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DOE OSTI2014

The new TORPEX in-vessel toroidal conductor for the generation of a poloidal magnetic field

TORoidal Plasma EXperiment (TORPEX) is a Simple Magnetized Torus featuring open helical magnetic field lines obtained from the superposition of a small vertical component on the main toroidal field. This work introduces the experimental setup developed to include a poloidal magnetic field. The toroidal and poloidal fields generate a rotational transform, making the magnetic geometry of TORPEX closer to that of a tokamak. This upgrade opens the possibility to deal with closed and open flux surfaces, as well as with the transition region across the last closed flux surface. The main technical solutions are discussed together with the physical considerations at the basis of the system design. Selected examples of the magnetic configurations accessible with the set of magnetic field coils available on TORPEX are discussed, ranging from single-null X-points to magnetic snowflakes. The simplest magnetic configuration of quasi-circular concentric flux surfaces is tested experimentally. Measurements of the two-dimensional electron plasma density profiles and the particle confinement time are presented, together with the first steps towards the understanding of plasma production mechanisms.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2015

Electron string ion sources for carbon ion cancer therapy accelerators

The type of the Electron String Ion Sources (ESIS) is considered to be the appropriate one to produce pulsed C{sup 4+} and C{sup 6+} ion beams for cancer therapy accelerators. In fact, the new test ESIS Krion-6T already now provides more than 10{sup 10} C{sup 4+} ions per pulse and about 5 × 10{sup 9} C{sup 6+} ions per pulse. Such ion sources could be suitable to apply at synchrotrons. It has also been found that Krion-6T can provide more than 10{sup 11} C{sup 6+} ions per second at the 100 Hz repetition rate, and the repetition rate can be increased at the same or larger ion output per second. This makes ESIS applicable at cyclotrons as well. ESIS can be also a suitable type of ion source to produce the {sup 11}C radioactive ion beams. A specialized cryogenic cell was experimentally tested at the Krion-2M ESIS for pulse injection of gaseous species into the electron string. It has been shown in experiments with stable methane that the total conversion efficiency of methane molecules to C{sup 4+} ions reached 5%÷10%. For cancer therapy with simultaneous irradiation and precise dose control (positron emission tomography) by means of {sup 11}C, transporting to the tumor with the primary accelerated {sup 11}C{sup 4+} beam, this efficiency is preliminarily considered to be large enough to produce the {sup 11}C{sup 4+} beam from radioactive methane and to inject this beam into synchrotrons.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

NASA NTRS2010

Modeling of Failure for Analysis of Triaxial Braided Carbon Fiber Composites

In the development of advanced aircraft-engine fan cases and containment systems, composite materials are beginning to be used due to their low weight and high strength. The design of these structures must include the capability of withstanding impact loads from a released fan blade. Relatively complex triaxially braided fiber architectures have been found to yield the best performance for the fan cases. To properly work with and design these structures, robust analytical tools are required that can be used in the design process. A new analytical approach models triaxially braided carbon fiber composite materials within the environment of a transient dynamic finite-element code, specifically the commercially available transient dynamic finite-element code LS-DYNA. The geometry of the braided composites is approximated by a series of parallel laminated composites. The composite is modeled by using shell finite elements. The material property data are computed by examining test data from static tests on braided composites, where optical strain measurement techniques are used to examine the local strain variations within the material. These local strain data from the braided composite tests are used along with a judicious application of composite micromechanics- based methods to compute the stiffness properties of an equivalent unidirectional laminated composite required for the shell elements. The local strain data from the braided composite tests are also applied to back out strength and failure properties of the equivalent unidirectional composite. The properties utilized are geared towards the application of a continuum damage mechanics-based composite constitutive model available within LS-DYNA. The developed model can be applied to conduct impact simulations of structures composed of triaxially braided composites. The advantage of this technology is that it facilitates the analysis of the deformation and damage response of a triaxially braided polymer matrix composite within the environment of a transient dynamic finite-element code such as LS-DYNA in a manner which accounts for the local physical mechanisms but is still computationally efficient. This methodology is tightly coupled to experimental tests on the braided composite, which ensures that the material properties have physical significance. Aerospace or automotive companies interested in using triaxially braided composites in their structures, particularly for impact or crash applications, would find the technology useful. By the development of improved design tools, the amount of very expensive impact testing that will need to be performed can be significantly reduced.

Goldberg, Robert K.↗

NASA NTRSDate not supplied

Exploring Airfoil Table Generation using XFOIL and OVERFLOW

The rotorcraft design process is a continuously evolving field of research that incorporates a number of software programs. An accurate airfoil table is critical in the design and testing process for rotorcraft. With multiple flow solvers available and flow conditions of multirotor UAM vehicles potentially covering a wide range of Reynolds and Mach numbers, a documented approach for developing airfoil tables is needed. Using benchmark data from legacy airfoil tables and wind tunnel tests for comparison, simulations for a comprehensive test matrix could guide rotorcraft design engineers in generating their own airfoil tables using the XFOIL and OVERFLOW solvers. The motivation for this study is to investigate flow solver features to develop a best practices document for airfoil table generation. The study uses the OVERFLOW and XFOIL flow solvers, coupled with the airfoil table generator AFTGen, to analyze three airfoils for a specific Reynolds numbers flow regime and provide details on how well each flow solver performs within a specific angle of attack range, Mach number range, Reynolds number range, and in different flow conditions, such as turbulent and transitional flow. OVERFLOW analyses in AFTGen for fully turbulent and transition flow are compared with XFOIL results and experimental test data for the section lift, section drag, and pressure coefficients. XFOIL ultimately yields results that are accurate within the linear angle of attack range and below a Mach number of 0.4 but tends to overpredict lift and underpredict drag unless the flow is in the compressible regime. XFOIL cannot accurately model stall and post-stall conditions due to the nature of the solver. This is evident in nearly every case run with XFOIL, where the linear range is usually predicted acceptably and the lift coefficient is overpredicted as the stall angle of attack is approached (with the exception being the generally poor correlation with most of the SSC-A09 cases). OVERFLOW is limited at low Mach numbers, and appears to perform best at Mach numbers of 0.4 and above. The exploration of airfoil table generation using XFOIL and OVERFLOW yielded moderately successful results for the NACA 0012 airfoil, reasonably good results for the RC(4)-10 airfoil, and less accurate results for the SSC-A09 airfoil.

Airfoil Table Generation↗

DOE OSTI2017

A coarse-grained computational model of the nuclear pore complex predicts Phe-Gly nucleoporin dynamics

The phenylalanine-glycine–repeat nucleoporins (FG-Nups), which occupy the lumen of the nuclear pore complex (NPC), are critical for transport between the nucleus and cytosol. Although NPCs differ in composition across species, they are largely conserved in organization and function. Transport through the pore is on the millisecond timescale. Here, to explore the dynamics of nucleoporins on this timescale, we use coarse-grained computational simulations. These simulations generate predictions that can be experimentally tested to distinguish between proposed mechanisms of transport. Our model reflects the conserved structure of the NPC, in which FG-Nup filaments extend into the lumen and anchor along the interior of the channel. The lengths of the filaments in our model are based on the known characteristics of yeast FG-Nups. The FG-repeat sites also bind to each other, and we vary this association over several orders of magnitude and run 100-ms simulations for each value. The autocorrelation functions of the orientation of the simulated FG-Nups are compared with in vivo anisotropy data. We observe that FG-Nups reptate back and forth through the NPC at timescales commensurate with experimental measurements of the speed of cargo transport through the NPC. Our results are consistent with models of transport where FG-Nup filaments are free to move across the central channel of the NPC, possibly informing how cargo might transverse the NPC.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2014

Achromatic registration of quadrature components of the optical spectrum in spectral domain optical coherence tomography

We have thoroughly investigated the method of simultaneous reception of spectral components with the achromatised quadrature phase shift between two portions of a reference wave, designed for the effective suppression of the 'mirror' artefact in the resulting image obtained by means of spectral domain optical coherence tomography (SD OCT). We have developed and experimentally tested a phase-shifting element consisting of a beam divider, which splits the reference optical beam into the two beams, and of delay lines being individual for each beam, which create a mutual phase difference of π/2 in the double pass of the reference beam. The phase shift achromatism over a wide spectral range is achieved by using in the delay lines the individual elements with different dispersion characteristics. The ranges of admissible adjustment parameters of the achromatised delay line are estimated for exact and inexact conformity of the geometric characteristics of its components to those calculated. A possibility of simultaneous recording of the close-to-quadrature spectral components with a single linear photodetector element is experimentally confirmed. The suppression of the artefact mirror peak in the OCT-signal by an additional 9 dB relative to the level of its suppression is experimentally achieved when the air delay line is used. Two-dimensional images of the surface positioned at an angle to the axis of the probe beam are obtained with the correction of the 'mirror' artefact while maintaining the dynamic range of the image. (laser biophotonics)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

NASA NTRS1996

An Assessment of Molten Metal Detachment Hazards During Electron Beam Welding in the Space Shuttle Bay at LEO for the International Space Welding Experiment

In 1997, the United States [NASA] and the Paton Electric Welding Institute are scheduled to cooperate in a flight demonstration on the U.S. Space Shuttle to demonstrate the feasibility of welding in space for a possible repair option for the International Space Station Alpha. This endeavor, known as the International Space Welding Experiment (ISWE), will involve astronauts performing various welding exercises such as brazing, cutting, welding, and coating using an electron beam space welding system that was developed by the E.O. Paton Electric Welding Institute (PWI), Kiev Ukraine. This electron beam welding system known as the "Universal Weld System" consists of hand tools capable of brazing, cutting, autogeneous welding, and coating using an 8 kV (8000 volts) electron beam. The electron beam hand tools have also been developed by the Paton Welding Institute with greater capabilities than the original hand tool, including filler wire feeding, to be used with the Universal Weld System on the U.S. Space Shuttle Bay as part of ISWE. The hand tool(s) known as the Ukrainian Universal Hand [Electron Beam Welding] Tool (UHT) will be utilized for the ISWE Space Shuttle flight welding exercises to perform welding on various metal alloy samples. A total of 61 metal alloy samples, which include 304 stainless steel, Ti-6AI-4V, 2219 aluminum, and 5456 aluminum alloys, have been provided by NASA for the ISWE electron beam welding exercises using the UHT. These samples were chosen to replicate both the U.S. and Russian module materials. The ISWE requires extravehicular activity (EVA) of two astronauts to perform the space shuttle electron beam welding operations of the 61 alloy samples. This study was undertaken to determine if a hazard could exist with ISWE during the electron beam welding exercises in the Space Shuttle Bay using the Ukrainian Universal Weld System with the UHT. The safety issue has been raised with regard to molten metal detachments as a result of several possible causes such as welder procedural error, externally applied impulsive forces(s), filler wire entrainment and snap-out, cutting expulsion, and puddle expulsion. Molten metal detachment from either the weld/cut substrate or weld wire could present harm to a astronaut in the space environment it the detachment was ti burn through the fabric of the astronaut Extravehicular Mobility Unit (EMC). In this paper an experimental test was performed in a 4 ft. x 4 ft. vacuum chamber at MSFC enabling protective garment to be exposed to the molten metal drop detachments to over 12 inches. The chamber was evacuated to vacuum levels of at least 1 x 10(exp -5) torr (50 micro-torr) during operation of the 1.0 kW Universal Hand Tool (UHT). The UHT was manually operated at the power mode appropriate for each material and thickness. The space suit protective welding garment, made of Teflon fabric (10 oz. per yard) with a plain weave, was placed on the floor of the vacuum chamber to catch the molten metal drop detachments. A pendulum release mechanism consisting of four hammers, each weighing approximately 3.65 lbs, was used to apply an impact forces to the weld sample/plate during both the electron beam welding and cutting exercises. Measurements were made of the horizontal fling distances of the detached molten metal drops. The volume of a molten metal drop can also be estimated from the size of the cut. Utilizing equations, calculations were made to determine chande in surafec area (Delat a(surface)) for 304 stainless steel for cutting based on measurements of metal drop sizes at the cut edges. For the cut sample of 304 stainless steel based on measurement of the drop size at the edge, Delta-a(surface) was determined to be 0.0054 2 in . Calculations have indicated only a small amount of energy is required to detach a liquid metal drop. For example, approximately only 0.000005 ft-lb of energy is necessary to detach a liquid metal steel drop based on the above theoretical analysis. However, some of the energy will be absorbed by the plate before it reaches the metal drop. Based on the theoretical calculations, it was determined that during a weld cutting exercise, the titanium alloy would be the most difficult to detach molten metal droplets followed by stainless steel and then by aluminum. The results of the experimental effort have shown that molten metal will detach if large enough of a hammer blow is applied to the weld sample plate during the full penetration welding and cutting exercises. However, no molten metal detachments occurred as a result of the filler wire snap-out tests from the weld puddle since it was too difficult to cause the metal to flick-out from the pool. Molten metal detachments, though not large in size, did result from the direct application of the electron beam on the end of the filler weld wire.

Fragomeni, James M.↗

NASA NTRS2007

Predicting Rocket or Jet Noise in Real Time

A semi-empirical theoretical model and a C++ computer program that implements the model have been developed for use in predicting the noise generated by a rocket or jet engine. The computer program, entitled the Realtime Rocket and Jet Engine Noise Analysis and Prediction Software, is one of two main subsystems of the Acoustic Prediction/Measurement Tool, which comprises software, acoustic instrumentation, and electronic hardware combined to afford integrated capabilities for real-time prediction and measurement of noise emitted by rocket and jet engines. [The other main subsystem, consisting largely of acoustic instrumentation and electronic hardware, is described in Wireless Acoustic Measurement System, which appears elsewhere in this section.] The theoretical model was derived from the fundamental laws of fluid mechanics, as first was done by M. J. Lighthill in his now famous theory of aerodynamically generated sound. The far-field approximation of the Lighthill theory is incorporated into this model. Many other contributions from various researchers have also been introduced into the model. The model accounts for two noise components: shear noise and self noise. The final result of the model is expressed in terms of a volume integral of the acoustic intensities attributable to these two components, subject to various directivity coefficients. The computer program was written to solve the volume integral. The inputs required by the program are two data files from a computational fluid dynamics (CFD) simulation of the flow of interest: the computational-grid file and the solution file. The CFD solution should be one that has been obtained for conditions that closely approximate those of an experimental test that is yet to be performed. In the current state of development of the model and software, it is recommended that the observation points lie along a radius at an angle >60 from the jet axis. The software provides, and is driven via, a graphical user interface, which facilitates its use. Optionally, the program accepts additional input in the form of data on the measured sound pressure level as a function of frequency at a given far-field location, preferably at an angle of 90 from the jet axis. The user is prompted to use default empirical constants or to choose constants based the measurement data. The user can view the results and compare them with other computational or experimental data. Once satisfied with the results, the user can save a graph of the results in a file that can be imported into documents.

Frendi, Kader↗

DOE OSTI2021

An evolutionary algorithm for designing microbial communities via environmental modification

Despite a growing understanding of how environmental composition affects microbial communities, it remains difficult to apply this knowledge to the rational design of synthetic multispecies consortia. This is because natural microbial communities can harbour thousands of different organisms and environmental substrates, making up a vast combinatorial space that precludes exhaustive experimental testing and computational prediction. Here, we present a method based on the combination of machine learning and metabolic modelling that selects optimal environmental compositions to produce target community phenotypes. In this framework, dynamic flux balance analysis is used to model the growth of a community in candidate environments. A genetic algorithm is then used to evaluate the behaviour of the community relative to a target phenotype, and subsequently adjust the environment to allow the organisms to approach this target. We apply this iterative process to thousands of in silico communities of varying sizes, showing how it can rapidly identify environments that yield desired taxonomic compositions and patterns of metabolic exchange. Moreover, this combination of approaches produces testable predictions for the assembly of experimental microbial communities with specific properties and can facilitate rational environmental design processes for complex microbiomes.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2018

Effect of Ce addition on the microstructure and properties of Al-Cu-Mn-Mg-Fe lithium battery shell alloy

Highlights: • Al{sub 6}(Mn, Fe) particles could be remarkably refined by Ce alloying. • Ce addition to the alloy promoted precipitation of S' phase. • Ce-containing alloy had higher tensile strength than that of Ce-free alloy. • Ce-containing alloy had positive corrosion potential and lower corrosion current density. - Abstract: Effect of Ce addition on the microstructures, mechanical properties and electrochemical properties of Al-Cu-Mn-Mg-Fe lithium battery alloy was investigated by optical microscope (OM), X-ray diffraction (XRD), scanning electron microscopy (SEM), transmission electron microscopy (TEM), tensile testing and electrochemical testing. Experimental results indicate that Ce addition resulted in the formation of Al{sub 8}Cu{sub 4}Ce phase in the Al-Cu-Mn-Mg-Fe alloy. The Ce-containing precipitates nucleated and grew up along the surface of Al{sub 6}(Mn, Fe) precipitates. Al{sub 6}(Mn, Fe) precipitates could be remarkably refined by Ce alloying. The aging precipitation behavior of S' phases could be promoted after Ce addition to the alloy. In comparison with Ce-free alloy, the Ce-containing alloy had higher tensile strength at both low temperature and elevated temperature. Especially at 200 °C, the yield strength and tensile strength of Ce-containing alloy substantially increased by 23.4% and 27.08%, respectively. Potentiodynamic polarization testing indicated that the Ce-containing alloy had a more positive corrosion potential and a lower corrosion current density.

36 MATERIALS SCIENCE↗

DOE OSTI2019

On the hysteresis in fireball formation and extinction

A model is proposed to explain hysteresis observed in reball formation and extinction as electrode bias is varied in partially ionized plasmas. Formation is predicted after a su ciently deep potential well for electrons is established in the electron sheath of the electrode. Under the experimental conditions considered, once the reball forms the plasma potential rapidly increases, resulting in electrons being only lost to the electrode.Previous predictions suggest that once formed the reball double layer must maintain a potential close to the ionization potential of the neutral gas to remain in a steady state. In this paper, it is predicted that changes in electrode bias after formation results in a corresponding change in reball size and plasma potential. This change in plasma potential allows the double layer potential to be maintained at biases both above and below the electrode bias at onset. The reball extinguishes when the required double layer potential can no longer be maintained with balance of current loss of the bulk plasma. These predictions are tested experimentally and are found to be in good agreement with the measurements.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2022

Container Evaluation: Analysis of the Swagelok Knuckle with Viewport as an Approved Hermetically Sealed Inner Container

This report outlines the results from the water ingress test, helium leak test and additional atmosphere testing for the Swagelok knuckle with viewport container further referred to as the SKV. This container is constructed from a standard union vacuum fitting, 1.33” conflat to 0.5” male VCR, a 1.33” conflat fused silica lensed viewport fitting, and a 0.5 inch VCR cap. The primary intended use of this container is to store Pu metal samples in the vault for a time interval exceeding 40 years. The samples need to be contained in an air free environment to ensure that the material does not oxidize over time. The container viewport is a critical design feature that will help the operators visually inspect and evaluate the state of the metal samples prior to opening the container. These containers are advertised as leak tight, but experimental tests were performed to test the water resistant criteria and the gas leaking criteria set forth by the TA-55 Criticality Safety Program. The results of the water ingress test show that the container is water-tight, with no signs of water penetrating the container within the required guidelines outlined in TA55-AP-522. The preliminary He leak test performed demonstrate that the conflat window port and VCR cap are able to maintain a hermetic seal. Additionally, all containers will be He leak tested independently by the manufacturer prior to shipping to LANL. A third voluntary test was added to assess the container’s ability to hold atmosphere, with successful results indicating the container is able to hold inert atmosphere to prevent lanthanum metal oxidation. It is the conclusion of the authorsthat there is enough evidence through the test conducted and outlined within this document that the proposed container meets the definition of a water-tight container, and it is able to provide a hermetic seal.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2016

Product Consistency Testing of Hot Isostatically Pressed Iodine-containing Waste Forms

Silver-exchanged mordenite (AgZ) is currently under evaluation for the capture of iodine from the off-gas streams that are expected to arise during the reprocessing of used nuclear fuel. A final waste form for AgZ loaded with radioactive iodine has not yet been identified. The applicability of hot isostatic pressing (HIPing) to convert iodine-loaded, reduced silver-exchanged mordenite (I-Ag{sup 0}Z) into a suitable waste form is currently being evaluated at Oak Ridge National Laboratory (ORNL). Because production of such a waste form requires little preprocessing of the I-Ag{sup 0}Z, HIPing could prove very attractive from both safety and economic perspectives. It is desirable to produce a waste form with a distinct iodine-containing mineral phase as the major constituent. Such a mineral phase is thought to increase long-term iodine retention and overall stability. Furthermore, the transformation of the material into a known iodine-containing mineral phase would limit the additional experimental testing and modeling required to determine the long-term stability of the pressed pellet, as much of that information has already been learned for several common iodine-containing minerals. For these reasons, the current work has investigated the possibility of converting I-Ag{sup 0}Z into an iodine-containing sodalite, similar to the efforts documented by Sheppard et al. in which they transformed other silver zeolite structures into sodalite through HIPing. Building on our initial work we are now producing hot isostatically pressed waste forms using mixtures of pure sodium mordenite, AgZ, and silver iodide. The composition of these samples is well known, in contrast with the previously used commercially available, binder-containing AgZ, which has a composition that is proprietary and uncharacterized. It is expected that by controlling the initial sample composition, we might be able to control the mineral phases present in the processed waste form. Transformation of the component material into a well-characterized iodine-containing mineral phase would be desirable; however, this is not an absolute requirement for success. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

NASA NTRSDate not supplied

Pt/HTCC Alumina based Electronic Packaging System and Integration Processes for High Temperature Harsh Environment Applications

Electronic devices capable of operation at 500°C are required for long term Venus surface missions, as well as for in situ monitoring and control of next generation aeronautical engines. High temperature sensors and electronics can also find many applications in military, and energy and automobile industries. Various silicon carbide (SiC) sensors and electronic devices have been developed for operation at 500 °C, and a compatible packaging system is needed for long term test and deployment of these high temperature devices. High temperature co-fired ceramics (HTCC) alumina with platinum (Pt) conductor was proposed for high temperature electronic packaging. A prototype Pt/HTCC alumina packaging system including chip-level package and circuit board has been briefly reported previously for long-term electrical testing of SiC integrated circuits at 500 °C, and brief testing at much higher temperatures. HTCC alumina is an excellent dielectric material with acceptable dielectric constant and low dielectric loss over wide temperature and frequency ranges. Pt is chemically noble and can be co-fired with HTCC alumina in air ambient producing a viable electronic packaging material system for high temperature applications. This paper presents a more detailed description of this packaging system including prototype low power packages and circuit boards based on HTCC alumina and Pt metallization for 500°C and other harsh environment applications. The key technical considerations for chip-level packaging and circuit board assembly, including materials and processes for 500 °C durable wire-bonding and SiC die attach, and integration of multi-chip circuit boards, are presented. Experimental test results of this packaging approach applied to SiC integrated circuits at 500 °C and 700°C are discussed as well.

High temperature↗

NASA NTRSDate not supplied

Pt/HTCC Alumina based Electronic Packaging System and Integration Processes for High Temperature Harsh Environment Applications

electronic packaging↗

DOE OSTI2022

Experimental validation of multiphysics model simulations of the thermal response of a cement clinker rotary kiln at laboratory scale

Abstract An increasing demand for buildings, transportation systems and civil infrastructure development has driven expansion of cement consumption world‐wide, producing a significant increase in related global energy demand. With approximately 7% of the world‐wide industrial energy consumption (10.7 exajoules [EJ]), the cement industry is the third most energy intensive industrial processes and a key component for concrete, the most consumed composite material in the global construction industry. In cement manufacturing, the cement kiln accounts for most of the energy consumption in the production process. As the heart of a cement plant, the cement kiln is where the kiln feed primarily containing calcium oxide (CaO), silica (SiO 2 ), alumina (Al 2 O 3 ), and iron (Fe 2 O 3 ) are thermally and chemically transformed into clinker minerals. The presented work developed a multiphysics model, designed and built a laboratory‐scale rotary cement clinker kiln, and produced cement clinker at laboratory‐scale. The model was developed to study the interaction between the various thermal, fluid dynamic and chemical interactions involved in the sintering process used to form Portland cement clinker in an effort to reduce energy use. The analytical model was validated through experimental testing using a unique laboratory‐scale rotary cement kiln developed during the investigation. Also demonstrated was the feasibility of producing clinker at laboratory scale. This modeling and lab scale tests were designed to better understand the clinker sintering process so that operational and quality decisions can be made to optimize energy consumption without compromising cement clinker quality. The computational fluid dynamics modeling was developed in COMSOL Multiphysics 6.0. The characteristics of the combustion fluid flow, concentration of species, temperature and heat transfer were studied for a turbulent flow of methane (CH 4 ) gas and oxygen (O 2 ). Theory suggests that heat transfer impacts the cement production process but the multiphysics model more accurately describes the convection, conduction, and radiant heat transfer in the kilning process and thus allows for a better understanding of the energy exchange driving the chemical reactions that produce Portland cement. Clinker minerals were formed because of appropriate burning conditions implemented during experimental model validation.

Tabares, Juan David↗

DOE OSTI2017

Plasmonic nanohole array for enhancing the SERS signal of a single layer of graphene in water

In this study, we numerically design and experimentally test a SERS-active substrate for enhancing the SERS signal of a single layer of graphene (SLG) in water. The SLG is placed on top of an array of silver-covered nanoholes in a polymer and is covered with water. Here we report a large enhancement of up to 2×10 5 in the SERS signal of the SLG on the patterned plasmonic nanostructure for a 532nm excitation laser wavelength. We provide a detailed study of the light-graphene interactions by investigating the optical absorption in the SLG, the density of optical states at the location of the SLG, and the extraction efficiency of the SERS signal of the SLG. Our numerical calculations of both the excitation field and the emission rate enhancements support the experimental results. We find that the enhancement is due to the increase in the confinement of electromagnetic fields on the location of the SLG that results in enhanced light absorption in the graphene at the excitation wavelength. We also find that water droplets increase the density of optical radiative states at the location of the SLG, leading to enhanced spontaneous emission rate of graphene at its Raman emission wavelengths.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Prototypes of Nonrelativistic Spin Splitting and Polarization in Symmetry Broken Antiferromagnets

Antiferromagnets that break both space-time reversal and translation-spin-rotation symmetries were recently predicted [L.-D. Yuan, Z. Wang, J.-W. Luo, E. I. Rashba, and A. Zunger, Phys. Rev. B 102, 014422 (2020)] to possess splitting between the otherwise spin-degenerate energy bands even without the relativistic spin-orbit coupling (SOC). Here, we point out that such nonrelativistic spin splitting (NRSS)—in particular, “spin splitting type 4” (SST-4) symmetry-broken antiferromagnets—can be divided into subgroups having distinct patterns of spin splitting and spin textures, depending on additional auxiliary symmetries of spin interconversion and polarity. These SST-4 subgroups include the 𝛼-type (no spin-interconverting symmetry) having spin splitting at the Brillouin zone center, as well as the 𝛽 subgroup in which a rotation symmetry is applied and determines the alternating spin texture and the 𝛾 subgroup having exclusively reflection spin-interconverting symmetry. Unlike ferrimagnets, the 𝛼-type compounds are shown to have tiny net magnetization at finite temperature and thus avoid the adverse effect of the stray field. The 𝛼 and 𝛽 subgroups can be either polar or nonpolar, whereas the 𝛾 subgroup is polar only, providing a basis for possible switching by external fields. The combination of NRSS-enabling and auxiliary symmetries is used here as a filter for identifying previously synthesized compounds as specific prototypes. Their characteristic splitting and spin polarization are calculated by density functional theory to the benefit of potential future experimental testing. Interesting results are as follows: (i) SOC-independent NRSS can exceed the magnitude of the SOC-induced Rashba and Dresselhaus spin splitting in semiconductors. (ii) Examples of predicted 𝛼-type insulating compounds include BiCrO 3 (nonpolar) and Mn 2 ⁢ScSbO 6 (polar), the latter having spin splitting of 158 meV and 160 meV in the valence and conduction bands, respectively. (iii) The 𝛽-type (Cu 2 ⁢Y 2 ⁢O 5 and FeF 2 ) and 𝛾-type compounds (Mn 4 ⁢Nb 2 ⁢O 9 and FeScO 3 ) are distinguished both by their auxiliary symmetries and polarity. The spin textures of 𝛾-type compounds are mirror reflected with spin degeneracy of the wave vectors on that mirror. These observations will likely broaden the experimental playing field of NRSS physics significantly.

antiferromagnets↗