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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 919 records · Page 51
All sourcesNASA NTRSDOE OSTI
DOE OSTI2012

Preparation, Characterization, and Catalytic Properties of Tungsten Trioxide Cyclic Trimers on FeO(111)/Pt(111)

The structure and catalytic activity of tungsten oxide clusters formed via sublimation of monodispersed cyclic (WO{sub 3}){sub 3} onto FeO(111)/Pt(111) surface has been studied by a combination of scanning tunneling microscopy (STM), X-ray photoemission spectroscopy (XPS), infrared reflection-absorption spectroscopy (IRAS), temperature programmed desorption (TPD) and density function theory (DFT). After the (WO{sub 3}){sub 3} sublimation, STM images reveal new features composed of three bright maxima arranged in triangular configurations with the distances of {approx}10 {angstrom}. These distances are significantly larger compared to the size of (WO{sub 3}){sub 3} indicating that the clusters dissociated. This conclusion is corroborated by DFT calculations showing that the cluster dissociation into the surface-bound WO{sub 3} monomers is endothermic and kinetically feasible at 300 K. The dissociation is accompanied by significant FeO(111) rearrangements with the Fe ions being pulled on top of the surface and bonded to the WO{sub 3} fragments. Both surface spectroscopies (XPS and IRAS) and calculations indicate that the W ions in the WO{sub 3} monomers remain in (6+) oxidation state and possess terminal W=O groups. Our TPD studies show that this system do not efficiently catalyze alcohol dehydration. This inactivity is explained based on the reaction mechanism calculated by DFT.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Effects of stratification on overshooting and waves atop the convective core of M ⊙ main-sequence stars

As a massive star evolves along the main sequence, its core contracts, leaving behind a stable stratification in helium. We simulate two-dimensional convection in the core at three different stages of evolution of a $5\,\mathrm{ M}_{\odot }$ star, with three different stratifications in helium atop the core. We study the propagation of internal gravity waves in the stably stratified envelope, along with the overshooting length of convective plumes above the convective boundary. We find that the stratification in helium in evolved stars hinders radial motions and effectively shields the radiative envelope against plume penetration. This prevents convective overshooting from being an efficient mixing process in the radiative envelope. In addition, internal gravity waves are less excited in evolved models compared to the zero-age-main-sequence model, and are also more damped in the stratified region above the core. As a result, the wave power is several orders of magnitude lower in mid- and terminal-main-sequence models compared to zero-age-main-sequence stars.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Low temperature (550-700 K) oxidation pathways of cyclic ketones: Dominance of HO 2 -elimination channels yielding conjugated cyclic coproducts

The low-temperature oxidation of three cyclic ketones, cyclopentanone (CPO; C 5 H 8 O), cyclohexanone (CHO; C 6 H 10 O), and 2-methyl-cyclopentanone (2-Me-CPO; CH 3 –C 5 H7 O), is studied between 550 and 700 K and at 4 or 8 Torr total pressure. Initial fuel radicals R are formedvia fast H-abstraction from the ketones by laser-photolytically generated chlorine atoms. Intermediates and products from the subsequent reactions of these radicals in the presence of excess O 2 are probed with time and isomeric resolution using multiplexed photoionization mass spectrometry with tunable synchrotron ionizing radiation. For CPO and CHO the dominant product channel in the R + O 2 reactions is chain-terminating HO 2 -elimination yielding the conjugated cyclic coproducts 2-cyclopentenone and 2-cyclohexenone, respectively. Results on oxidation of 2-Me-CPO also show a dominant contribution from HO 2 -elimination. Moreover, the photoionization spectrum of the co-product suggests formation of 2-methyl-2-cyclopentenone and/or 2-cyclohexenone, resulting from a rapid Dowd–Beckwith rearrangement, preceding addition to O 2 , of the initial (2-oxocyclopentyl)methyl radical to 3-oxocyclohexyl. Cyclic ethers, markers for hydroperoxyalkyl radicals (QOOH), key intermediates in chain-propagating and chain-branching low-temperature combustion pathways, are only minor products. The interpretation of the experimental results is supported by stationary point calculations on the potential energy surfaces of the associated R + O 2 reactions at the CBS-QB3 level. Furthermore, the calculations indicate that HO 2 -elimination channels are energetically favored and product formation via QOOH is disfavored. Lastly, the prominence of chain-terminating pathways linked with HO 2 formation in low-temperature oxidation of cyclic ketones suggests little low-temperature reactivity of these species as fuels in internal combustion engines.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Cohesion energetics of carbon allotropes: Quantum Monte Carlo study

We have performed quantum Monte Carlo calculations to study the cohesion energetics of carbon allotropes, including sp{sup 3}-bonded diamond, sp{sup 2}-bonded graphene, sp–sp{sup 2} hybridized graphynes, and sp-bonded carbyne. The computed cohesive energies of diamond and graphene are found to be in excellent agreement with the corresponding values determined experimentally for diamond and graphite, respectively, when the zero-point energies, along with the interlayer binding in the case of graphite, are included. We have also found that the cohesive energy of graphyne decreases systematically as the ratio of sp-bonded carbon atoms increases. The cohesive energy of γ-graphyne, the most energetically stable graphyne, turns out to be 6.766(6) eV/atom, which is smaller than that of graphene by 0.698(12) eV/atom. Experimental difficulty in synthesizing graphynes could be explained by their significantly smaller cohesive energies. Finally, we conclude that the cohesive energy of a newly proposed graphyne can be accurately estimated with the carbon–carbon bond energies determined from the cohesive energies of graphene and three different graphynes considered here.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Stochastic journeys of cell progenies through compartments and the role of self-renewal, symmetric and asymmetric division

Abstract Division and differentiation events by which cell populations with specific functions are generated often take place as part of a developmental programme, which can be represented by a sequence of compartments. A compartment is the set of cells with common characteristics; sharing, for instance, a spatial location or a phenotype. Differentiation events are transitions from one compartment to the next. Cells may also die or divide. We consider three different types of division events: (i) where both daughter cells inherit the mother’s phenotype (self-renewal), (ii) where only one of the daughters changes phenotype (asymmetric division), and (iii) where both daughters change phenotype (symmetric division). The self-renewal probability in each compartment determines whether the progeny of a single cell, moving through the sequence of compartments, is finite or grows without bound. We analyse the progeny stochastic dynamics with probability generating functions. In the case of self-renewal, by following one of the daughters after any division event, we may construct lifelines containing only one cell at any time. We analyse the number of divisions along such lines, and the compartment where lines terminate with a death event. Analysis and numerical simulations are applied to a five-compartment model of the gradual differentiation of hematopoietic stem cells and to a model of thymocyte development: from pre-double positive to single positive (SP) cells with a bifurcation to either SP4 or SP8 in the last compartment of the sequence.

Science & Technology - Other Topics↗
DOE OSTI2013

HELIOSPHERIC STRUCTURE: THE BOW WAVE AND THE HYDROGEN WALL

Recent IBEX observations indicate that the local interstellar medium (LISM) flow speed is less than previously thought (23.2 km s{sup -1} rather than 26 km s{sup -1}). Reasonable LISM plasma parameters indicate that the LISM flow may be either marginally super-fast magnetosonic or sub-fast magnetosonic. This raises two challenging questions: (1) Can a LISM model that is barely super-fast or sub-fast magnetosonic account for Ly{alpha} observations that rely critically on the additional absorption provided by the hydrogen wall (H-wall)? and (2) If the LISM flow is weakly super-fast magnetosonic, does the transition assume the form of a traditional shock or does neutral hydrogen (H) mediate shock dissipation and hence structure through charge exchange? Both questions are addressed using three three-dimensional self-consistently coupled magnetohydrodynamic plasma-kinetic H models with different LISM magnetic field strengths (2, 3, and 4 {mu}G) as well as plasma and neutral H number densities. The 2 and 3 {mu}G models are fast magnetosonic far upwind of the heliopause whereas the 4 {mu}G model is fully subsonic. The 2 {mu}G model admits a broad ({approx}50-75 AU) bow-shock-like structure. The 3 {mu}G model has a smooth super-fast-sub-fast magnetosonic transition that resembles a very broad, {approx}200 AU thick, bow wave. A theoretical analysis shows that the transition from a super-fast to a sub-fast magnetosonic downstream state is due to the charge exchange of fast neutral H and hot neutral H created in the supersonic solar wind and hot inner heliosheath, respectively. For both the 2 {mu}G and the 3 {mu}G models, the super-fast magnetosonic LISM flow passes through a critical point located where the fast magnetosonic Mach number M = 1 and Q{sub e} = {gamma}/({gamma} - 1)UQ{sub m} , where Q{sub e} and Q{sub m} are the plasma energy and momentum source terms due to charge exchange, U is the LISM flow speed, and {gamma} is the plasma adiabatic index. Because the Mach number is only barely super-fast magnetosonic in the 3 {mu}G case, the hot and fast neutral H can completely mediate the transition and impose a charge exchange length scale on the structure, making the solar-wind-LISM interaction effectively bow-shock-free. The charge exchange of fast and hot heliospheric neutral H therefore provides a primary dissipation mechanism at the weak heliospheric bow shock, in some cases effectively creating a one-shock heliosphere (i.e., a heliospheric termination shock only). Both super-fast magnetosonic models produce a sizeable H-wall. We find that (1) a sub-fast magnetosonic LISM flow cannot model the observed Ly{alpha} absorption profiles along the four sightlines considered ({alpha} Cen, 36 Oph, DK UMa, and {chi}{sup 1} Ori-upwind, sidewind, and downwind respectively); (2) both the super-fast magnetosonic models can account for the Ly{alpha} observations, with possibly the bow-shock-free 3 {mu}G model being slightly favored. Subject to further modeling and comparison against further lines of sight, we conclude with the tantalizing possibility that IBEX may have discovered a class of interstellar shocks mediated by neutral H.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Numerical study of transition to supersonic flows in the edge plasma

The plasma scrape-off layer (SOL) in a tokamak is characterized by ion flow down a long narrow flux tube terminating on a solid surface. The ion flow velocity along a magnetic field line can be equal to or greater than sonic at the entrance of a Debye sheath or upstream in the presheath. This paper presents a numerical study of the transition between subsonic and supersonics flows. A quasineutral one-dimensional (1D) fluid code has been used for modeling of plasma transport in the SOL along magnetic field lines, both in steady state and under transient conditions. The model uses coupled equations for continuity, momentum, and energy balance with ionization, radiation, charge exchange, and recombination processes. The recycled neutrals are described in the diffusion approximation. Standard Bohm sheath criterion is used as boundary conditions at the material surface. Three conditions conducive for the generation of supersonic flows in SOL plasmas have been explored. It is found that in steady state high (attached) and low (detached) divertor temperatures cases, the role of particle, momentum, and energy loss is critical. For attached case, the appearance of shock waves in the divertor region if the incoming plasma flow is supersonic and its effect on impurity retention is presented. In the third case, plasma expansion along the magnetic field can yield time-dependent supersonic solutions in the quasineutral rarefaction wave. Such situations can arise in the parallel transport of intermittent structures such as blobs and edge localized mode filaments along field lines.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

Breakaway oxidation of ZIRLO and optimized ZIRLO cladding per 10CFR50.46c criteria

The United States Nuclear Regulatory Commission (NRC) in 10CFR50.46c proposed changes to the loss of coolant accident (LOCA) criteria for LWR licensees including a new requirement to test cladding materials for breakaway oxidation. Cladding materials must be shown to resist breakaway oxidation long enough for the LOCA transient to be terminated. The onset of breakaway oxidation is characterized by a rapidly increasing rate of oxidation and the absorption of hydrogen resulting in a loss of cladding integrity. The proposed rule changes effectively require some manner of periodic and on-going testing to monitor the population of cladding for breakaway resistance. More than 200 lots of production cladding material have been tested in accordance with the draft regulatory guidelines. Testing has been conducted in a steam environment at the critical temperature for breakaway oxidation for durations that exceed the analytical endurance limit required to comply with the breakaway oxidation test criteria. The alloys that have been tested include both ZIRLO cladding and Optimized ZIRLO cladding. Breakaway oxidation testing consisted of three basic steps: preparation of test specimens, high temperature steam oxidation and post-test specimen evaluation. The results show there is a high probability that all ZIRLO and Optimized ZIRLO lots will pass production certification testing. Variations in response to breakaway oxidation testing were observed only in testing that ran well beyond the maximum LOCA duration of 2000 seconds. No indications of early breakaway oxidation were observed in the testing of production material that has been completed thus far. This provides confidence that a sampling approach to breakaway oxidation testing and monitoring remains a sound approach.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2010

Crystal structures of the apo and ATP bound Mycobacterium tuberculosis nitrogen regulatory PII protein

PII constitutes a family of signal transduction proteins that act as nitrogen sensors in microorganisms and plants. Mycobacterium tuberculosis (Mtb) has a single homologue of PII whose precise role has as yet not been explored. We have solved the crystal structures of the Mtb PII protein in its apo and ATP bound forms to 1.4 and 2.4 {angstrom} resolutions, respectively. The protein forms a trimeric assembly in the crystal lattice and folds similarly to the other PII family proteins. The Mtb PII:ATP binary complex structure reveals three ATP molecules per trimer, each bound between the base of the T-loop of one subunit and the C-loop of the neighboring subunit. In contrast to the apo structure, at least one subunit of the binary complex structure contains a completely ordered T-loop indicating that ATP binding plays a role in orienting this loop region towards target proteins like the ammonium transporter, AmtB. Arg38 of the T-loop makes direct contact with the {gamma}-phosphate of the ATP molecule replacing the Mg{sup 2+} position seen in the Methanococcus jannaschii GlnK1 structure. The C-loop of a neighboring subunit encloses the other side of the ATP molecule, placing the GlnK specific C-terminal 3{sub 10} helix in the vicinity. Homology modeling studies with the E. coli GlnK:AmtB complex reveal that Mtb PII could form a complex similar to the complex in E. coli. The structural conservation and operon organization suggests that the Mtb PII gene encodes for a GlnK protein and might play a key role in the nitrogen regulatory pathway.

36 MATERIALS SCIENCE↗
DOE OSTI2012

HPC Usage Behavior Analysis and Performance Estimation with Machine Learning Techniques

Most researchers with little high performance computing (HPC) experience have difficulties productively using the supercomputing resources. To address this issue, we investigated usage behaviors of the world s fastest academic Kraken supercomputer, and built a knowledge-based recommendation system to improve user productivity. Six clustering techniques, along with three cluster validation measures, were implemented to investigate the underlying patterns of usage behaviors. Besides manually defining a category for very large job submissions, six behavior categories were identified, which cleanly separated the data intensive jobs and computational intensive jobs. Then, job statistics of each behavior category were used to develop a knowledge-based recommendation system that can provide users with instructions about choosing appropriate software packages, setting job parameter values, and estimating job queuing time and runtime. Experiments were conducted to evaluate the performance of the proposed recommendation system, which included 127 job submissions by users from different research fields. Great feedback indicated the usefulness of the provided information. The average runtime estimation accuracy of 64.2%, with 28.9% job termination rate, was achieved in the experiments, which almost doubled the average accuracy in the Kraken dataset.

Zhang, Hao↗
DOE OSTI2017

Testing invisible momentum ansatze in missing energy events at the LHC

We consider SUSY-like events with two decay chains, each terminating in an invisible particle, whose true energy and momentum are not measured in the detector. Nevertheless, a useful educated guess about the invisible momenta can still be obtained by optimizing a suitable invariant mass function. We review and contrast several proposals in the literature for such ansatze: four versions of the M T 2 -assisted on-shell reconstruction (MAOS), as well as several variants of the on-shell constrained M 2 variables. We compare the performance of these methods with regards to the mass determination of a new particle resonance along the decay chain from the peak of the reconstructed invariant mass distribution. For concreteness, we consider the event topology of dilepton tt¯ events and study each of the three possible subsystems, in both a tt¯ and a SUSY example. We find that the M 2 variables generally provide sharper peaks and therefore better ansatze for the invisible momenta. We show that the performance can be further improved by preselecting events near the kinematic endpoint of the corresponding variable from which the momentum ansatz originates.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2015

A Uranium Bioremediation Reactive Transport Benchmark

A reactive transport benchmark problem set has been developed based on in situ uranium bio-immobilization experiments that have been performed at a former uranium mill tailings site in Rifle, Colorado, USA. Acetate-amended groundwater stimulates indigenous microorganisms to catalyze the reduction of U(VI) to a sparingly soluble U(IV) mineral. The interplay between the flow, acetate loading periods and rates, microbially-mediated and geochemical reactions leads to dynamic behavior in metal- and sulfate-reducing bacteria, pH, alkalinity, and reactive mineral surfaces. The benchmark is based on an 8.5 m long one-dimensional model domain with constant saturated flow and uniform porosity. The 159-day simulation introduces acetate and bromide through the upgradient boundary in 14-day and 85-day pulses separated by a 10 day interruption. Acetate loading is tripled during the second pulse, which is followed by a 50 day recovery period. Terminal electron accepting processes for goethite, phyllosilicate Fe(III), U(VI), and sulfate are modeled using Monod-type rate laws. Major ion geochemistry modeled includes mineral reactions, as well as aqueous and surface complexation reactions for UO2++, Fe++, and H+. In addition to the dynamics imparted by the transport of the acetate pulses, U(VI) behavior involves the interplay between bioreduction, which is dependent on acetate availability, and speciation-controlled surface complexation, which is dependent on pH, alkalinity and available surface complexation sites. The general difficulty of this benchmark is the large number of reactions (74), multiple rate law formulations, a multisite uranium surface complexation model, and the strong interdependency and sensitivity of the reaction processes. Results are presented for three simulators: HYDROGEOCHEM, PHT3D, and PHREEQC.

bioremediation↗
DOE OSTI2021

An experimental and kinetic modeling study of NO x sensitization on methane autoignition and oxidation

An experimental and kinetic modeling study of the influence of NO x (i.e. NO 2 , NO and N 2 O) addition on the ignition behavior of methane/‘air’ mixtures is performed. Ignition delay time measurements are taken in a rapid compression machine (RCM) and in a shock tube (ST) at temperatures and pressures ranging from 900–1500 K and 1.5–3.0 MPa, respectively for equivalence ratios of 0.5–2.0 in ‘air’. The conditions chosen are relevant to spark ignition and homogeneous charge compression ignition engine operating conditions where exhaust gas recirculation can potentially add NO x to the premixed charge. The RCM measurements show that the addition of 200 ppm NO 2 to the stoichiometric CH 4 /oxidizer mixture results in a factor of three increase in reactivity compared to the baseline case without NOx for temperatures in the range 600–1000 K. However, adding up to 1000 ppm N 2 O does not show any appreciable effect on the measurements. The promoting effect of NO 2 was found to increase with temperature in the range 950–1150 K, while the sensitization effect decreases at higher pressures. The experimental results measured are simulated using NUIGMech1.2 comprising an updated NO x sub-chemistry in this work. A kinetic analysis indicates that the competition between the reactions ĊH 3 + NO 2 ↔ CH 3 Ȯ + NO and ĊH 3 + NO 2 (+M) ↔ CH 3 NO 2 (+M), the former being a propagation reaction and the latter being a termination reaction governs NO x sensitization on CH 4 ignition. Recent calculations by Matsugi and Shiina (A. Matsugi, H. Shiina, J. Phys. Chem. A. 121 (2017) 4218–4224) for the nitromethane formation reaction CH 3 + NO 2 (+M) ↔ CH 3 NO 2 (+M), together with the recently calculated rate constants for HONO/HNO 2 reactions significantly improve ignition delay time predictions in the temperature range 600–1000 K. Furthermore, the experiments with NO addition reveal a non-monotonous sensitization impact on CH 4 ignition at lower temperatures with NO initially acting as an inhibitor at low NO concentrations and then as a promoter as NO concentrations increase in the mixture. This non-monotonous trend is attributed to the role of the chain-termination reaction ĊH 3 + NO 2 (+M) ↔ CH 3 NO 2 (+M) and the impact of NO on the transition to the chain-branching steps CH 2 O + HȮ 2 ↔ HĊO + H 2 O 2 , H 2 O 2 (+M) ↔ ȮH + ȮH (+M), HĊO ↔ CO + Ḣ followed by CO + O 2 ↔ CO 2 + Ö and Ḣ + O 2 ↔ Ö + ȮH. NUIGMech1.2 is systematically validated against the new ignition delay measurements taken here together with species measurements and high temperature ignition delay time data available in the literature for CH 4 /oxidizer mixtures diluted with NO 2 /N 2 O/NO and is observed to accurately capture the sensitization trends.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Predictive design of intrinsic half-metallicity in zigzag tungsten dichalcogenide nanoribbons

Realization of half-metallicity with a sizable minority-spin gap and ferromagnetic ordering has been a central research emphasis in the development of next-generation spintronic devices. To date, only three-dimensional half-metals have been achieved experimentally, while their counterparts based on two-dimensional (2D) materials remain to be materialized despite extensive efforts based on various predictive designs. This standing challenge is largely due to stringent requirements to establish ferromagnetic order in low-dimensional systems. In this work, we use first-principles approaches to show that atomically thin zigzag tungsten dichalcogenide WX 2 (X = S, Se) nanoribbons preserving the stoichiometry of W : X = 1 : 2 stand as highly appealing intrinsic half-metallic systems, without invoking the prevailing approaches of applying an external electric field, chemical modification, or carrier doping. The readily accessible half-metallicity is attributed to distinctly different edge reconstructions, insulating along the X-terminated edges and metallic along the self-passivated W-terminated edges; the latter are further characterized by a robust spin-polarized electron transmission channel. These findings are expected to provide indispensable elemental building blocks for spintronic applications purely based on 2D materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Flame dynamics and kinetic coupling of ammonia and dimethyl-ether in non-premixed cool and warm flames at elevated pressure

Developing advanced low-temperature combustion engines with ammonia-biofuel blends requires a comprehensive understanding of low-temperature flame dynamics and kinetic interactions between ammonia and oxygenated fuels at elevated pressures. This work aims to study the dynamics and kinetics of non-premixed Dimethyl Ether (DME)/Ammonia (NH 3 ) cool and warm flames, and their reignition to hot flames. A counterflow burner is employed to establish DME/NH 3 cool/warm flames at pressures up to 5 atm. The extinction limits of cool flame and the reignition limits of warm flame to hot flame are measured by varying NH 3 concentrations and compared to simulations to quantitatively examine the effects on DME/NH 3 flames. It is found that NH 3 inhibits low-temperature DME oxidation and results in lower cool flame extinction limits. Warm flames in the presence of NH 3 are observed for the first time, revealing a non-monotonic effect of NH 3 addition: a small amount of NH 3 presence enhances warm flame chemistry and promotes reignition to hot flames, while a high NH 3 concentration weakens the warm flame. This trend is further explained by 0-D PSR kinetic simulations and 1-D S-curve flame dynamic calculations. Three flame transition regimes between cool flames (CF), warm flames (WF), and hot flames (HF) by different levels of NH 3 additions at a specific strain rate are identified, namely WFHF reignition, WF-CF transition, and WF extinction. Reaction sensitivity analyses of OH at low temperatures show that NH3 inhibits DME oxidation through OH consumption via H-abstraction and the kinetic couplings of RO 2 /NH 2 , RO 2 /NO x , R/NO x , and O 2 QOOH/NO x further suppress the low-temperature branching. At intermediate-temperatures, NH 2 /NO x /HO 2 coupling promotes warm flames via the pathway NH 2 → H 2 NO → HNO → NO by converting O 2 → HO 2 → OH. At even higher NH₃ concentrations, radical termination reactions of NH 2 + NO/NO 2 and excessive OH consumption via H-abstraction inhibit the flame. The insights into the kinetic coupling between NH 3 and low-temperature chemistry at elevated pressure and its impact on the dynamics of cool-warm-hot flame transitions will contribute to advancing combustion technologies with reduced emissions and improved energy-efficiency.

42 ENGINEERING↗
DOE OSTI2016

Simulation Model of Microsphere Distribution for Selective Internal Radiation Therapy Agrees With Observations

Purpose: To perform a detailed analysis of microsphere distribution in biopsy material from a patient treated with {sup 90}Y-labeled resin spheres and characterize microsphere distribution in the hepatic artery tree, and to construct a novel dichotomous bifurcation model for microsphere deposits and evaluate its accuracy in simulating the observed microsphere deposits. Methods and Materials: Our virtual model consisted of arteries that successively branched into 2 new generations of arteries at 20 nodes. The artery diameter exponentially decreased from the lowest generation to the highest generation. Three variable parameters were optimized to obtain concordance between simulations and measure microsphere distributions: an artery coefficient of variation (ACV) for the diameter of all artery generations and the microsphere flow distribution at the nodes; a hepatic tree distribution volume (HDV) for the artery tree; and an artery diameter reduction (ADR) parameter. The model was tested against previously measured activity concentrations in 84 biopsies from the liver of 1 patient. In 16 of 84 biopsies, the microsphere distribution regarding cluster size and localization in the artery tree was determined via light microscopy of 30-μm sections (mean concentration, 14 microspheres/mg; distributions divided into 3 groups with mean microsphere concentrations of 4.6, 14, and 28 microspheres/mg). Results: Single spheres and small clusters were observed in terminal arterioles, whereas large clusters, up to 450 microspheres, were observed in larger arterioles. For 14 microspheres/mg, the optimized parameter values were ACV=0.35, HDV = 50 cm{sup 3}, and ADR=6 μm. For 4.6 microspheres/mg, ACV and ADR decreased to 0.26 and 0 μm, respectively, whereas HDV increased to 130 cm{sup 3}. The opposite trend was observed for 28 microspheres/mg: ACV = 0.49, HDV = 20 cm{sup 3}, and ADR = 8 μm. Conclusion: Simulations and measurements reveal that microsphere clusters are larger and more common in volumes with high microsphere concentrations and indicate that the spatial distribution of the artery tree must be considered in estimates of microsphere distributions.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2015

Determination of interstellar He parameters using five years of data from the IBEX: Beyond closed form approximations

Interstellar He represents a key sample of interstellar matter that, due to its high first ionization potential, survives the journey from beyond our solar system’s heliospheric boundaries to Earth. Ongoing analysis of interstellar neutral (ISN) He atoms by the Interstellar Boundary Explorer (IBEX) has resulted in a growing sophistication in our understanding of the local interstellar flow. A key feature of the IBEX observations near perihelion of the ISN trajectories is a narrow “tube” of approximately degenerate interstellar parameters. These degenerate solutions provide a tightly coupled relationship between the interstellar flow longitude and latitude, speed, and temperature. However, the IBEX analysis resulting in a specific solution for the inflow longitude, inflow speed, temperature, and inflow latitude was accompanied by a sizeable uncertainty along the parameter tube. Here, we use the three-step method to find the interstellar parameters: (1) the ISN He peak rate in ecliptic longitude uniquely determines a relation (as part of the tube in parameter space) between the longitude λ{sub ISN∞} and the speed V{sub ISN∞} of the He ISN flow at infinity; (2) the ISN He peak latitude (on the great circle swept out in each spin) is compared to simulations to derive unique values for λ{sub ISN∞} and V{sub ISN∞} along the parameter tube; and (3) the angular width of the He flow distributions as a function of latitude is used to derive the interstellar He temperature. For simulated peak latitudes, we use a relatively new analytical tool that traces He atoms from beyond the termination shock into the position of IBEX and incorporates the detailed response function of IBEX-Lo. By varying the interstellar parameters along the IBEX parameter tube, we find the specific parameters that minimize the chi-square difference between observations and simulations. The new computational tool for simulating neutral atoms through the integrated IBEX-Lo response function makes no assumptions or expansions with respect to the spin-axis pointing or frame of reference. Thus, we are able to move beyond closed-form approximations and utilize observations of interstellar He during the complete five year period from 2009 to 2013 when the primary component of interstellar He is most prominent. Chi-square minimization of simulations compared to observations results in a He ISN flow longitude of 75.°6 ± 1.°4, latitude of −5.°12 ± 0.°27, speed of 25.4 ± 1.1 km s{sup −1}, and temperature of 8000 ± 1300 K, where the uncertainties are related and apply along the IBEX parameter tube. This paper also provides documentation for a new release of ISN data and associated model runs.

79 ASTRONOMY AND ASTROPHYSICS↗