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DOE OSTI2024

Dynamics and phases of nonunitary Floquet transverse-field Ising model

Inspired by current research on measurement-induced quantum phase transitions, we analyze the nonunitary Floquet transverse-field Ising model with complex nearest-neighbor couplings and complex transverse fields. Unlike its unitary counterpart, the model shows a number of steady phases, stable to integrability-breaking perturbations. Some phases have robust edge modes and/or spatiotemporal long-range orders in the bulk. The transitions between the phases have extensive entanglement entropy, whose scaling with the system size depends on the number of the real quasiparticle modes in the spectrum at the transition. In particular, the volume-law scaling appears on some critical lines, protected by pseudo-Hermiticity. Both the scaling of entanglement entropy in steady states and the evolution after a quench are compatible with the non-Hermitian generalization of the quasiparticle picture of Calabrese and Cardy at least qualitatively. Published by the American Physical Society 2024

Su, Lei (ORCID:0009000455290786)↗

DOE OSTI2026

Phase Diagrams and Piezoelectric Properties of Wurtzite Al1-x-yScxGdyN Heterostructural Alloys

Ternary nitride alloys based on wurtzite AlN are a promising platform to realize functional materials, particularly ferroelectrics and optical emitters, that can smoothly integrate with conventional microelectronics. Here, a strategic design is presented to enable multifunctional materials by substituting multiple elements into AlN to create quaternary nitride alloys. By combining computational predictions and combinatorial thin film synthesis, the phase diagram of these quaternary Al-Sc-Gd-N alloys (or pseudo-ternary heterostructural AlN-ScN-GdN alloys) is successfully predicted as a function of effective temperature, and we experimentally grow Al1-x-xScxGdyN thin films for the first time. It is revealed that Al1-x-xScxGdyN crystallizes in a wurtzite-derived structure for X + y <~ 0.35, consistent with the calculated phase diagram. The computational investigation explores whether co-substitution induces cooperative effects on these alloys' piezoelectric and ferroelectric properties, finding that it is beneficial for reducing the polarization switching barrier. We calculate that Al1-x-xScxGdyN thin films should display ferroelectric switching. This is supported by our experimental measurements of a high optical bandgap, enhanced piezoelectric coefficient, and a change in the calculated polarization switching mechanism, and we achieve preliminary ferroelectric switching that experimentally realizes the prediction. Overall, our work sets the foundation toward quaternary wurtzite-nitride-based multifunctional materials, including piezoelectrics, ferroelectrics, and possibly even multiferroics.

36 MATERIALS SCIENCE↗

NASA NTRS1992

Growth and characterization of binary and pseudo-binary 3-5 compounds exhibiting non-linear optical behavior. Undergraduate research opportunities in microgravity science and technology

In line with the specified objectives, a Bridgman-type growth configuration in which unavoidable end effects - conventionally leading to growth interface relocation - are compensated by commensurate input-power changes is developed; the growth rate on a microscale is predictable and unaffected by changes in heat transfer conditions. To permit quantitative characterization of the growth furnace cavity (hot-zone), a 3-D thermal field mapping technique, based on the thermal image, is being tested for temperatures up to 1100 C. Computational NIR absorption analysis was modified to now permit characterization of semi-insulating single crystals. Work on growth and characterization of bismuth-silicate was initiated. Growth of BSO (B12SiO20) for seed material by the Czochralski technique is currently in progress. Undergraduate research currently in progress includes: ground based measurements of the wetting behavior (contact angles) of semiconductor melts on substrates consisting of potential confinement materials for solidification experiments in a reduced gravity environment. Hardware modifications required for execution of the wetting experiments in a KC-135 facility are developed.

Witt, August F.↗

NASA NTRS2002

Mountain-Top-to-Mountain-Top Optical Link Demonstration

A mountain-top-to-mountain-top optical communications demonstration was conducted between the JPL Table Mountain Facility (TMF), Wrightwood, California, and Strawberry Peak (SP), Lake Arrowhead, California, during the months of August and September of 2000. The link was nearly horizontal at an altitude of 2 km and spanned a range of 46.8 km. A 780-nm multibeam beacon broadcast from TMF was received by the JPL Optical Communications Demonstrator (OCD) located at SP. The received beacon was utilized as a pointing reference to retransmit an 852-nm communications laser beam, modulated at 400 Mb/s by a PN7 pseudo-random bit stream (PRBS) sequence. The long atmospheric path resulted in atmospheric-turbulence-induced angle-of-arrival fluctuations of the beacon at the OCD aperture. A .ne-steering control loop was used to track the resulting beacon centroid motion and update the pointing of the communications laser beam transmitted from SP to TMF. Fried parameters, or r0, inferred from focal spot sizes received at SP were 4 to 5 cm whereas, using the spot sizes received at TMF, they were 2 to 3 cm. In both cases, theory predicts larger r0 values. The predicted angle-of-arrival fluctuations compare well with measured rms displacements exhibited by the focal spots at either end of the link. An uncompensated error of ~1.1 rad in the x-axis and ~2 rad in the y-axis was obtained using centroid data logged by the OCD. Average bit-error rates of 10-5 were recorded for extended periods of time. An atmospheric coherence length r0 of 3 to 5 cm was inferred using the focal-plane spot size measured on the CCD tracking sensor and compared to a predicted value of 5 to 7 cm using reasonable atmospheric models. The irradiance bounds required for the CCD tracking sensor to perform centroiding was found to range from 2000 to 3000 integrated pixel counts, although a more reliable range was 600 to 3000, indicating a dynamic range of 6 to 11 dB. The motion of the spot on the focal plane was also recorded and yielded rms angle-of-arrival-induced focal-plane displacement of 9 to 11 m, compared to a predicted value of 7.8 to 11 m. The irradiance measurements made with the OCD clearly indicate that best tracking performance is obtained when the mean received signal is 2000 to 2200 counts. The best tracking performance resulted in an rms uncompensated error of 1.1 rad. The uncompensated error appeared to increase with either an increase or decrease in mean beacon-signal level. The rms uncompensated error determined by deriving the beacon displacement power spectral density from the beacon centroid-versustime data and the rejection function of the control loop yielded a higher value of 3.4 rad.

Biswas, A.↗

DOE OSTI2026

Spin reorientations in structurally metastable, disordered, and hexagonal Cr 7 ⁢Te 8

Vapor deposited two-dimensional Cr 7 ⁢Te 8 displays unusual temperature dependent Hall effect properties, including a room-temperature anomalous Hall effect, sign reversals of the Hall resistivity on cooling, and a peak in the Hall resistivity at low temperatures. The two-dimensional Cr 7⁢ Te 8 heterostructures that form the basis of these measurements are hexagonal in structure. We study the magnetic and structural properties of bulk Cr 7 ⁢Te 8 synthesized by quenching from 1000⁢°C with the goal of relating the magnetic, structural, and electronic properties. This quenched phase is metastable, hexagonal, and displays different magnetic properties from the slow-cooled and more thermodynamically stable monoclinic phase. High-resolution x-ray diffraction of the quenched hexagonal phase finds a first-order transition to a lower symmetry monoclinic phase on heating above ∼550 K. Magnetic susceptibility measurements of the quenched hexagonal phase reveal ferromagnetic ordering above room temperature, along with the two distinct transitions at ∼220 K and ∼70 K. Through neutron diffraction studies, we find the ∼220 K anomaly is a spin reorientation transition of the ferromagnetically aligned magnetic moments and the ∼70K feature represents a transition from a high-temperature ferromagnet to a low-temperature antiferromagnet. We suggest that these magnetic transitions are related to changes in the unit-cell dimensions and are connected to the temperature-dependent Hall resisitivity studied in two-dimensional heterostructures. This implies a link between structural, magnetic, and electronic properties in the “pseudo” two-dimensional chromium tellurides.

Chemical synthesis↗

NASA NTRS1993

Incompressible Navier-Stokes Calculations in Pump Flows

Flow through pump components, such as the SSME-HPFTP Impeller and an advanced rocket pump impeller, is efficiently simulated by solving the incompressible Navier-Stokes equations. The solution method is based on the pseudo compressibility approach and uses an implicit-upwind differencing scheme together with the Gauss-Seidel line relaxation method. The equations are solved in steadily rotating reference frames and the centrifugal force and the Coriolis force are added to the equation of motion. Current computations use one-equation Baldwin-Barth turbulence model which is derived from a simplified form of the standard k-epsilon model equations. The resulting computer code is applied to the flow analysis inside an 11-inch SSME High Pressure Fuel Turbopump impeller, and an advanced rocket pump impeller. Numerical results of SSME-HPFTP impeller flow are compared with experimental measurements. In the advanced pump impeller, the effects of exit and shroud cavities are investigated. Flow analyses at design conditions will be presented.

Kiris, Cetin↗

NASA NTRS2023

Interchange Reconnection Dynamics in A Solar Coronal Pseudo-Streamer

Context. The generation of the slow solar wind remains an open problem in heliophysics. One of the current theories among those aimed at explaining the injection of coronal plasma in the interplanetary medium is based on interchange reconnection. It assumes that the exchange of magnetic connectivity between closed and open fields allows the injection of coronal plasma in the interplanetary medium to travel along the newly reconnected open field. However, the exact mechanism underlying this effect is still poorly understood. Aims. Our objective is to study this scenario in a particular magnetic structure of the solar corona: a pseudo-streamer. This topological structure lies at the interface between open and closed magnetic field and is thought to be involved in the generation of the slow solar wind. Methods. We performed innovative 3D magnetohydrodynamic (MHD) simulations of the solar corona with a pseudo-streamer, using the Adaptively Refined MHD Solver (ARMS). By perturbing the quasi-steady ambient state with a simple photospheric, large-scale velocity flow, we were able to generate a complex dynamics of the open-and-closed boundary of the pseudo-streamer. We studied the evolution of the connectivity of numerous field lines to understand its precise dynamics. Results. We witnessed different scenarios of opening of the magnetic field initially closed under the pseudo-streamer: one-step interchange reconnection dynamics, along with more complex scenarios, including a coupling between pseudo-streamer and helmet streamer, as well as back-and-forth reconnections between open and closed connectivity domains. Finally, our analysis revealed large-scale motions of a newly opened magnetic field high in the corona that may be explained by slipping reconnection. Conclusions. By introducing a new analysis method for the magnetic connectivity evolution based on distinct closed-field domains, this study provides an understanding of the precise dynamics underway during the opening of a closed field, which enables the injection of closed-field, coronal plasma in the interplanetary medium. Further studies shall provide synthetic observations for these diverse outgoing flows, which could be measured by Parker Solar Probe and Solar Orbiter.

magnetic fields↗

DOE OSTI2023

Purification and Fractionation of Lignin via ALPHA: Liquid–Liquid Equilibrium for the Lignin–Acetic Acid–Water System

In order to effectively practice the Aqueous Lignin Purification with Hot Agents (ALPHA) process for lignin purification and fractionation, the temperatures and feed compositions where regions of liquid–liquid equilibrium (LLE) exist must be identified. To this end, pseudo-ternary phase diagrams for the lignin–acetic acid–water system were mapped out at 45-95 °C and various solvent: feed lignin mass ratios (S:F). For a given temperature, the accompanying SL (solid–liquid), SLL (solid–liquid–liquid), and one-phase regions were also located. For the first time, ALPHA using acetic acid (AcOH)–water solutions was applied to a lignin recovered via the commercial LignoBoost process. Additionally to determining tie-line compositions for the two regions of LLE that were discovered, the distribution of lignin and key impurities (the latter can negatively impact lignin performance for materials applications) between the two liquid phases was also measured. As a representative example, lignin isolated in the lignin-rich phase was reduced 7x in metals and 4x in polysaccharides by using ALPHA with a feed solvent composition of 50-55% AcOH and an S:F of 6:1, with said lignin being obtained at a yield of 50-70% of the feed lignin and having a molecular weight triple that of the feed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Drivers of Cloud Condensation Nuclei in the Eastern North Atlantic as Observed at the ARM Site

Abstract Seven years of data collected at the Atmospheric Radiation Measurement's Eastern North Atlantic (ENA) site are analyzed to understand the controls of Cloud Condensation Nuclei (CCN) concentrations in the region. Day‐night differences in the aerosol data as segregated by wind direction demonstrate the aerosol observations to be impacted by local emissions when the wind direction (wdir) is between 90° and 310° (measured clockwise from the North where air is coming from). Data collected during marine conditions (wdir <90° or wdir >310°) show the CCN concentrations to be higher in the summer months as compared to the winter months. CCN budget analysis revealed advection and precipitation scavenging being primarily responsible for modulating the CCN concentrations at the site on monthly timescales, with rain rates driving the precipitation scavenging term. High (greater than 75th percentile) and low (lower than 25th percentile) CCN events were identified for each month to characterize the sub‐monthly variability of CCN concentrations. Low CCN events had thicker clouds, stronger rain rates, and lower reanalysis reported free‐tropospheric aerosol pseudo number concentration at the ENA site as compared to the high CCN events. Analysis of satellite data of air‐parcels 48 hr prior to their arrival at the ENA site demonstrated the air parcels during low CCN events to encounter higher cloudiness, stronger rain rates, and higher cloud top heights as compared to the high CCN events. The results presented herein provide key constraints for model evaluation studies and climatological studies conducted at the ENA site.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS2015

Validation of EO-1 Hyperion and Advanced Land Imager Using the Radiometric Calibration Test Site at Railroad Valley, Nevada

The Earth-Observing One (EO-1) satellite was launched in 2000. Radiometric calibration of Hyperion and the Advanced Land Imager (ALI) has been performed throughout the mission lifetime using various techniques that include ground-based vicarious calibration, pseudo-invariant calibration sites, and also the moon. The EO-1 mission is nearing its useful lifetime, and this work seeks to validate the radiometric calibration of Hyperion and ALI from 2013 until the satellite is decommissioned. Hyperion and ALI have been routinely collecting data at the automated Radiometric Calibration Test Site [RadCaTS/Railroad Valley (RRV)] since launch. In support of this study, the frequency of the acquisitions at RadCaTS has been significantly increased since 2013, which provides an opportunity to analyze the radiometric stability and accuracy during the final stages of the EO-1 mission. The analysis of Hyperion and ALI is performed using a suite of ground instrumentation that measures the atmosphere and surface throughout the day. The final product is an estimate of the top-of-atmosphere (TOA) spectral radiance, which is compared to Hyperion and ALI radiances. The results show that Hyperion agrees with the RadCaTS predictions to within 5% in the visible and near-infrared (VNIR) and to within 10% in the shortwave infrared (SWIR). The 2013-2014 ALI results show agreement to within 6% in the VNIR and 7.5% in the SWIR bands. A cross comparison between ALI and the Operational Land Imager (OLI) using RadCaTS as a transfer source shows agreement of 3%-6% during the period of 2013-2014.

Czapla-Myers, Jeffrey↗

NASA NTRS2011

SPoRT's Participation in the GOES-R Proving Ground Activity

The next generation geostationary satellite, GOES-R, will carry two new instruments with unique atmospheric and surface observing capabilities, the Advanced Baseline Imager (ABI) and the Geostationary Lightning Mapper (GLM), to study short-term weather processes. The ABI will bring enhanced multispectral observing capabilities with frequent refresh rates for regional and full disk coverage to geostationary orbit to address many existing and new forecast challenges. The GLM will, for the first time, provide the continuous monitoring of total lightning flashes over a hemispherical region from space. NOAA established the GOES-R Proving Ground activity several years ago to demonstrate the new capabilities of these instruments and to prepare forecasters for their day one use. Proving Ground partners work closely with algorithm developers and the end user community to develop and transition proxy data sets representing GOES-R observing capabilities. This close collaboration helps to maximize refine algorithms leading to the delivery of a product that effectively address a forecast challenge. The NASA Short-term Prediction Research and Transition (SPoRT) program has been a participant in the NOAA GOES-R Proving Ground activity by developing and disseminating selected GOES-R proxy products to collaborating WFOs and National Centers. Established in 2002 to demonstrate the weather and forecasting application of real-time EOS measurements, the SPoRT program has grown to be an end-to-end research to operations activity focused on the use of advanced NASA modeling and data assimilation approaches, nowcasting techniques, and unique high-resolution multispectral data from EOS satellites to improve short-term weather forecasts on a regional and local scale. Participation in the Proving Ground activities extends SPoRT s activities and taps its experience and expertise in diagnostic weather analysis, short-term weather forecasting, and the transition of research and experimental data to operational decision support systems like NAWIPS, AWIPS, AWIPS2, and Google Earth. Recent SPoRT Proving Ground activities supporting the development and use of a pseudo GLM total lightning product and the transition of the AWG s Convective Initiation (CI) product, both of which were available in AWIPS and AWIPS II environments, by forecasters during the Hazardous Weather Testbed (HWT) Spring Experiment. SPoRT is also providing a suite of SEVIRI and MODIS RGB image products, and a high resolution composite SST product to several National Centers for use in there ongoing demonstration activities. Additionally, SPoRT has involved numerous WFOs in the evaluation of a GOES-MODIS hybrid product which brings ABI-like data sets in front of the forecaster for everyday use. An overview of this activity will be presented at the conference.

Jedlovec, Gary↗

DOE OSTI2023

Americium Oxalate: An Experimental and Computational Investigation of Metal–Ligand Bonding

A novel actinide-containing coordination polymer, [Am(C 2 O 4 )(H 2 O) 3 Cl] (Am-1), has been synthesized and structurally characterized. The crystallographic analysis reveals that the structure is two-dimensional and comprised of pseudo-dimeric Am 3+ nodes that are bridged by oxalate ligands to form sheets. Each metal center is nine-coordinate, forming a distorted capped square antiprism geometry with a C 1 symmetry, and features bound oxalate, aqua, and chloro ligands. The Am 3+ –ligand bonds were probed computationally using the quantum theory of atoms in molecules nd natural localized molecular orbital approaches to investigate the underlying mechanisms and hybrid atomic orbital contributions therein. The analyses indicate that the bonds within Am-1 are predominantly ionic and the 5f shell of the Am 3+ metal centers does not add a significant covalent contribution to the bonds. Further, our bonding assessment is supported by measurements on the optical properties of Am-1 using diffuse reflectance and photoluminescence spectroscopies. The position of the principal absorption band at 507 nm ( 5 L 6' ← 7 F 0' ) is notable because it is consistent with previously reported americium oxalate complexes in solution, indicating similarities in the electronic structure and ionic bonding. Compound Am-1 is an active phosphor, featuring strong bright-blue oxalate-based luminescence with no evidence of metal-centered emission.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2018

WFIRST Coronagraph Detector Trap Modeling Results and Improvements

The WFIRST coronagraph is being designed to detect and characterize mature exoplanets through the starlight reflected from their surfaces and atmospheres. The light incident on the detector from these distant exoplanets is estimated to be on the order of a few photons per pixel per hour. To measure such small signals, the project has baselined the CCD201 detector made by e2v, a low-noise and high-efficiency electron-multiplying charge-coupled device (EMCCD), and has instituted a rigorous test and modeling program to characterize the device prior to flight. An important consideration is detector performance degradation over the proposed mission lifetime due to radiation exposure in space. To quantify this estimated loss in performance, the project has built a detector trap model that takes into account detailed trap interactions at the sub-pixel level, including stochastic trap capture and release, and the deferment of charge into subsequent pixels during parallel and serial clocking of the pseudo-two-phase CCD201 device. This paper describes recent detector trap model improvements and modeling results.

Holland, Andrew↗

NASA NTRS2010

Wavefront Control and Image Restoration with Less Computing

PseudoDiversity is a method of recovering the wavefront in a sparse- or segmented- aperture optical system typified by an interferometer or a telescope equipped with an adaptive primary mirror consisting of controllably slightly moveable segments. (PseudoDiversity should not be confused with a radio-antenna-arraying method called pseudodiversity.) As in the cases of other wavefront- recovery methods, the streams of wavefront data generated by means of PseudoDiversity are used as feedback signals for controlling electromechanical actuators of the various segments so as to correct wavefront errors and thereby, for example, obtain a clearer, steadier image of a distant object in the presence of atmospheric turbulence. There are numerous potential applications in astronomy, remote sensing from aircraft and spacecraft, targeting missiles, sighting military targets, and medical imaging (including microscopy) through such intervening media as cells or water. In comparison with prior wavefront-recovery methods used in adaptive optics, PseudoDiversity involves considerably simpler equipment and procedures and less computation. For PseudoDiversity, there is no need to install separate metrological equipment or to use any optomechanical components beyond those that are already parts of the optical system to which the method is applied. In Pseudo- Diversity, the actuators of a subset of the segments or subapertures are driven to make the segments dither in the piston, tilt, and tip degrees of freedom. Each aperture is dithered at a unique frequency at an amplitude of a half wavelength of light. During the dithering, images on the focal plane are detected and digitized at a rate of at least four samples per dither period. In the processing of the image samples, the use of different dither frequencies makes it possible to determine the separate effects of the various dithered segments or apertures. The digitized image-detector outputs are processed in the spatial-frequency (Fourier-transform) domain to obtain measures of the piston, tip, and tilt errors over each segment or subaperture. Once these measures are known, they are fed back to the actuators to correct the errors. In addition, measures of errors that remain after correction by use of the actuators are further utilized in an algorithm in which the image is phase-corrected in the spatial-frequency domain and then transformed back to the spatial domain at each time step and summed with the images from all previous time steps to obtain a final image having a greater signal-to-noise ratio (and, hence, a visual quality) higher than would otherwise be attainable.

Lyon, Richard G.↗

DOE OSTI2023

Cluster-Spin-Glass Magnetic Behavior and Morphology in the Coordination Polymer Alloys Fe y Co 1– y BTT

We report the synthesis of a series of pseudo-1D coordination polymer (CP) materials with the formula Fe y Co 1–y BTT (BTT = 1,3,5-benzenetrithiolate). These materials were structurally characterized by PXRD Rietveld, EXAFS, and PDF analyses, revealing that the CP superstructure enables a continuous and isomorphous alloy between the two homometallic compounds. Lower Fe loadings exhibit emergent spin glass magnetic behavior, such as memory effects and composition-dependent spin glass response time constants ranging from 6.9 × 10 –9 s to 1.8 × 10 –6 s. These data are consistent with the formation of spin clusters within the lattice. The magnetic behavior in these materials was modeled via replica exchange Monte Carlo simulation, which provides a good match for the experimentally measured spin glassing and magnetic phase transitions. Furthermore, these findings underscore how the rigid superstructure of CP and MOF scaffolds can enable the systematic tuning of physical properties, such as the spin glass behavior described here.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Carrier Recombination Dynamics of Surface-Passivated Epitaxial (100)Ge, (110)Ge, and (111)Ge Layers by Atomic Layer Deposited Al2O3

Germanium (Ge) and its heterostructures with compound semiconductors offer a unique optoelectronic functionality due to its pseudo-bandgap nature, that can be transformed to a direct bandgap material by providing strain and/or mixing with tin. Moreover, two crystal surfaces, (100)Ge and (110)Ge, that are technologically important for ultralow power fin or nanosheet transistors, could offer unprecedented properties with reduced surface defects after passivating these surfaces by atomic layer deposited (ALD) dielectrics. In this work, the crystallographically oriented epitaxial Ge/AlAs heterostructures were grown and passivated with ALD Al2O3 dielectrics, and the microwave photoconductive decay (u-PCD) technique was employed to evaluate carrier lifetimes at room temperature. The X-ray photoelectron spectroscopy analysis reveals no role of orientation effect in the quality of the ALD Al2O3 dielectric on oriented Ge layers. The carrier lifetimes measured using the u-PCD technique were benchmarked against unpassivated Ge/AlAs heterostructures. Excitation wavelengths of 1500 and 1800 nm with an estimated injection level of ~10^13 cm-3 were selected to measure the orientation-specific carrier lifetimes. The carrier lifetime was increased from 390 ns to 565 ns for (100)Ge and from 260 ns to 440 ns for (110)Ge orientations with passivation, whereas the carrier lifetime is almost unchanged for (111)Ge after passivation. This behavior indicates a strong dependence of the measured lifetime on surface orientation and surface passivation. The observed increase (>1.5x) in lifetime with Al2O3-passivated (100)Ge and (110)Ge surfaces is due to the lower surface recombination velocity compared to unpassivated Ge/AlAs heterostructures. The enhancement of carrier lifetime from passivated Ge/AlAs heterostructures with (100)Ge and (110)Ge surface orientations offers a path for the development of nanoscale transistors due to the reduced interface state density.

Al2O3↗

DOE OSTI2025

Evaluation of New Additions to OLI Software in Predicting Mercuric and Mercurous Species in Liquid Waste Operations

Speciation of mercury during the pretreatment steps of tank waste processing is critical to successful mercury removal prior to vitrification during Liquid Waste Operations (LWO) at SRS. OLI software has been used to predict mercury speciation and activity throughout LWO. The OLI software operates based on a thermodynamic framework called the Mixed Solvent Electrolyte (MSE) framework. The MSE framework allows prediction in theoretically infinitely dilute to concentrated mixtures (e.g., purely solute solutions). Before modification to the MSE framework databanks, certain critical mercury species were missing in the MSE databank, and some thermodynamic data needed to be updated for the OLI software to accurately predict mercury chemical species in SRS waste tanks. To better reflect streams across LWO, new mercury species were integrated into the MSE database. To evaluate the changes to the OLI MSE framework per the Technical Task Request (TTR) and the Task Technical and Quality Assurance Plan (TTQAP), waste stream compositions from Tanks 38, 43, and Tank 50 decontaminated salt solution (DSS) were used as model inputs. Models were developed and executed using both the old and new databases. Compositional analyses from caustic Tank 50 DSS and caustic Tanks 38 and 43 were used as the input streams. These streams represent the most comprehensive chemical data sets where both mercury and tank constituents were measured together. Results for Tank 50 DSS predict HgO as the predominant species in both databases. Both methyl and dimethyl Hg species are present when the new database is ‘on’ and are not predicted with the new database turned ‘off’. The new database predicts a greater amount of HgO and a greater fraction of it in the solid phase. Pourbaix diagrams (potential vs. pH) generated for each Tank 50 DSS were identical regardless of which database was used. Elemental Hg and HgO were predicted in the water stable region under basic conditions. Tanks 38 and 43 follow similar trends as the Tank 50 DSS models. Unlike Tanks 38 and 50 DSS, the Tank 43 Pourbaix plot shows a region of stability for an aqueous HgOHCO3 - species between approximately pH 7-11. In all streams, when MeHg+ is included in the inputs, the new database predicts aqueous MeHgOH as the dominant species. If elemental or dimethyl mercury is in the waste stream, the new database model predicts they are unchanged and remain in those states and quantities. Additionally, the total mercury values are reported for both the measured input data and the OLI output data for all considered tanks. The summary indicates that the percentage error between the measured and calculated values is less than 1% in all cases The reconciliations and generation of the Pourbaix diagrams for Tank 50 DSS took approximately ten times longer with the new database ‘on’. In addition, over the course of that time, models with the new database ‘on’ were more likely to crash or display an error. Some modest performance improvements were noted when modeling with an i7 processor versus an i5. An example error is found in Appendix A. Furthermore, Appendix B provides V&V for two chemical systems analyzed with the OLI software, results were satisfactory. It is recommended to utilize the new databases (i.e., HCO.ddb and SR-Hg.ddb) in future Savannah River Mission Completion applications of OLI to represent pseudo steady-state. Furthermore, the integration and utilization of the new databases (i.e., HCO.ddb and SR-Hg.ddb) in modeling applications (e.g., Aspen) is also recommended.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

NASA NTRS1998

High Temperature Mechanical Characterization of Ceramic Matrix Composites

A high temperature mechanical characterization laboratory has been assembled at NASA Lewis Research Center. One contribution of this work is to test ceramic matrix composite specimens in tension in environmental extremes. Two high temperature tensile testing systems were assembled. The systems were assembled based on the performance and experience of other laboratories and meeting projected service conditions for the materials in question. The systems use frames with an electric actuator and a center screw. A PC based data acquisition and analysis system is used to collect and analyze the data. Mechanical extensometers are used to measure specimen strain. Thermocouples, placed near the specimen, are used to measure the specimen gage section temperature. The system for testing in air has a resistance element furnace with molybdenum disilicide elements and pneumatic grips with water cooling attached to hydraulic alignment devices. The system for testing in an inert gas has a graphite resistance element furnace in a chamber with rigidly mounted, water cooled, hydraulically actuated grips. Unidirectional SiC fiber reinforced reaction bonded Si3N4 and triaxially woven, two dimensional, SiC fiber reinforced enhanced SiC composites were tested in unidirectional tension. Theories for predicting the Young's modulus, modulus near the ultimate strength, first matrix cracking stress, and ultimate strength were applied and evaluated for suitability in predicting the mechanical behavior of SiC/RBSN and enhanced SiC/SiC composites. The SiC/RBSN composite exhibited pseudo tough behavior (increased area under the stress/strain curve) from 22 C to 1500 C. The rule of mixtures provides a good estimate of the Young's modulus of the SiC/RBSN composite using the constituent properties from room temperature to 1440 C for short term static tensile tests in air or nitrogen. The rule of mixtures significantly overestimates the secondary modulus near the ultimate strength. The ACK theory provides the best approximation of the first matrix cracking stress when residual stresses are ignored. The theory of Cao and Thouless, based on Weibull statistics, gave the best prediction for the composite ultimate strength. The enhanced SiC/SiC composite exhibited nonlinear stress/strain behavior from 24 C to 1370 C in air with increased ultimate strain when compared to monolithic SiC. The theory of Yang and Chou with the assumption of a frictional fiber/matrix interface provided the best estimate of the Young's modulus. The theory of Cao and Thouless gave the best estimate for the ultimate strength.

Gyekenyesi, John Z.↗