS1984

Spectral properties of ice-particulate mixtures and implications for remote sensing. I - Intimate mixtures

From laboratory spectra of many ice-particulate mixtures with high, medium, and low albedo particulates, the band depths, continuum reflectance, and ratio of band depth to continuum reflectance are derived as a function of the logarithm of thef particulate weight fraction in the sample. Ice band depths are dependent on the particulate albedo, and increase with smaller weight fractions of particulates until the bands saturate and their depths decrease. While the continuum reflectance is a complex function of the particulate albedo and wavelength of light, the band depth-to-continuum reflectance ratios appear independent of particulate albedo in such a fashion that, for a given grain size of particulate, a calibration curve to the abundance of ice and particulates is derived. Theoretically produced frost spectra show similar curves of growth for band depth, continuum reflectance, and corresponding ratio vs the photon mean optical path length.

Clark, R. N.↗
NASA NTRS1989

Reaction dynamics of H + O2 at 1.6 eV collision energy

The hot hydrogen atom reaction, H + O2 yields OH + O, has been studied at a center of mass collision energy of 1.6 eV. H atoms were generated by 266 nm photolysis of HI in a mixture of HI and O2 at 293 K. The OH product was probed by laser induced fluorescence and the nascent OH vibrational, rotational, and fine structure distributions were determined. The OH(v=0/OH(v=1) vibrational branching ratio was measured to be 1.72 + or - 0.09. The data suggest that the H + O2 reaction at this collision energy proceeds via two competing mechanisms: reaction involving a long-lived complex and direct reaction.

Bronikowski, Michael J.↗
NASA NTRS2015

Systematic Relationships Between Lidar Observables and Sizes And Mineral Composition Of Dust Aerosols

The physical and chemical properties of soil dust aerosol particles fundamentally affect their interaction with climate, including shortwave absorption and radiative forcing, nucleation of cloud droplets and ice crystals, heterogeneous formation of sulfates and nitrates on the surface of dust particles, and atmospheric processing of iron into bioavailable forms that increase the productivity of marine phytoplankton. Lidar measurements, such as extinction-to-backscatter, color and depolarization ratios, are frequently used to distinguish between aerosol types with different physical and chemical properties. The chemical composition of aerosol particles determines their complex refractive index, hence affecting their backscattering properties. Here we present a study on how dust aerosol backscattering and depolarization properties at wavelengths of 355, 532 and 1064 nm are related to size and complex refractive index, which varies with the mineral composition of the dust. Dust aerosols are represented by collections of spheroids with a range of prolate and oblate aspect ratios and their optical properties are obtained using T-matrix calculations. We find simple, systematic relationships between lidar observables and the dust size and complex refractive index that may aid the use of space-based or airborne lidars for direct retrieval of dust properties or for the evaluation of chemical transport models using forward simulated lidar variables. In addition, we present first results on the spatial variation of forward-simulated lidar variables based on a dust model that accounts for the atmospheric cycle of eight different mineral types plus internal mixtures of seven mineral types with iron oxides, which was recently implemented in the NASA GISS Earth System ModelE2.

Dust↗
NASA NTRS2019

Production and Potential Detection of Functionalized Hexamethylene-Tetramine Compounds in Space

Laboratory studies have shown that exposure of mixed ices of astrophysical interest to ionizing radiation such as ultraviolet (UV) photons or energetic particles (electrons, protons) leads to the production of large numbers of new, more complex compounds. A significant portion of these new species appear to belong to a family of molecules that consist of hexamethylenetetramine (HMT; C6N4H12) and HMT to which different chemical side groups have been substituted for a peripheral H atom. This work presents the identification of HMT-methanol (HMT-CH2OH), one of these HMT variants, in organic residues produced from the UV irradiation of astrophysically relevant ice mixtures at < 20 K. We also present the infrared (IR) spectra of HMT, HMTCH2OH, and a number of other HMT variants computed using density functional theory (DFT) computations. These spectra can be compared with each other and show similarities that can be used to search for this family of compounds in space.

UV Irradiation↗
NASA NTRSDate not supplied

Hierarchical Multiscale Process Modeling of A Textile Composite Y-Joint for the Aurora D8 Aircraft

Woven polymer matrix composites (PMCs) are widely used in aerospace applications for their favorable specific properties. However, the behavior of the inter- and intra-tow matrix during manufacturing of woven PMCs is difficult to isolate experimentally due to geometric and processing complexities. Classical closed-form homogenization approaches allow for composite thermos-chemo-mechanical properties to be characterized at any fiber volume fraction. In this work, virtual curing is applied to the inter- and intra-tow matrix materials of a plain weave repeating unit cell (RUC). Thermo-chemo-mechanical property evolution within the tows is calculated using the Concentric Cylinder Model (CCM) and the Rule of Mixtures (ROM). Curing is implemented through user-written subroutines within the commercial finite element method software Abaqus. Virtual curing results are compared with those from a linear-elastic thermal cool down simulation in Abaqus. Results indicate that tow property evolution during curing has a non-negligible effect on the final stress state.

curing↗
DOE OSTI2023

Site Disorder as a Predictor for Compositionally Complex 5RE 2 Zr 2 O 7 Ceramic Phase Stability

Here, phase formation and stability of five component compositionally complex rare earth zirconates (5RE 2 Zr 2 O 7 ) were investigated by X-ray diffraction and electron microprobe analysis. Zirconates with different rare earth compositions (LaNdSmEuDy, LaNdSmEuYb, LaNdEuErYb, LaNdDyErYb, SmEuDyYHo, LaYHoErYb, and DyYHoErYb) were synthesized at 1700°C and 2000°C by the solid-state method to investigate the effect of A-site site disorder (δ A ) on phase stability. Increased site disorder results from mixed cation occupancy with localized crystallographic strain and bond disorder. Compositions LaNdSmEuDy (δ A = 4.6) and LaNdSmEuYb (δ A = 6.0) produced a single pyrochlore phase and compositions SmDyYHoErYb (δ A = 2.8), LaYHoErYb (δ A = 6.2), and DyYHoErYb (δ A = 1.7) produced a single fluorite phase. High δ A compositions LaNdEuErYb (δ A = 6.9) and LaNdDyErYb (δ A = 7.2) produced a pyrochlore and fluorite phase mixture at 1700°C. Single phase was obtained for the latter composition at 2000°C. Of the single phase compositions calcined at 1700°C, LaNdSmEuYb and LaYHoErYb (both with largest δ A ) showed decomposition to mixed fluorite and pyrochlore phases during lower temperature anneals, indicating entropic stabilization. Comparison with prior work shows a temperature dependence of the critical δ A for phase stability, and compositions near it are expected to be entropy stabilized.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Evaluation of a Robust, In-Situ Surface Treatment for Pipeline Solids Deposition Mitigation in Flowing Systems

Abstract The formation/precipitation and deposition of pipeline solids, such as gas hydrates, asphaltenes, and waxes have long plagued production fields. Given the vast differences in chemistries of these solids, any current prevention or mitigation strategy, particularly for cases where multiple issues are a concern, is likely to involve an extensive assortment of undefined chemical additives that are both costly and add complexity to the system. Surface treatments (coatings), on the other hand, present a relatively new viable option for management strategies. A chemically and physically robust surface treatment with the ability to address deposition issues for multiple pipeline solids could not only decrease the operating expenditures for a field through material cost savings and obviation of downstream separation, but could also simplify produced fluids by eliminating additional chemicals from the mixture. The purpose of this study is to explore the feasibility of a particular surface treatment as part of a solids management strategy. This work utilizes an omniphobic surface treatment to probe its effects on gas hydrate, asphaltene, and wax deposition. Specifically, high pressure rocking cells are employed to study gas hydrate nucleation and deposition. A bench-scale flowloop filled with crude oil and heptane is used to quantify the deposition of crude oil and asphaltenes after a set time period. Lastly, a mechanical shear device measures the adhesion force of wax deposits on untreated/treated surfaces. The gas hydrate rocking cell tests demonstrate an increase in induction time and occasional elimination of hydrate nucleation with the surface treatment. Moreover, the same apparatus indicates that the critical shear to avoid hydrate deposition may be lowered in the presence of the surface treatment compared to untreated pristine carbon steel coupons. A custom-built asphaltene flowloop then establishes that this surface treatment is effective in dramatically reducing the deposition of the aliphatic components of a crude oil, with a moderate reduction in the asphaltene fraction. Finally, mechanical adhesion force measurements for solidified paraffin wax display trends in agreement with the asphaltene results. The surface treatment on both pristine and corroded surfaces is able to reduce the adhesion of wax deposits to values below a pristine, untreated surface.

03 NATURAL GAS↗
NASA NTRS1972

Solution of non-isoenergetic supersonic flows by method of characteristics, volume 3

The calculation of supersonic flow fields by the method of characteristics. The theoretical approach to the solution of these flow fields and a computer program to implement the numerical solution of the flow equations are discussed. This versatile program has a flexible set of boundary conditions enabling the calculation of nozzles, plumes and many other complex flow fields. A complete derivation of the equations of motion for reacting gas systems is presented. An important consequence of this derivation is that, for the reaction assumptions which were made, the thermochemistry was shown to be uncoupled from the flow solution and as such could be solved separately. The methods of characteristics equations are shown to be formally the same for ideal, frozen, and equilibrium reacting gas mixtures.

Prozan, R. J.↗
NASA NTRS1989

Reaction dynamics of H + O2 at 1.6 eV collision energy

The hot hydrogen atom reaction, H + O2 yields OH + O, has been studied at a center of mass collision energy of 1.6 eV. H atoms were generated by 266 nm photolysis of HI in a mixture of HI and O2 at 293 K. The OH product was probed by laser induced fluorescence and the nascent OH vibrational, rotational, and fine structure distributions were determined. The OH(v=0)/OH(v=1) vibrational branching ratio was measured to be 1.72 + or - 0.09. The data suggest that the H + O2 reaction at this collision energy proceeds via two competing mechanisms: reaction involving a long-lived complex and direct reaction.

Bronikowski, Michael J.↗
NASA NTRS1999

Tholins: Can They Provide a Substrate, Carbon and Nitrogen for Plant Production?

Tholin is a word coined to describe the entire class of complex organic solids produced in laboratory experiments where pre-biotic gaseous chemicals are subject to bombardment by high energy. The atomic composition of Titan tholin produced from 10 percent CH4 and 90 percent N2 in a simulation of Titan atmosphere irradiated by charged particles trapped in the magnetosphere of Saturn gave 67 percent C and 33 percent N. Hydrolysis of Titan tholin with 6N HCl produced a racemic mixture of biological and non-biological amino acids that was confirmed by GC/MS. Other tholins, that revealed the presence of amino acids, were UV tholin produced under possible primitive Earth conditions by irradiation of a mixture of gases (CH4, C2H6, NH3, H2S and liquid H2O) with long-wavelength ultraviolet light, representing the most abundant useful energy source for prebiological organic synthesis; Spark tholin in a crude simulation of Jupiter atmosphere using electrical discharge through a mixture of CH4, NH3, and H2O vapor. Pyrolytic GC/MS of Titan tholin produced more than one hundred organic compounds including saturated and unsaturated aliphatic hydrocarbons, substituted polycyclic aromatics, nitriles, amines, pyrroles, pyrazines, pyridines, pyrimidines, and the purine, adenine. Similar rich pyrolytic products were obtained with UV as well as Spark tholins. A range of two to four ring PAHs (Polycyclic Aromatic Hydrocarbons) in Spark as well as Titan tholins, some with one to four alkylation sites, were identified by two-step laser desorption/multiphoton ionization mass spectrometry and also confirmed by the synchronous fluorescence technique. Previous studies have demonstrated the potential for use of tholins as a source of carbon and energy by microbes. This paper describes studies that evaluate the potential for using different types of tholins as (a) a substrate for growing plants and (b) a source of carbon and nitrogen for plants. The data are interpreted in terms of the potential for using such tholins to grow plants for food in extraterrestrial habitats and also to speculate on the possibilities of abiotic evolution of plants.

Wignarajah, Kanapathipillai↗
DOE OSTI2025

Stable single-site organonickel catalyst preferentially hydrogenolyses branched polyolefin C–C bonds

Current methods of processing accumulated polyolefin waste typically require harsh conditions, precious metals or high metal loadings to achieve appreciable activities. Here, in this work, we examined supported, single-site organonickel catalysts for polyolefin upcycling. Chemisorption of Ni(COD) 2 (COD, 1,5-cyclooctadiene) onto Brønsted acidic sulfated alumina (AlS) yields a highly electrophilic Ni(I) precatalyst, AlS/Ni(COD) 2 , which is converted under H 2 to the active AlS/Ni II H catalyst. This single-site system exhibits unique hydrogenolysis selectivity that favours cleaving branched polyolefin C–C linkages, enabling the hydrogenolytic separation of polyethylene and isotactic polypropylene (iPP) mixtures. Moreover, AlS/Ni II H remains highly selective and active for hydrogenolysis of iPP admixed with polyvinyl chloride, and the spent catalyst can be repeatedly regenerated by AlEt3 treatment. Experimental mechanistic analysis and density functional theory modelling reveal a turnover-limiting C–C scission pathway featuring β-alkyl transfer and strong olefin binding. These results highlight the potential of nickel-based systems for the selective upcycling of complex plastic waste streams.

green chemistry↗
DOE OSTI2021

Visualization of Jet Impingement and Ignition in a Piston-Cylinder Chamber

The transportation sector accounts for almost a third of the United States' energy consumption. We are developing predictive simulations of the complex in-cylinder processes of internal combustion engines to improve performance and decrease pollutant emissions. We provide a first look at the jet impingement and ignition inside a piston-cylinder chamber using volume rendering. Through the visualization, we constructed a complete 3D picture of the jet impingement on the piston-bowl walls leading to the formation of pockets of auto-ignition of the fuel-air mixture. These auto-ignition pockets subsequently lead to flame stabilization, releasing the chemical energy for conversion to useful work. A detailed physical picture of flame stabilization, as provided by the visualization techniques presented in this study, help in the design of next-generation internal combustion engines.

91 SC - Advanced Scientific Computing Reseach (ASC↗