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At least 91 records · Page 5

Radiolytic Gas Generation and Pressure Buildup in a Closed System Containing Mo-99 Solution

This study measured radiolytic gas generation and pressure buildup in a sealed stainless-steel system containing alkaline Mo-99 solution with added sodium nitrate as a hydrogen suppressant. In each of two experiments, approximately 200 Ci of Mo-99 solution was transferred into a closed experimental vessel inside a hot cell, isolated, and monitored for pressure rise caused by gas generation during radioactive decay. After pressure buildup, headspace gas samples were collected and analyzed by mass spectrometry to determine hydrogen and oxygen concentrations. The purpose was to quantify the magnitude of pressure buildup in a closed system and to characterize the gas composition produced by radiolysis of the Mo-99 target solution under representative handling and storage conditions. The two experiments used similar total Mo-99 activity but differed in solution volume, headspace volume, and leak integrity. In the first experiment, 197.5 Ci of Mo-99 in 16.92 mL of solution was loaded into a vessel with a 31.1-mL headspace; a small leak was later identified, and the measured peak pressure of 46 psig was extrapolated to about 70 psig in the absence of leakage. The headspace gas from this experiment contained about 21.4% H2 and 63.4% O2, but the composition was influenced by preferential hydrogen loss through the leak. In the second experiment, 193 Ci of Mo-99 in 5.41 mL of solution with 0.46 g NaNO3 was loaded into a vessel with a larger 42.61 mL headspace, and no detectable leak was observed. This experiment reached a peak pressure of 38 psig, and the measured gas composition was approximately 28.2% H2 and 51.5% O2. Because the second experiment was leak-free, it is considered the more reliable indicator of the true pressure buildup and intrinsic radiolytic gas composition of the Mo-99 solution.

Chemerisov, Sergey D.↗

Ion Mobility Spectrometry Characterization of the Intermediate Hydrogen-Containing Gold Cluster Au7(PPh3)7H52+

We employ ion mobility spectrometry and density functional theory to determine the structure of Au7(PPh3)7H52+ (PPh3 = triphenylphosphine) which was recently identified by high mass resolution mass spectrometry. Experimental ion-neutral collision cross sections represent the momentum transfer between the ionic clusters and gas molecules averaged over the relative thermal velocities of the colliding pair, thereby providing structural insights. Theoretical calculations indicate the geometry of Au7(PPh3)7H52+ is similar to Au7(PPh3)7+, with three hydrogen atoms bridging two gold atoms and two hydrogen atoms forming single Au–H bonds. Collision induced dissociation products observed during IMS experiments reveal that smaller hydrogen containing clusters may be produced through fragmentation of Au7(PPh3)7H52+. Our findings indicate that hydrogen containing species like Au7(PPh3)7H52+ act as intermediates in the formation of larger phosphine ligated gold clusters. These results advance the understanding and ability to control the mechanisms of size selective cluster formation which is necessary for scalable synthesis of clusters with tailored properties. This work was supported by the U.S. Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences. M.A.H. acknowledges support from the DOE Science Undergraduate Laboratory Internship (SULI) program. H.H. acknowledges support from the DOE Office of Workforce Development for Teachers and Scientist (WDTS) under the Visiting Faculty Program (VFP). The efforts of K.A.M. and B.H.C. were supported by the Defense Threat Reduction Agency (Grant No. HDTRA1-14-1-0023). The research was performed using EMSL, a national scientific user facility sponsored by the DOE’s Office of Biological and Environmental Research and located at Pacific Northwest National Laboratory (PNNL). PNNL is operated by Battelle for DOE under Contract DE-AC05-76RL01830.

Ligare, Marshall R.↗

Design Overview of a High-Pressure Helium Flow Visualization Apparatus for Blanket Cooling Studies

Cooling of the fusion blanket first wall remains a significant challenge given the adverse conditions of heat and particle flux encountered near the plasma. Helium emerges as an attractive cooling candidate because of its chemical and neutronic inertness and separability from hydrogenic species (e.g. tritium). Because of the low thermal mass of helium, optimization of these coolant channels is warranted to provide high heat transfer performance at low pumping costs. Increasingly, computational fluid dynamics (CFD) simulations are employed to model and optimize these flow channels, and accompanying experimental data are needed to validate the predictions of these models. To provide the aforementioned experimental data, a high-pressure helium flow visualization upgrade has been designed for the Helium Flow Loop Experiment facility. This apparatus was built to American Society of Mechanical Engineers boiler and pressure vessel standards to withstand operating pressure of 4 MPa and mated to high-pressure glass windows. Seedless flow visualization is performed via high-speed background oriented schlieren (BOS), with image correlation used for time-resolved two-dimensional velocimetry at frequencies in excess of 60 kHz. Rectangular flow channel test articles are additively manufactured via laser powder bed fusion and installed into this visualization apparatus, with one-sided heating supplied by resistive heaters. In conclusion, the chosen test geometries were informed by prior CFD simulations, and the helium flow structures observed via BOS (detachment, recirculation, etc.) will be used for the validation of these accompanying models, in support of the design and optimization of blanket cooling channel configurations.

Helium flow↗

Epsilon Aurigae in an evolutionary context

Basic observational data of Epsilon Aurigae are summarized and used as the basis of a discussion of possible evolutionary states of the system. Constraints posed by the presence of a cold disk surrounding the secondary star are also outlined. Possible evolutionary models of the F0 Ia supergiant range from pre-main sequence contraction through shell hydrogen burning, core helium burning, to shell helium burning, depending on the absolute luminosity of the system, for models in which no mass transfer has taken place. Models invoking binary interaction include core and shell helium burning stars, and pre-white dwarfs, again depending on the absolute luminosity of the system. A massive shell helium burning star or a pre-white dwarf mass transfer remnant would appear the most likely of these models at present. Observational tests of these models are briefly outlined.

Webbink, R. F.↗

Recent progress in understanding the eruptions of classical novae

Dramatic progress has occurred in the last two decades in understanding the physical processes and events leading up to, and transpiring during the eruption of a classical nova. The mechanism whereby a white dwarf accreting hydrogen-rich matter from a low-mass main-sequence companion produces a nova eruption has been understood since 1970. The mass-transferring binary stellar configuration leads inexorably to thermonuclear runaways detected at distances of megaparsecs. Summarized here are the efforts of many researchers in understanding the physical processes which generate nova eruptions; the effects upon nova eruptions of different binary-system parameters (e.g., chemical composition or mass of the white dwarf, different mass accretion rates); the possible metamorphosis from dwarf to classical novae and back again; and observational diagnostics of novae, including x ray and gamma ray emission, and the characteristics and distributions of novae in globular clusters and in extragalactic systems. While the thermonuclear-runaway model remains the successful cornerstone of nova simulation, it is now clear that a wide variety of physical processes, and three-dimensional hydrodynamic simulations, will be needed to explain the rich spectrum of behavior observed in erupting novae.

Shara, Michael M.↗

Assessment of Gaseous Helium Cooling in a Superconducting Coil Test Rig

An experimental rig was designed and constructed at the NASA Glenn Research Center to measure the alternating current (AC) losses of round, multifilament, superconducting (SC), magnesium diboride (MgB2) wire in the temperature range from 20 to 30 K. The rig resembles a permanent magnet (PM) motor with the stator windings omitted. Experiment packs containing the superconductor samples will be placed in the annular space between the rotor and the stator back iron. The original plan was to measure the AC losses by calorimetry using nonboiling liquid hydrogen as the cooling fluid. The present plan is to use helium gas (GHe) under a few bar pressure instead. This report summarizes the calculations that indicate that reasonable results can be obtained, even though the mass density of the GHe will be only a fraction of that of liquid hydrogen. It is necessary to show that the heat transfer coefficient from SC wire to GHe can be high enough, that the temperature rise of the He between the experiment inlet and outlet can be small enough, and that sufficient He flow can be driven by a commercially available He fan. Both straight wire samples to validate loss models and coils to simulate motor stator coils can be tested in the rig. The lowest superconductor temperature that is feasible to reach in the rig is estimated. The temperature range available for samples will be wider with the gaseous He system than it would have been with liquid hydrogen.

supeconductors↗

Validation of a Two-Phase CFD Model for Predicting Propellant Tank Pressurization and Pressure Collapse in The Ground-Based K-Site Hydrogen Slosh Experiment

A two-phase CFD model for tank pressurization and following sloshing in a cryogenic storage tank partially filled with liquid hydrogen is presented using the Volume-Of-Fluid approach for representing the phase boundary and the associated interfacial heat, mass and momentum transfer between the liquid and the vapor regions. The CFD model was validated against pressurization and sloshing data for a 62 cubic foot tank provided by Moran et al. Cases with different sloshing amplitudes and frequencies are studied. The results of modeling tank pressurization are presented first followed by the results of sloshing cases. Predicted tank pressures are compared with the experimental data.

Computational Fluid Dynamics↗

Validation of a Two-Phase CFD Model for Predicting Propellant Tank Pressurization and Pressure Collapse in the Ground-Based K-Site Hydrogen Slosh Experiment

A two-phase CFD model for tank pressurization and following sloshing in a cryogenic storage tank partially filled with liquid hydrogen is presented using the Volume-Of-Fluid approach for representing the phase boundary and the associated interfacial heat, mass and momentum transfer between the liquid and the vapor regions. The CFD model was validated against pressurization and sloshing data for a 62 cubic foot tank provided by Moran et al. Cases with different sloshing amplitudes and frequencies are studied. The results of modeling tank pressurization are presented first followed by the results of sloshing cases. Predicted tank pressures are compared with the experimental data.

Computational Fluid Dynamics↗

Influence of Non-Equilibrium Conditions on Liquid Hydrogen Storage Tank Behavior [Slides]

Understanding liquid hydrogen tank fluid dynamics is key for modeling liquid hydrogen systems. The tank is the source for nearly all liquid hydrogen systems. Accurate flow modeling out of the tank is needed to predict flows through downstream components. Tank contains liquid and gas that may not be at equilibrium. Questions to be addressed are: Does heat and mass transfer between liquid and vapor affect the flow rate? Is boiling an important consideration? For what conditions is a pressure relief valve (PRV) sufficient to relieve pressure and when is the burst disc needed?

08 HYDROGEN↗

Predicting the structural basis of targeted protein degradation by integrating molecular dynamics simulations with structural mass spectrometry

Targeted protein degradation (TPD) is a promising approach in drug discovery for degrading proteins implicated in diseases. A key step in this process is the formation of a ternary complex where a heterobifunctional molecule induces proximity of an E3 ligase to a protein of interest (POI), thus facilitating ubiquitin transfer to the POI. In this work, we characterize 3 steps in the TPD process. (1) We simulate the ternary complex formation of SMARCA2 bromodomain and VHL E3 ligase by combining hydrogen-deuterium exchange mass spectrometry with weighted ensemble molecular dynamics (MD). (2) We characterize the conformational heterogeneity of the ternary complex using Hamiltonian replica exchange simulations and small-angle X-ray scattering. (3) We assess the ubiquitination of the POI in the context of the full Cullin-RING Ligase, confirming experimental ubiquitinomics results. Differences in degradation efficiency can be explained by the proximity of lysine residues on the POI relative to ubiquitin.

59 BASIC BIOLOGICAL SCIENCES↗

A Multi-Dimensional Heat Transfer Model of a Tie-Tube and Hexagonal Fuel Element for Nuclear Thermal Propulsion

The Space Capable Cryogenic Thermal Engine (SCCTE) effort considers a nuclear thermal rocket design based around a Low-Enriched Uranium (LEU) design fission reactor. The reactor core is comprised of bundled hexagonal fuel elements that directly heat hydrogen for expansion in a thrust chamber and hexagonal tie-tubes that house zirconium hydride moderator mass for the purpose of thermalizing fast neutrons resulting from fission events. Created 3D steady state Hex fuel rod model with 1D flow channels. Hand Calculation were used to set up initial conditions for fluid flow. The Hex Fuel rod uses 1D flow paths to model the channels using empirical correlations for heat transfer in a pipe. Created a 2-D axisymmetric transient to steady state model using the CFD turbulent flow and Heat Transfer module in COMSOL. This model was developed to find and understand the hydrogen flow that might effect the thermal gradients axially and at the end of the tie tube where the flow turns and enters an annulus. The Hex fuel rod and Tie tube models were made based on requirements given to us by CSNR and the SCCTE team. The models helped simplify and understand the physics and assumptions. Using pipe correlations reduced the complexity of the 3-D fuel rod model and is numerically more stable and computationally more time-efficient compared to the CFD approach. The 2-D axisymmetric tie tube model can be used as a reference "Virtual test model" for comparing and improving 3-D Models.

Gomez, C. F.↗

Siloxyaluminate and Siloxygallate Complexes as Models for Framework and Partially Hydrolyzed Framework Sites in Zeolites and Zeotypes.

Anionic molecular models for nonhydrolyzed and partially hydrolyzed aluminum and gallium framework sites on silica, M[OSi(OtBu) 3 ] 4 - and HOM[OSi(OtBu) 3 ] 3 - (where M=Al or Ga), were synthesized from anionic chlorides Li{M[OSi(OtBu) 3 ] 3 Cl} in salt metathesis reactions. Sequestration of lithium cations with [12]crown-4 afforded charge-separated ion pairs composed of monomeric anions M[OSi(OtBu) 3 ] 4 - with outer-sphere [([12]crown-4) 2 Li] + cations, and hydroxides {HOM[OSi(OtBu) 3 ] 3 } with pendant [([12]crown-4)Li] + cations. These molecular models were characterized by single-crystal X-ray diffraction, vibrational spectroscopy, mass spectrometry and NMR spectroscopy. Upon treatment of monomeric [([12]crown-4)Li]{HOM[OSi(OtBu) 3 ] 3 } complexes with benzyl alcohol, benzyloxide complexes were formed, modeling a possible pathway for the formation of active sites for Meerwin-Ponndorf-Verley (MPV) transfer hydrogenations with Al/Ga-doped silica catalysts.

Dombrowski, James P↗

3D Radiative Transfer in Eta Carinae: Application of the SimpleX Algorithm to 3D SPH Simulations of Binary Colliding Winds

Eta Carinae is an ideal astrophysical laboratory for studying massive binary interactions and evolution, and stellar wind-wind collisions. Recent three-dimensional (3D) simulations set the stage for understanding the highly complex 3D flows in eta Car. Observations of different broad high- and low-ionization forbidden emission lines provide an excellent tool to constrain the orientation of the system, the primary's mass-loss rate, and the ionizing flux of the hot secondary. In this work we present the first steps towards generating synthetic observations to compare with available and future HST/STIS data. We present initial results from full 3D radiative transfer simulations of the interacting winds in eta Car.We use the SimpleX algorithm to post-process the output from 3D SPH simulations and obtain the ionization fractions of hydrogen and helium assuming three different mass-loss rates for the primary star. The resultant ionization maps of both species constrain the regions where the observed forbidden emission lines can form. Including collisional ionization is necessary to achieve a better description of the ionization states, especially in the areas shielded from the secondary's radiation. We find that reducing the primary's mass-loss rate increases the volume of ionized gas, creating larger areas where the forbidden emission lines can form.We conclude that post processing 3D SPH data with SimpleX is a viable tool to create ionization maps for eta Car.

Eta Carinae↗

A hydride model for solid and liquid cerium ejecta particles

Cerium ejecta particles form after a shock wave impacts a cerium plate with a rough surface or prescribed surface perturbation. When these particles are ejected into hydrogen or deuterium gas the material reacts exothermically and raises the temperature of the particle. Two models are developed to capture the heat and mass transfer that occurs during this process. One model assumes that for larger solid ejecta particles, the loss of mass is negligible while for smaller liquid ejecta particles, the loss of mass during reaction is accounted for. The loss of mass is assumed to occur from the hydride layer being extremely brittle and the fact that it will be relatively easy for the hydride material on the outside of the particle to go into tension, crack and flake off. The model is tested by performing simulations similar to the original experiments that motivated the development of these models and comparing the particle temperatures. While the model is able to capture some general features of the flowfield, inaccuracies clearly exist that must be addressed and the results underscore the need for more isolated experiments where fewer assumptions and physical processes are present simultaneously.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

The Prediction of Nozzle Performance and Heat Transfer in Hydrogen/Oxygen Rocket Engines with Transpiration Cooling, Film Cooling, and High Area Ratios

An advanced engineering computational model has been developed to aid in the analysis of chemical rocket engines. The complete multispecies, chemically reacting and diffusing Navier-Stokes equations are modelled, including the Soret thermal diffusion and Dufour energy transfer terms. Demonstration cases are presented for a 1030:1 area ratio nozzle, a 25 lbf film-cooled nozzle, and a transpiration-cooled plug-and-spool rocket engine. The results indicate that the thrust coefficient predictions of the 1030:1 nozzle and the film-cooled nozzle are within 0.2 to 0.5 percent, respectively, of experimental measurements. Further, the model's predictions agree very well with the heat transfer measurements made in all of the nozzle test cases. It is demonstrated that thermal diffusion has a significant effect on the predicted mass fraction of hydrogen along the wall of the nozzle and was shown to represent a significant fraction of the diffusion fluxes occurring in the transpiration-cooled rocket engine.

Kacynski, Kenneth J.↗

Three-Dimensional Magnetohydrodynamic Modeling of the Solar Wind Including Pickup Protons and Turbulence Transport

To study the effects of interstellar pickup protons and turbulence on the structure and dynamics of the solar wind, we have developed a fully three-dimensional magnetohydrodynamic solar wind model that treats interstellar pickup protons as a separate fluid and incorporates the transport of turbulence and turbulent heating. The governing system of equations combines the mean-field equations for the solar wind plasma, magnetic field, and pickup protons and the turbulence transport equations for the turbulent energy, normalized cross-helicity, and correlation length. The model equations account for photoionization of interstellar hydrogen atoms and their charge exchange with solar wind protons, energy transfer from pickup protons to solar wind protons, and plasma heating by turbulent dissipation. Separate mass and energy equations are used for the solar wind and pickup protons, though a single momentum equation is employed under the assumption that the pickup protons are comoving with the solar wind protons.We compute the global structure of the solar wind plasma, magnetic field, and turbulence in the region from 0.3 to 100 AU for a source magnetic dipole on the Sun tilted by 0 deg - .90 deg and compare our results with Voyager 2 observations. The results computed with and without pickup protons are superposed to evaluate quantitatively the deceleration and heating effects of pickup protons, the overall compression of the magnetic field in the outer heliosphere caused by deceleration, and the weakening of corotating interaction regions by the thermal pressure of pickup protons.

Usmanov, Arcadi V.↗

Pressurization of a Flightweight, Liquid Hydrogen Tank: Evaporation & Condensation at a Liquid/Vapor Interface

This paper presents an analysis and simulation of evaporation and condensation at a motionless liquid/vapor interface. A 1-D model equation, emphasizing heat and mass transfer at the interface, is solved in two ways, and incorporated into a subgrid interface model within a CFD simulation. Simulation predictions are compared with experimental data from the CPST Engineering Design Unit tank, a cryogenic fluid management test tank in 1-g. The numerical challenge here is the physics of the liquid/vapor interface; pressurizing the ullage heats it by several degrees, and sets up an interfacial temperature gradient that transfers heat to the liquid phase-the rate limiting step of condensation is heat conducted through the liquid and vapor. This physics occurs in thin thermal layers O(1 mm) on either side of the interface which is resolved by the subgrid interface model. An accommodation coefficient of 1.0 is used in the simulations which is consistent with theory and measurements. This model is predictive of evaporation/condensation rates, that is, there is no parameter tuning.

Stewart, Mark E. M.↗

Size-dependent femtosecond proton transfer in protonated methanol clusters

Methanol clusters (CH 3 OH) n are prototypical hydrogen-bonded systems that bridge isolated molecules and bulk liquid methanol. Strong-field ionization of these clusters can trigger ultrafast charge migration, proton transfer, and isomerization; however, the onset timescales of these pathways remain largely unexplored despite extensive steady-state mass-spectrometric evidence for protonation and chemical rearrangement. Here we use femtosecond time-resolved strong-field ionization and disruptive probing to directly track the early-time dynamics of methanol clusters. Transient mass spectra yield size-dependent timescales for the formation of protonated clusters H + (CH 3 OH) n (n = 1–3) and an associated CHO˙ + radical cation. We find that both proton-transfer and subsequent stabilization become markedly faster with increasing cluster size. These measurements establish methanol clusters as a complementary benchmark to water for understanding ionization-initiated proton motion and chemical reorganization in hydrogen-bonded liquids.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗