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At least 685 records · Page 38

Kinetics of the luminescence decay of Fe{sup 2+} impurity centres in polycrystalline ZnSe upon excitation by an electron beam

The kinetics of the decay of the luminescence of Fe{sup 2+} ions is measured at nitrogen temperature in polycrystalline ZnSe excited by a short pulse of accelerated electrons. The time dependence of the luminescence intensity differs from the exponential one, observed upon excitation of luminescence by a short light pulse. The obtained nonexponential dependence is theoretically described. The explanation is based on the quenching effect of the excited state of the Fe{sup 2+} ion by free electrons of the volume charge of the current of accelerated electrons in the sample (Auger effect). It was shown that the relaxation of the volume charge after the electron-accelerating voltage is removed makes a significant contribution to the decay kinetics of the impurity luminescence. (paper)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Highly ionized gas in the Galactic halo

We reexamine the values of electron density n(sub e) and gas pressure P/k in the interstellar medium (ISM) of the Galactic halo, as inferred from C IV emission and absorption lines and using current C IV atomic data. In a homogeneous model with 4.7 less than or equal to log T less than or equal to 5.3, the data are consistent with 0.01 less than or equal to n(sub e) less than or equal to 0.02/cu cm and 2200 less than or equal to P/k less than or equal to 3700/cu cm K, a factor of 2-3 higher than advocated by Martin & Bowyer (1990) and comparable to the thermal pressure in the disk. If some of the C IV absorption arises from nonemitting, photoionized gas, then the inferred density and pressure will increase accordingly. The volume filling factor for homogeneous models ranges from 0.5% to 5%. Because of the constraints arising from filling factor and radiated power, most of the C IV must arise from gas near the peak of the cooling curve, at log t less than or equal to 5.6. We relate both emission-line and absorption-line observations to recent models in which turbulent mixing layers and isobarically cooling supernova remnants (SNRs) provide significant amounts of halo gas at approximately 10(exp 5.3) K and process 20-40 solar mass/yr with a power of approximately 10(exp 41) ergs/sec. Since the observed C IV and N V absorption scale heights have been reported to differ, at 4.9 kpc and 1.6 kpc, respectively, we examine inhomogeneous models with different exponential scale heights of T, P, and SN energy input. The ISM may change its character with distance above the Galactic plane, as superbubbles and mixing layers dominate over isolated SNRs as the source of the C IV. For appropiate scale heights, the midplane pressure is twice the homogeneous values quoted above. The O IV lambda 1034 diffuse emission line, which can be used as a temperature diagnostic of the hot gas, is predicted to be comparable in strength to that of C IV lambda 1549 (approximately 6000 photons/cu cm/s/sr. The ions C IV, N V, and O VI are predicted to show a decreasing trend in vertical extent, with the O IV scale height perhaps as low as approximately 1 kpc.

Shull, J. Michael↗

Instrumentation Working Group Summary

The Instrumentation Working Group compiled a summary of measurement techniques applicable to gas turbine engine aerosol precursors and particulates. An assessment was made of the limits, accuracy, applicability, and technology readiness of the various techniques. Despite advances made in emissions characterization of aircraft engines, uncertainties still exist in the mechanisms by which aerosols and particulates are produced in the near-field engine exhaust. To adequately assess current understanding of the formation of sulfuric acid aerosols in the exhaust plumes of gas turbine engines, measurements are required to determine the degree and importance of sulfur oxidation in the turbine and at the engine exit. Ideally, concentrations of all sulfur species would be acquired, with emphasis on SO2 and SO3. Numerous options exist for extractive and non-extractive measurement of SO2 at the engine exit, most of which are well developed. SO2 measurements should be performed first to place an upper bound on the percentage of SO2 oxidation. If extractive and non-extractive techniques indicate that a large amount of the fuel sulfur is not detected as SO2, then efforts are needed to improve techniques for SO3 measurements. Additional work will be required to account for the fuel sulfur in the engine exhaust. Chemical Ionization Mass Spectrometry (CI-MS) measurements need to be pursued, although a careful assessment needs to be made of the sampling line impact on the extracted sample composition. Efforts should also be placed on implementing non-intrusive techniques and extending their capabilities by maximizing exhaust coverage for line-of-sight measurements, as well as development of 2-D techniques, where feasible. Recommendations were made to continue engine exit and combustor measurements of particulates. Particulate measurements should include particle size distribution, mass fraction, hydration properties, and volatile fraction. However, methods to ensure that unaltered samples are obtained need to be developed. Particulate speciation was also assigned a high priority for quantifying the fractions of carbon soot, PAH, refractory materials, metals, sulfates, and nitrates. High priority was also placed on performing a comparison of particle sizing instruments. Concern was expressed by the workshop attendees who routinely make particulate measurements about the variation in number density measured during in-flight tests by different instruments. In some cases, measurements performed by different groups of researchers during the same flight tests showed an order of magnitude variation. Second priority was assigned to measuring concentrations of odd hydrogen and oxidizing species. Since OH, HO2, H2O2, and O are extremely reactive, non-extractive measurements are recommended. A combination of absorption and fluorescence is anticipated to be effective for OH measurements in the combustor and at the engine exit. Extractive measurements of HO2 have been made in the stratosphere, where the ambient level of OH is relatively low. Use of techniques that convert HO2 to OH for combustor and engine exit measurements needs to be evaluated, since the ratio of HO2/OH may be 1% or less at both the combustor and engine exit. CI-MS might be a viable option for H2O2, subject to sampling line conversion issues. However, H2O2 is a low priority oxidizing species in the combustor and at the engine exit. Two candidates for atomic oxygen measurements are Resonance Enhanced Multi-Photon Ionization (REMPI) and Laser-Induced Fluorescence (LIF). Particulate measurement by simultaneous extractive and non-extractive techniques was given equal priority to the oxidizer measurements. Concern was expressed over the ability of typical ground test sampling lines to deliver an unaltered sample to a remotely located instrument. It was suggested that the sampling probe and line losses be checked out by attempting measurements using an optical or non-extractive technique immediately upstream of the sampling probe. This is a possible application for Laser Induced Incandescence (LII) as a check on the volume fraction of soot. Optical measurements of size distribution are not well developed for ultrafine particles less than about 20 nm in diameter, so a non-extractive technique for particulate size distribution cannot be recommended without further development. Carbon dioxide measurements need to be made to complement other extractive measurement techniques. CO2 measurements enable conversion of other species concentrations to emission indices. Carbon monoxide, which acts as a sink for oxidizing species, should be measured using non-extractive techniques. CO can be rapidly converted to CO2 in extractive probes, and a comparison between extractive and non-extractive measurements should be performed. Development of non-extractive techniques would help to assess the degree of CO conversion, and might be needed to improve the concentration measurement accuracy. Measurements of NO(x) will continue to be critical due to the role of NO and NO2 in atmospheric chemistry, and their influence on atmospheric ozone. Time-resolved measurements of temperature, velocity, and species concentrations were included on the list of desired measurement. Thermocouples are typically adequate for engine exit measurements. PIV and LDV are well established for obtaining velocity profiles. The techniques are listed in the accompanying table; are divided into extractive and non-extractive techniques. Efforts were made to include a measurement uncertainty for each technique. An assessment of the technology readiness was included.

Zaller, Michelle↗

Can the Hock Process Be Used to Produce Phenol from Polystyrene?

Polystyrene (PS) is a widely used thermoplastic polymer, but its very low recycling rate has motivated consideration of chemical conversion strategies to convert waste PS into value-added products. Oxidation methods have been widely studied, but they typically generate benzoic acid, a product with a relatively low market demand. Phenol is a higher volume chemical that would be an appealing target, but no methods currently exist for the conversion of PS into phenol. The repeat unit in PS closely resembles cumene, the primary feedstock used to produce phenol through the Hock process. Here, we investigate prospects for adapting the Hock process to PS, generating hydroperoxides through the autoxidation of benzylic C–H bonds followed by the acid-promoted rearrangement of the hydroperoxides to afford phenol and a partially oxygenated polymer. Experimental and computational studies of dimeric and trimeric PS model compounds show that neighboring phenyl rings impose conformational constraints that raise the barrier to hydrogen-atom transfer from the tertiary benzylic C–H bond. These effects are also evident with PS and contribute to lower yields of phenol when PS is subjected to Hock process conditions. Furthermore, these results provide valuable insights that have important implications for other efforts that seek to adapt small-molecule reactivity to polymeric feedstocks.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Commissioning of new CVD/ALD Furnace at Fermilab

The new CVD/ALD furnace that we are commissioning at Fermilab will allow us to deposit thin films of superconducting materials on RF cavities on different shapes, 1 cell and 9 cells 1.3GHz and 1 cell and 5 cells 650MHz. This furnace is capable to perform two different types of deposition: chemical vapor deposition and atomic layer deposition. Different materials are under investigation to push accelerating superconducting RF cavities to support higher accelerating fields and to operate with lower power loss. The first tests are focusing on the alternative A15 superconductors as: Nb3Ge, Nd3Ga, Nb3Sn, V3Si. The furnace has two different sources of precursors: 1) chlorine furnace, where we can produce the precursors in-situ, so we can build our own precursors and test how the deposited material is affecting the cavity performance, 2) 6 different bubblers, 3 low temperature bubblers and 3 high temperature bubblers. The deposition chamber is a versatile chamber with two independ ent vacuum volumes, to ensure a higher cleanliness of the deposited material. The furnace is designed to have two different configurations: High temperature, up to 1400 C, and low temperature, up to 400 C.

Grassellino, Laura↗

Solar-pumped gas laser development

A survey of gas properties through detailed kinetic models led to the identification of critical gas parameters for use in choosing appropriate gas combinations for solar pumped lasers. Broadband photoabsorption in the visible or near UV range is required to excite large volumes of gas and to insure good solar absorption efficiency. The photoexcitation density is independent of the absorption bandwidth. The state excited must be a metastable state which is not quenched by the parent gas. The emission bandwidth must be less than 10 A to insure lasing threshold over reasonable gain lengths. The system should show a high degree of chemical reversibility and an insensitivity to increasing temperature. Other properties such as good quantum efficiency and kinetic efficiency are also implied. Although photoexcitation of electronic vibrational transitions is considered as a possible system if the emission bands sufficiently narrow, it appears that photodissociation into atomic metastables is more likely to result in a successful solar pumped laser system.

Wilson, J. W.↗

Tracking Active Phase Behavior on Boron Nitride during the Oxidative Dehydrogenation of Propane Using Operando X-ray Raman Spectroscopy

Hexagonal boron nitride (hBN) is a highly selective catalyst for the oxidative dehydrogenation of propane (ODHP) to propylene. Using a variety of ex situ characterization techniques, the activity of the catalyst has been attributed to the formation of an amorphous boron oxyhydroxide surface layer. The ODHP reaction mechanism proceeds via a combination of surface mediated and gas phase propagated radical reactions with the relative importance of both depending on the surface-to-void-volume ratio. Here we demonstrate the unique capability of operando X-ray Raman spectroscopy (XRS) to investigate the oxyfunctionalization of the catalyst under reaction conditions (1 mm outer diameter reactor, 500 to 550 °C, P = 30 kPa C 3 H 8 , 15 kPa O 2 , 56 kPa He). We probe the effect of a water cofeed on the surface of the activated catalyst and find that water removes boron oxyhydroxide from the surface, resulting in a lower reaction rate when the surface reaction dominates and an enhanced reaction rate when the gas phase contribution dominates. Computational description of the surface transformations at an atomic-level combined with high precision XRS spectra simulations with the OCEAN code rationalize the experimental observations. Finally, this work establishes XRS as a powerful technique for the investigation of light element-containing catalysts under working conditions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Origin of spin-driven ferroelectricity and effect of external pressure on the complex magnetism of the 6⁢ H perovskite Ba 3 ⁢Ho⁢Ru 2⁢ O 9

The compound Ba 3 HoRu 2 O 9 magnetically orders at 50 K (T N1 ), followed by another complex magnetic ordering at 10.2 K (T N2 ). The second magnetic phase transition was characterized by the coexistence of two competing magnetic ground states associated with two different magnetic wave vectors (K 1 = 0.5 0 0 and K 2 = 0.25 0.25 0). The multiferroicity and magnetoelectric coupling were predicted below T N2 in these 4d-based materials. Here, in this work, we have discussed the origin of spin-driven ferroelectricity, which is not known yet, and the nature of magnetoelectric domains. We have investigated the compound through time-of-flight neutron diffraction, synchrotron x-ray diffraction (XRD), ac susceptibility, frequency-dependent complex dielectric spectroscopy, and dc magnetization under external pressure. We have demonstrated that the noncollinear structure involving two different magnetic ions, Ru (4d) and Ho (4f), breaks the spatial inversion symmetry via inverse Dzyaloshinskii-Moriya (DM) interaction through strong 4d-4f magnetic correlation, which shifts the oxygen atoms and results in nonzero polarization. Such an observation of inverse DM interaction from two different magnetic ions which cause ferroelectricity is rarely observed. The stronger spin-orbit coupling of 4d orbital might play a major role in creating DM interaction of noncollinear spins. We have systematically studied the spin and dipolar dynamics, which exhibit intriguing behavior with shorter coherence lengths of second magnetic phase associated with the k 2 wave vector. The results manifest the development of finite-size magnetoelectric domains instead of true long-range ordering, which justifies the experimentally obtained low value of ferroelectric polarization. The lattice parameters and volume show a sharp anomaly at T N2 obtained by analyzing the temperature-dependence XRD, which is consistent with the ferroelectric transition, predicting a noncentrosymmetric space group, $P\bar{6}2c$, for this compound. Furthermore, we have investigated the effect of external pressure on this complex magnetism. The result reveals an enhancement of ordering temperature by the application of external pressure (~1.6 K/GPa). The external pressure might favor stabilizing the magnetic ground state associated with second magnetic phase. Our study shows an unconventional mechanism of spin-driven ferroelectricity involving inverse DM interaction between Ru (4d) and Ho (4f) magnetic ions due to strong 4d-4f cross coupling.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

A machine learning framework for accurate and robust analysis of radiation detector pulses

The microscopic properties of atomic nuclei are used to study various scientific questions. They are essential for understanding the fundamental forces of nature and the chemical evolution of the universe. Detecting decay radiation from radioactive nuclei makes it possible to probe these fundamental nuclear properties. Detector waveform traces may contain additional information about the radiation. Generally, advanced signal processing techniques are needed to extract this additional information, often involving fitting the waveform with model response functions using non-linear least-squares optimization with second-order gradient methods. While this is a powerful technique, it is also computationally expensive, leading to slow processing time, which scales with the volume of data. To address this problem, we have developed a machine learning (ML) approach that infers the characteristics of traces from a model detector response function. In particular, we are interested in classifying whether a single recorded trace consists of one or two pulse constituents and estimating the pulse parameters. Furthermore, our proposed ML method can precisely extract the pulses’ parameters, such as energy and timing information, and accurately classify the pulse multiplicity of a trace. Unlike non-learning-based approaches, our ML approach uses neural networks that are significantly faster at inference, as they do not require any optimization during this stage.

Curve fitting↗

Study on effects of powder and flake chemistry and morphology on the properties of Al-Cu-Mg-X-X-X powder metallurgy advanced aluminum alloys

The effects of alloy chemistry and particulate morphology on consolidation behavior and consolidated product properties in rapid solidification processed, powder-metallurgical Al-3Li-1.5Cu-1Mg-0.5Co-0.2Zr and Al-4.4Cu-1.5Mg-Fe-Ni-0.2Zr extrusions and forgings were studied. Microstructures and mechanical properties of both alloys are largely unaffected by particulate production method (vacuum atomization, ultrasonic atomization, or twin-roller quenching) and by particulate solidification rates between 1000 and 100,000 K/s. Consolidation processing by canning, cold compaction, degassing, and hot extrusion is sufficient to yield mechanical properties in the non-Li-containing alloy extrusions which are similar to those of 7075-Al, but ductilities and fracture toughnesses are inferior owing to poor interparticle bonding caused by lack of a vacuum-hot-pressing step during consolidation. Mechanical properties of extrusions are superior to those of forgings owing to the stronger textures produced by the more severe hot working during extrusion. The effects on mechanical properties of dispersoid size and volume fraction, substructural refinement, solid solution strengthening by Mg, and precipitate size and distribution are elucidated for both alloy types.

Meschter, P. J.↗

Fabrication of Turbine Disk Materials by Additive Manufacturing

Precipitation-strengthened, nickel-based superalloys are widely used in the aerospace and energy industries due to their excellent environmental resistance and outstanding mechanical properties under extreme conditions. Powder-bed additive manufacturing (AM) technologies offer the potential to revolutionize the processing of superalloy turbine components by eliminating the need for extensive inventory or expensive legacy tooling. Like selective laser melting (SLM), electron beam melting (EBM) constructs three-dimensional dense components layer-by-layer by melting and solidification of atomized, pre-alloyed powder feedstock within 50-200 micron layers. While SLM has been more widely used for AM of nickel alloys like 718, EBM offers several distinct advantages, such as less retained residual stress, lower risk of contamination, and faster build rates with multiple-electron-beam configurations. These advantages are particularly attractive for turbine disks, for which excessive residual stress and contamination can shorten disk life during high-temperature operation. In this presentation, we will discuss the feasibility of fabricating disk superalloy components using EBM AM. Originally developed using powder metallurgy forging processing, disk superalloys contain a higher refractory content and precipitate volume fraction than alloy 718, thus making them more prone to thermal cracking during AM. This and other challenges to produce homogeneous builds with desired properties will be presented. In particular, the quality of lab-scale samples fabricated via a design of experiments, in which the beam current, build temperature, and beam velocity were varied, will be summarized. The relationship between processing parameters, microstructure, grain orientation, and mechanical response will be discussed.

oxidation↗

Lithium Diffusion in Silicon Encapsulated with Graphene

The model of a graphene (Gr) sheet putting on a silicon (Si) substrate is used to simulate the structures of Si microparticles wrapped up in a graphene cage, which may be the anode of lithium-ion batteries (LIBS) to improve the high-volume expansion of Si anode materials. The common low-energy defective graphene (d–Gr) structures of DV5–8–5, DV555–777 and SV are studied and compared with perfect graphene (p–Gr). First-principles calculations are performed to confirm the stable structures before and after Li penetrating through the Gr sheet or graphene/Si-substrate (Gr/Si) slab. The climbing image nudged elastic band (CI-NEB) method is performed to evaluate the diffusion barrier and seek the saddle point. The calculation results reveal that the d–Gr greatly reduces the energy barriers for Li diffusion in Gr or Gr/Si. The energy stability, structural configuration, bond length between the atoms and layer distances of these structures are also discussed in detail.

36 MATERIALS SCIENCE↗

Altitude Variation of the CO2(V2)-O Quenching Rate Coefficient in Mesosphere and Lower Thermosphere

Among the processes governing the energy balance in the mesosphere and lower thermosphere (MLT), the quenching of CO2(v2) vibrational levels by collisions with oxygen atoms plays an important role. However, the k(CO2-O) values measured in the lab and retrieved from atmospheric measurements vary from 1.5 x 10(exp -12)cu cm/s through 9.0 x 10(exp -12)cu cm/s that requires further studying. In this work we used synergistic data from a ground based lidar and a satellite infrared radiometer to estimate k(CO2-O). We used the night- and daytime temperatures between 80 and 110 km measured by the Colorado State University narrow-band sodium (Na) lidar located at Fort Collins, Colorado (41 N, 255E) as ground truth of the SABER/TIMED nearly simultaneous ( +/-10 minutes) and common volume (within +/-1 degree in latitude, +/-2 degrees in longitude) observations. For each altitude in 80-110 km interval we estimate an 'optimal" value of k(CO2-O) needed to minimize the discrepancy between the simulated 15 micron CO2 radiance and that measured by the SABER/TIMED instrument. The k(CO2-O) obtained in this way varies in altitude from 3.5 x 10(exp -12)cu cm/s at 80 km to 5.2 x 10(exp -12)cu cm/s for altitudes above 95 km. We discuss this variation of the rate constant and its impact on temperature retrievals from 15 pm radiance measurements and on the energy budget of MLT.

Feofilov, A.↗

2020 NEPA Polychlorinated Biphenyl (PCB) Risk Assessment

The Waste Isolation Pilot Plant (WIPP) facility is a U.S. Department of Energy (DOE) operating repository 654 m below the surface in a thick salt formation in southeastern New Mexico. The DOE disposes transuranic (TRU) waste produced from atomic energy defense activities at the WIPP facility. A portion of the waste shipped to the WIPP facility contains TRU radionuclides co-mingled with polychlorinated biphenyls (PCBs), which fall under U.S. Environmental Protection Agency (EPA) regulations implementing the Toxic Substances Control Act (TSCA). This report documents the risks of PCBs co-mingled with TRU waste (hereafter designated as PCB/TRU waste) designated for disposal at the WIPP facility. This analysis is input to the National Environmental Policy Act (NEPA) assessment by the DOE Carlsbad Field Office (CBFO) for the proposed increase of the WIPP facility disposal area to include additional waste panels (but not to increase the legislated WIPP volume). This analysis is not a compliance calculation to support a certification renewal nor does it support a planned change request (PCR) or planned change notice (PCN) to be submitted to the EPA.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Co-Design of Charge Transport Superhighways to Connect Catalytic Sites in Soft Photoelectrochemical Systems

Efficient photon-to-electron-to-molecule conversion requires multi-length scale control over charge transport pathways, where electronic charges are delivered to catalytic sites under high mass transport flux. A fundamental question is how can we co-design charge transport pathways to promote efficient charge transfer to/from catalytic sites in complex three-dimensional architectures? Soft conducting polymer systems offer exceptional promise to provide three-dimensional charge transport networks, where electrolyte (ion and solvent) can interdiffuse to promote long-lived charge carriers and the molecular nature allows for strategic synthetic design of catalytic sites. Herein we combine theoretical and experimental approaches to investigate the earliest stages of photoelectrochemical deposition of near-surface catalytic sites (Pt) on soft bulk heterojunction polymeric semiconductors composed of a prototype donor (PTB7-Th) and a prototype acceptor (N2200) as a model system towards better understanding molecular catalyst-polymer site interactions. We focus initially on photoelectrochemical deposition of low Pt loadings, nanoparticle sizes (formed by progressive nucleation) below 20 nm, for both density functional theory (DFT) modeling studies and for spectroscopic characterization using surface-sensitive X-ray and UV-photoemission (XPS/UPS). DFT modeling of “n-type” N2200 slabs reveal for the first time that sulfur atoms in the thiophene units serve as the lowest-energy adsorption sites for single Pt atoms, while larger Pt clusters engage more complexly with both thiophene and naphthalene diimide (NDI) core sites. Changes in chemical composition observed by X-ray photoelectron spectroscopy (XPS) support the DFT predictions, and the angle-resolved measurements reveal that Pt nucleation initiates at subsurface sites which appear to be localized active domains that promote charge transport/transfer and enable vertical growth toward the surface. These results suggest that light-activated Pt nanoparticle deposition decorates energetically distinct sites, where photoactivity is dictated by the local energetics of those sites, and the fact that they represent the termini of charge transport “super-highways” – a small percentage of the total volume of the donor/acceptor polymeric active layer which carries most of the photocurrent generated during both Pt deposition and photoelectrochemical HER. We posit that these initial studies provide a foundational strategy for design of catalytic sites in the near surface regions of complex polymeric materials and advancing soft semiconductor-based photoelectrochemical systems. Achieving a nanometer-scale understanding of catalyst deposition and the impact of local composition and energetics on that placement, should ultimately provide the design guidelines (co-design) for a broad array of catalysts at sites that optimize that efficiency and maximize platform durability.

14 SOLAR ENERGY↗

Thermodynamic and transport combustion properties of hydrocarbons with air. Part 1: Properties in SI units

Thermodynamic and transport combustion properties were calculated for a wide range of conditions for the reaction of hydrocarbons with air. Three hydrogen-carbon atom ratios (H/C = 1.7, 2.0, 2.1) were selected to represent the range of aircraft fuels. For each of these H/C ratios, combustion properties were calculated for the following conditions: Equivalence ratio: 0, 0.25, 0.5, 0.75, 1.0, 1.25 Water - dry air mass ratio: 0, 0.03 Pressure, kPa: 1.01325, 10.1325, 101.325, 1013.25, 5066.25 (or in atm: 0.01, 0.1, 1, 10, 50) Temperature, K: every 10 degrees from 200 to 900 K; every 50 degrees from 900 to 3000 K Temperature, R: every 20 degrees from 360 to 1600 R; very 100 degrees from 1600 to 5400 R. The properties presented are composition, density, molecular weight, enthalphy, entropy, specific heat at constant pressure, volume derivatives, isentropic exponent, velocity of sound, viscosity, thermal conductivity, and Prandtl number. Property tables are based on composites that were calculated by assuming both: (1) chemical equilibrium (for both homogeneous and heterogeneous phases) and (2) constant compositions for all temperatures. Properties in SI units are presented in this report for the Kelvin temperature schedules.

Gordon, S.↗

Improved Oxygen-Beam Texturing of Glucose-Monitoring Optics

An improved method has been devised for using directed, hyperthermal beams of oxygen atoms and ions to impart desired textures to the tips of polymethylmethacrylate [PMMA] optical fibers to be used in monitoring the glucose content of blood. The improved method incorporates, but goes beyond, the method described in Texturing Blood-Glucose- Monitoring Optics Using Oxygen Beams (LEW-17642-1), NASA Tech Briefs, Vol. 29, No. 4 (April 2005), page 11a. The basic principle of operation of such a glucose-monitoring sensor is as follows: The textured surface of the optical fiber is coated with chemicals that interact with glucose in such a manner as to change the reflectance of the surface. Light is sent down the optical fiber and is reflected from, the textured surface. The resulting change in reflectance of the light is measured as an indication of the concentration of glucose. The required texture on the ends of the optical fibers is a landscape of microscopic cones or pillars having high aspect ratios (microscopic structures being taller than they are wide). The average distance between hills must be no more than about 5 mso that blood cells (which are wider) cannot enter the valleys between the hills, where they would interfere with optical sensing of glucose in the blood plasma. On the other hand, the plasma is required to enter the valleys, and high aspect ratio structures are needed to maximize the surface area in contact with the plasma, thereby making it possible to obtain a given level of optical glucose-measurement sensitivity with a relatively small volume of blood. There is an additional requirement that the hills be wide enough that a sufficient amount of light can propagate into them and, after reflection, can propagate out of them. The method described in the cited prior article produces a texture comprising cones and pillars that conform to the average-distance and aspect-ratio requirements. However, a significant fraction of the cones and pillars are so narrow that not enough light can propagate along them. The improved method makes it possible to form wider cones and pillars while still satisfying the average-distance and aspect-ratio requirements. In the improved method, as in the previously reported method, multiple optical fibers are first bundled together for simultaneous texturing of their distal tips. However, prior to texturing by exposure to an oxygen beam, the tips are first coated by vapor deposition of a thin, sparse layer of aluminum: The exposure to the aluminum vapor must be short enough (typically of the order of seconds) so that the aluminum nucleates into islands separated by uncoated areas. The coated tips are textured by exposure to a directed beam of hyperthermal (kinetic energy >1 eV) oxygen atoms and/or ions in a vacuum chamber, as in the previously reported method. The aluminum islands partially shield the underlying PMMA from oxidation and erosion by the beam, so that the cones or pillars remaining after texturing are wider than they would otherwise be. To some extent, the dimensions of the hills and the distances between them can be tailored through choice of the thickness of the aluminum coat and/or the oxygen-beam fluence. The figure illustrates an example of texturing of the tip of a PMMA optical fiber without and with prior aluminum coating.

Banks, Bruce A.↗

Computing the solubility of argon and xenon in molten sodium chloride and potassium chloride salts

Molten salt reactors (MSRs) offer significant advancements in nuclear reactor safety and efficiency by operating at higher temperatures and lower pressures compared to traditional reactors. A critical aspect of MSR operation involves understanding the solubility of fission byproducts, particularly noble gases, in the molten salts used. This study employs molecular dynamics (MD) simulations to compute Henry’s law constants and enthalpies of solvation for argon and xenon in molten sodium chloride (NaCl) and potassium chloride (KCl). We developed a new pairwise potential for the noble gas and salt interactions based on first principles calculations. We then used this potential to calculate Henry’s law constants of the two gases in the molten salts, which were modeled using both a rigid ion model (RIM) and a polarizable ion model (PIM). The solubility calculations, performed using the Widom insertion method, show qualitative agreement with limited experimental data, highlighting the temperature dependence and greater solubility of both gases in KCl compared to NaCl. Additionally, free volume analysis elucidated the role of available space within the molten salts in governing solubility trends. Our findings suggest that PIM trajectories provide more reliable predictions for noble gas solubility than RIM due to their accurate density representation. Furthermore, these results enhance understanding of gas solubility in MSR environments, and the methods can be readily extended to other systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗