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At least 559 records · Page 31

Numerical methods for systems of conservation laws of mixed type using flux splitting

The essentially non-oscillatory (ENO) finite difference scheme is applied to systems of conservation laws of mixed hyperbolic-elliptic type. A flux splitting, with the corresponding Jacobi matrices having real and positive/negative eigenvalues, is used. The hyperbolic ENO operator is applied separately. The scheme is numerically tested on the van der Waals equation in fluid dynamics. Convergence was observed with good resolution to weak solutions for various Riemann problems, which are then numerically checked to be admissible as the viscosity-capillarity limits. The interesting phenomena of the shrinking of elliptic regions if they are present in the initial conditions were also observed.

Shu, Chi-Wang↗

Cr.sup.4+-doped mixed alloy laser materials and lasers and methods using the materials

A laser medium includes a single crystal of Cr.sup.4+:Mg.sub.2-xM.sub.xSi.sub.1-yA.sub.yO.sub.4, where, where M is a bivalent ion having an ionic radius larger than Mg.sup.2+, and A is a tetravalent ion having an ionic radius larger than Si.sup.4+. In addition, either a) 0.ltoreq.x<2 and 0<y<1 or b) 0<x<2 and y is 0 or 1 with the proviso that if M is Ca.sup.2+ and x=1 then y is not 0. The laser medium can be used in a laser device, such as a tunable near infrared (NIR) laser.

Alfano, Robert R.↗

CFD analysis of jet mixing in low NOx flametube combustors

The Rich-burn/Quick-mix/Lean-burn (RQL) combustor was identified as a potential gas turbine combustor concept to reduce NO(x) emissions in High Speed Civil Transport (HSCT) aircraft. To demonstrate reduced NO(x) levels, cylindrical flametube versions of RQL combustors are being tested at NASA Lewis Research Center. A critical technology needed for the RQL combustor is a method of quickly mixing by-pass combustion air with rich-burn gases. Jet mixing in a cylindrical quick-mix section was numerically analyzed. The quick-mix configuration was five inches in diameter and employed twelve radial-inflow slots. The numerical analyses were performed with an advanced, validated 3-D Computational Fluid Dynamics (CFD) code named REFLEQS. Parametric variation of jet-to-mainstream momentum flux ratio (J) and slot aspect ratio was investigated. Both non-reacting and reacting analyses were performed. Results showed mixing and NO(x) emissions to be highly sensitive to J and slot aspect ratio. Lowest NO(x) emissions occurred when the dilution jet penetrated to approximately mid-radius. The viability of using 3-D CFD analyses for optimizing jet mixing was demonstrated.

Talpallikar, M. V.↗

Rapid mix concepts for low emission combustors in gas turbine engines

NASA LeRC has identified the Rich burn/Quick mix/Lean burn (RQL) combustor as a potential gas turbine combustor concept to reduce NOx emissions in High Speed Civil Transport (HSCT) aircraft. To demonstrate reduced NOx levels, NASA LeRC soon will test a flametube version of an RQL combustor. The critical technology needed for the RQL combustor is a method of quickly mixing combustion air with rich burn gases. Two concepts were proposed to enhance jet mixing in a circular cross-section: the Asymmetric Jet Penetration (AJP) concept; and the Lobed Mixer (LM) concept. In Phase 1, two preliminary configurations of the AJP concept were compared with a conventional 12-jet radial-inflow slot design. The configurations were screened using an advanced 3-D Computational Fluid Dynamics (CFD) code named REFLEQS. Both non-reacting and reacting analyses were performed. For an objective comparison, the conventional design was optimized by parametric variation of the jet-to-mainstream momentum flux (J) ratio. The optimum J was then employed in the AJP simulations. Results showed that the three-jet AJP configuration was superior in overall mixedness compared to the conventional design. However, in regards to NOx emissions, the AJP configuration was inferior. The higher emission level for AJP was caused by a single hot spot located in the wake of the central jet as it entered the combustor. Ways of maintaining good mixedness while eliminating the hot spot were identified for Phase 2 study. Overall, Phase 1 showed the viability of using CFD analyses to evaluate quick-mix concepts. A high probability exists that advancing mixing concepts will reduce NOx emissions in RQL combustors, and should be explored in Phase 2, by parallel numerical and experimental work.

Talpallikar, Milind V.↗

CFD analysis of jet mixing in low NO(x) flametube combustors

The Rich-burn/Quick-mix/Lean-burn (RQL) combustor has been identified as a potential gas turbine combustor concept to reduce NO(x) emissions in High Speed Civil Transport (HSCT) aircraft. To demonstrate reduced NO(x) levels, cylindrical flametube versions of RQL combustors are being tested at NASA Lewis Research Center. A critical technology needed for the RQL combustor is a method of quickly mixing by-pass combustion air with rich-burn gases. Jet mixing in a cylindrical quick-mix section was numerically analyzed. The quick-mix configuration was five inches in diameter and employed twelve radial-inflow slots. The numerical analyses were performed with an advanced, validated 3D Computational Fluid Dynamics (CFD) code named REFLEQS. Parametric variation of jet-to-mainstream momentum flux ratio (J) and slot aspect ratio was investigated. Both non-reacting and reacting analyses were performed. Results showed mixing and NO(x) emissions to be highly sensitive to J and slot aspect ratio. Lowest NO(x) emissions occurred when the dilution jet penetrated to approximately mid-radius. The viability of using 3D CFD analyses for optimizing jet mixing was demonstrated.

Talpallikar, M. V.↗

Analysis of the shifted boundary method for the Stokes problem

The analysis of stability and accuracy of the shifted boundary method is developed for the Stokes flow equations. The key feature of the shifted boundary method, an embedded finite element method, is the shifting of the location where boundary conditions are applied from the true to a surrogate boundary, and an appropriate modification (shifting) of the value of the boundary conditions. An inf–sup condition is proved for the variational formulation associated to the shifted boundary method and we derive, by way of Strang’s second lemma, an optimal error estimate in the natural SBM norm. Here we also derive an L 2 -error estimate for the velocity field, by means of an extension of the Aubin–Nitsche approach to embedded, non-consistent, mixed finite element methods.

97 MATHEMATICS AND COMPUTING↗

Density functional theory investigation of the electronic structure and thermoelectric properties of layered MoS{sub 2}, MoSe{sub 2} and their mixed-layer compound

First principles density functional theory calculations were carried out for the 2H-MoQ{sub 2} (Q=S and Se) and their hypothetical mixed-layer compound. Due to the different electronegativities of S and Se atoms on MoQ{sub 2}, the band gap size could be adjusted in mixed-layer compound MoS{sub 2}/MoSe{sub 2}. Also, the indirect band gap in pure MoQ{sub 2} compounds is changed to the pseudo direct band gap in mixed-layer MoS{sub 2}/MoSe{sub 2} which is similar to the monolayer compound. The layer mixing enhances the thermoelectric properties because of the increased density of states around the Fermi level and the decreased band gap size. Therefore, we suggest that this layer mixing approach should be regarded as a useful way to modulate their electronic structures and to improve their thermoelectric properties. -- Graphical abstract: On the basis of density functional calculations we predict that the mixed-layer compounds 2H-MoS{sub 2}/2H-MoSe{sub 2}, in which two different layers 2H-MoS{sub 2} and 2H-MoSe{sub 2}, have enhanced thermoelectric properties because of the increased density of states around the Fermi level and the decreased band gap size. Highlights: • We explored a way of improving TE properties of 2H-MoQ{sub 2} on DFT methods. • The mixed-layer compounds MoS{sub 2}/MoSe{sub 2} have enhanced thermoelectric properties. • This is caused by modulated electronic structure of mixed layer compound. • Layer mixing approach should be regarded as a useful way to improve TE properties.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Basal Plane Hydrogen Evolution Activity from Mixed Metal Nitride MXenes Measured by Scanning Electrochemical Microscopy

2D early transition metal carbide and nitride MXenes have intriguing properties for electrochemical energy storage and electrocatalysis. These properties can be manipulated by modifying the basal plane chemistry. Here, mixed transition metal nitride MXenes, M-Ti 4 N 3 T x (M = V, Cr, Mo, or Mn; T x = O and/or OH), are developed by modifying pristine exfoliated Ti 4 N 3 T x MXene with V, Cr, Mo, and Mn salts using a simple solution-based method. The resulting mixed transition metal nitride MXenes contain 6–51% metal loading (cf. Ti) that exhibit rich electrochemistry including highly tunable hydrogen evolution reaction (HER) electrocatalytic activity in a 0.5 m H 2 SO 4 electrolyte as follows: V-Ti 4 N 3 T x > Cr-Ti 4 N 3 T x > Mo-Ti 4 N 3 T x > Mn-Ti 4 N 3 T x > pristine Ti 4 N 3 T x with overpotentials as low as 330 mV at -10 mA cm -2 with a charge-transfer resistance of 70 O. Scanning electrochemical microscopy (SECM) reveals the electrochemical activity of individual MXene flakes. The SECM data corroborate the bulk HER activity trend for M-Ti 4 N 3 T x as well as provide the first experimental evidence that HER results from catalysis on the MXene basal plane. These electrocatalytic results demonstrate a new pathway to tune the electrochemical properties of MXenes for water splitting and related electrochemical applications.

2D materials↗

Analysis of Sludge Batch 10 Samples from Tank 51H (HTF-51-18-94, -95)

Savannah River National Laboratory characterized sludge samples from Tank 51H that is being used to generate Sludge Batch 10. The composite slurry sample from Tank 51H was analyzed and determined to contain a concentrated salt solution with a sodium concentration of 5.79 M (1.33E+05 mg/L) and insoluble sludge solids content of 7.20 wt% (using all nine replicates from the 3 wt% total solids measurements). Hydroxide is the main anionic species in the salt solution with a concentration of 3.00 M followed by nitrate (0.728 M) and nitrite (0.657 M). The sum of the major cations versus the sum of the major anions from the analysis of the filtered supernatant liquid phase shows a difference of <5% indicating good data quality. The results from the analysis of the digestions of the well mixed composite slurry sample show sodium to be the main component of the total dried solids of the sample followed by aluminum, iron, manganese, and thorium. Additional measurements of the weight percent total solids and density using hand shaking of the sample bottle and recirculation through a peristaltic pump indicate both methods provide adequate mixing of the sludge slurry sample.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DNS and LES of a Shear-Free Mixing Layer

The purpose of this work is twofold. First, given the computational resources available today, it is possible to reach, using DNS, higher Reynolds numbers than in Briggs et al.. In the present study, the microscale Reynolds numbers reached in the low- and high-energy homogeneous regions are, respectively, 32 and 69. The results reported earlier can thus be complemented and their robustness in the presence of increased turbulence studied. The second aim of this work is to perform a detailed and documented LES of the shear-free mixing layer. In that respect, the creation of a DNS database at higher Reynolds number is necessary in order to make meaningful LES assessments. From the point of view of LES, the shear-free mixing-layer is interesting since it allows one to test how traditional LES models perform in the presence of an inhomogeneity without having to deal with difficult numerical issues. Indeed, as argued in Briggs et al., it is possible to use a spectral code to study the shear-free mixing layer and one can thus focus on the accuracy of the modelling while avoiding contamination of the results by commutation errors etc. This paper is organized as follows. First we detail the initialization procedure used in the simulation. Since the flow is not statistically stationary, this initialization procedure has a fairly strong influence on the evolution. Although we will focus here on the shear-free mixing layer, the method proposed in the present work can easily be used for other flows with one inhomogeneous direction. The next section of the article is devoted to the description of the DNS. All the relevant parameters are listed and comparison with the Veeravalli & Warhaft experiment is performed. The section on the LES of the shear-free mixing layer follows. A detailed comparison between the filtered DNS data and the LES predictions is presented. It is shown that simple eddy viscosity models perform very well for the present test case, most probably because the flow seems to be almost isotropic in the small-scale range that is not resolved by the LES.

Knaepen, B.↗

Field demonstration of a tracer method to track simulated exhaled air trajectories and mixing in three connected rooms with upper-room GUV

We conducted tracer gas experiments in three connected nursery rooms to track simulated exhaled air trajectories and mixing. We emulated exhaled air with a pulse release of ethanol and measured its concentration with 2s time resolution with spatially distributed metal oxide sensors in both the upper and occupied levels of the room. We found that the overhead cooling supply air enhanced vertical air mixing within the rooms. When a room had higher supply airflow than the others, the tracer gas mixed quickly in that room because the supply air dominated the room mixing, thereby isolating it from air mixing with the other rooms. When the forced air system was not operating, the tracer gas resided longer in the upper room before descending. The tracer method also depicts air trajectories from different release locations by detecting the release point and affecting nearby sensors. These experiments support the potential of this method to be used in the field for understanding air trajectories in rooms with upper-room GUV.

Um, Chai Yoon↗

Synthesis of Bismuth Functionalized Grapheme Oxide for Radioactive Iodine Gas Removal - 16114

Released radioactive iodine from nuclear reactors and nuclear severe accidents, such as those experienced at Chernobyl and Fukushima, is one of the most hazardous materials and can affect human health. Uptake of radioactive iodine from gaseous and aqueous waste, consisting of mainly organic forms such as methyl iodide and elemental iodine after reacting with organic matter in scrubber process, is a recent concern during nuclear power plant operation. In general, Triethylenediamine (TEDA) or KI-impregnated activated carbons, silver-loaded silica aerogels, and silver-loaded zeolite are used to remove radioactive iodine compounds. However, previous research has shown TEDA and KI-impregnated activated carbons to have some limitations for use in responding to severe accidents or in pressurized-water reactors, because they are easily burned up and the iodine removal efficiency of silver-loaded sorbents is greatly decreased at high temperatures. To improve the capability of synthesized sorbent material used in iodine gas removal, highly efficient sorbents for methyl and elemental iodine removal were prepared through the functionalization of graphene oxide (GO) with bismuth. GO was synthesized from natural graphite powder (99.95%) by the modified Hummers method, and then mixed with Bi(NO{sub 3}){sub 3}.5H{sub 2}O. After developing a sorbent for the removal of iodine, the synthesized sorbent was characterized using x-ray diffraction, a scanning electron microscope/energy dispersive spectrometer, and thermogravimetric analysis/differential scanning calorimetry, and the surface area of sorbents was determined using the BET-N{sub 2} adsorption method. Methyl iodine batch experiments were conducted for 7 days and elemental iodine gas adsorption experiments were conducted at high temperature (190 deg. C) using a carrier gas (air). The final concentration of iodine in batch and off-gas scrubber solutions (0.1 M NaOH) was analyzed using inductively coupled plasma mass spectrometry. The breakthrough curve and decontamination factor values were also investigated using bismuth-functionalized GO and the results were compared with Ag-zeolite, Sn-apatite, and activated carbon. (authors)

77 NANOSCIENCE AND NANOTECHNOLOGY↗

System and method for regeneration and recirculation of a reducing agent using highly exothermic reactions induced by mixed industrial slags

Embodiments relate to systems and methods for regenerating and recirculating a CO, H.sub.2 or combinations thereof utilized for metal oxide reduction in a reduction furnace. The reduction furnace receives the reducing agent, reduces the metal oxide, and generates an exhaust of the oxidized product. The oxidized product is transferred to a mixing vessel, where the oxidized product, a calcium oxide, and a vanadium oxide interact to regenerate the reducing agent from the oxidized product. The regenerated reducing agent is transferred back to the reduction furnace for continued metal oxide reductions.

36 MATERIALS SCIENCE↗

The effects of staged mixing on the dispersion of reinforcing fillers in elastomer compounds

Kinetically mixed reinforcing fillers are dispersed by accumulated strain. Processing conditions such as mixing geometry, intensity and the duration of mixing are key elements that control accumulated strain. A simple method to modify mechanical mixing is the mixing schedule which involves the timing of filler additions to a compound. For example, it is known that simultaneous addition of oil with filler is disadvantageous to dispersion, while the incorporation of oil after filler addition enhances dispersion. The simplest case of mixing schedule involves timed filler additions into an elastomer, for instance in a single stage or in two-stages. This study reported herein explores the effects of staged mixing on nanoscale dispersion based on a colloidal model. Dispersion is quantified using a pseudo-thermodynamic approach coupled with ultra-small angle X-ray scattering. It was found that single stage mixing yields optimal nano-dispersion for carbon-coated silica and carbon black in polybutadiene using an internal mixer.

36 MATERIALS SCIENCE↗

Effects of thermal conductivity of liquid layer in NIF wetted foam experiments

Numerical simulation of inertial confinement fusion (ICF) capsule implosion experiments needs many plasma parameters corresponding to different materials and their mixtures for a wide range of densities and temperatures. Thermal conduction plays a crucial role in coupling energy to the capsule, is one of the primary mechanisms of energy loss during implosion, has a significant effect on hot-spot formation, and impacts the growth of hydrodynamic instabilities. The determination of accurate thermal conductivity of ICF relevant materials is thus important for understanding capsule performance. Analytic models such as Spitzer or Lee-More models have been extensively used in simulations due to the limited availability of experimental data. First principles calculations have shown that these analytic models tend to underestimate electron thermal conductivity in the warm dense plasma regime for ICF related materials. Here, we numerically investigate the effects of different models for the electron heat conductivity coefficients, including both analytic and Quantum Molecular Dynamics (QMD)-based models, for mixed materials in ICF. We also investigate the impact of how conductivities are calculated in mixed cells from constituent material conductivities. We apply this to the modeling of recent wetted foam capsule implosions on the National Ignition Facility, in which a foam layer on the inside of the capsule is wetted with deuterium-tritium (DT) liquid. We have found that electron heat conductivity affects the initial hot-spot formation and its evolution. Strikingly, we observe that capsule performance is more sensitive to the method used to mix material conductivities in mixed cells than how individual material conductivity coefficients are calculated. Furthermore, we have found that using the first principles QMD-based conductivity model along with an appropriate model for mixed-cell conductivities yields better agreement with experimental results compared to the established modeling strategies. We also investigate the impact of mixed material conductivity modeling on the process of ablator material mixing with DT ice in a plastic ice-layer capsule. In our simulations, the heat conductivity model affects the calculated mix widths at the fuel-ablator interface, particularly near the tent scar. Additional mixing between the DT fuel and the ablator in turn increases the implosion adiabat, which results in a lower hot-spot pressure.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Plasticized melt spinning process using ionic liquids for production of polyacrylonitrile fibers

A method for producing polyacrylonitrile (PAN) fiber, the method comprising: (i) mixing PAN with an ionic liquid in which the PAN is soluble to produce a PAN composite melt in which the PAN is dissolved in the ionic liquid; (ii) melt spinning the PAN composite melt to produce the PAN fiber; and (iii) washing the PAN fiber with a solvent in which the ionic liquid is soluble to substantially remove the ionic liquid from the PAN fiber. Also described herein is a method for producing carbon fiber from the PAN fiber as produced above, the method comprising oxidatively stabilizing the PAN fiber produced in step (iii), followed by carbonizing the stabilized PAN fiber to produce the carbon fiber. The initially produced PAN fiber, stabilized PAN fiber, resulting carbon fiber, and articles made thereof are also described.

Dai, Sheng↗

Synthesis of uranium mixed anion compounds synthesized using the Boron-Chalcogen Mixture method: Ba 6 Co 6 U 0·9 1S 13·5 O 0.5 and Ba 5·47 K 0·53 Zn 6 US 13·5 O 0.5

Mixed anion compounds have exhibited interesting structures and properties that differ from compounds only incorporating a single anion in their composition. Unfortunately, difficulties in the synthetic methods used to obtain these materials has slowed the evolution of this field, prompting investigations into alternate synthetic pathways to these materials. Our recently establish Boron-Chalcogen Mixture (BCM) method, which was originally developed for the synthesis of pure actinide chalcogenides from oxides, has been adapted to achieve the partial oxide to sulfide conversion of Ba 2 MUO 6 (M = Co, Zn) which resulted in two new uranium (IV/V) oxysulfide compounds, Ba 6 Co 6 U 0·91 S 13·5 O 0.5 and Ba 5·47 K 0·53 Zn 6 US 13·5 O 0.5 These compounds crystallize in the tetragonal crystal system adopting the space group I4/mcm. Finally, their syntheses, crystal structures, and trends observed in the pursuit of these new mixed anion compounds are reported.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗

MAGNETICALLY SUSPENDED CANNED ROTOR PUMPS FOR THE INTEGRAL MOLTEN SALT REACTOR

This project developed a molten salt pump design for small modular reactors, concentrated solar, and Gen IV nuclear reactors with a magnetically levitated rotor that can operate at temperatures of up to 700 °C. This eliminates the need for rotating seals and roller element bearings which require maintenance and are prone to failure. The pump design is also more compact than existing molten salt pump designs which require long shafts to thermally isolate the electric motor. The aims of the project are to: 1) design and test the molten salt pump, 2) develop and test a high temperature position sensor needed for magnetic bearing control, and 3) develop and test high temperature coil fabrication methods for electric motor and magnetic bearing fabrication. To develop the high temperature coils, conductor materials were analyzed for oxidation, diffusion, cladding, and resistivity. Of the candidate conductor materials that met the requirements, silver was chosen. The long-term impact of radiation on silver resistivity was analyzed by developing a model of a generic molten salt fast reactor to model the conductor irradiation in worst case scenarios. The analysis showed that increased resistivity due to transmutation of silver decreases exponentially with the reactor reflector thickness. Different electrical insulation materials were tested and the final high temperature coils developed were able to withstand conductor to ground voltages up to 1800 V before insulation breakdown. Magnetic bearings require high-precision high-speed measurements of the rotor position to operate. Current commercial position sensors can only operate up to 550 °C so a novel position sensor was developed that can operate up to 800 °C. These sensors were also designed to measure the position of the metallic rotor through a thin metallic corrosion barrier that protects that coils, insulation, and magnetic cores so that the salt containment barrier does not have any penetrations. The high-temperature sensor was tested and had comparable performance to commercially available inductive position sensors. The sensor design and signal processing has led to several invention disclosures. The magnetically levitated molten salt pump design was completed and analyzed. The chloride salt test loop at Oak Ridge National Laboratory was chosen to test the pump and the pump hydraulics and power were designed for the test loop flow and pressure requirements. Classes of motor designs that do not utilize permanent magnetic were considered for the high-temperature motor. After extensive analysis of their performance, a synchronous reluctance motor was chosen for the pump. The design was refined and analyzed to optimize performance. The magnetic bearings were designed to meet the force and frequency requirements necessary to levitate the rotor and reject disturbances from rotor imbalance, motor forces, and hydraulic forces. Compliant mounts for the position sensors were designed that would not damage the ceramic sensor components and maintain sensor alignment over a wide temperature range. A thermal hydraulic analysis of the molten salt coolant flow used to cool the rotor and stator was performed to ensure that the maximum temperature in the rotor and stator will not exceed 725 °C. The corrosion barrier and casing were designed to maintain the salt fluid boundary by using compliant features to absorb large expansion mismatches due to different coefficients of thermal expansion (CTE). Finally, the salt drain and fill systems were designed along with the pump support structure, integration with the test loop, and thermal insulation and heating. Corrosion barrier fabrication experiments were performed to assess using laser cladding to apply a sub-millimeter corrosion barrier to the surface of a Fe-Co-V magnetic core material. The cladding method showed minimal mixing between materials at their interface and withstood temperature cycling without damage to the cladding. The technology commercialization is focused on the high-temperature position sensors and there has been significant interest from the nuclear industry in utilizing these sensors along with some interest from the aerospace industry. The project also led to a research collaboration with a fusion energy industrial partner to study barriers to scaling the pump design from the kW size to the MW size. This research collaboration will also study methods to create high-temperature coils that have conductor to ground breakdown voltages above 5 kV. The successful development of high-temperature electromagnetic coils and high-temperature position sensors greatly increases the temperature limits for electromagnetic devices that don’t rely on permanent magnets. This includes electric motors, magnetic bearings, linear actuators, rotary position and velocity sensing, actuated valves, and generators to name a few. This will fill a current need in molten salt reactors, concentrated solar, and fusion energy for these critical peripheral devices needed for practical reactor designs that do not currently have commercial solutions.

Hines, J Wesley↗