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Molecular Modeling and Experimental Study of Nonlinear Optical Compounds: Mono-Substituted Derivatives of Dicyanovinylbenzene

A search for potential nonlinear optical (NLO) compounds has been performed using the Cambridge Structural Database and molecular modeling. We have studied a series of mono-substituted derivatives of dicyanovinylbenzene as the NLO properties of one of its derivatives (o-methoxy-dicyanovinylbenzene, DIVA) were described earlier. The molecular geometry in the series of the compounds studied was investigated with an X- ray analysis and discussed along with results of molecular mechanics and ab initio quantum chemical calculations. The influence of crystal packing on the molecular planarity has been revealed. Two new compounds from the series studied were found to be active for second harmonic generation (SHG) in the powder. The measurements of SHG efficiency have shown that the o-F- and p-Cl-derivatives of dicyanovinylbenzene are about 10 and 20- times more active than urea, respectively. The peculiarities of crystal structure formation in the framework of balance between the van der Waals and electrostatic interactions have been discussed. The crystal morphology of DIVA and two new SHG-active compounds have been calculated on the basis of their known crystal structures.

Timofeeva, Tatyana V.↗

Integration of Reference Frames Using VLBI

Very Long Baseline Interferometry (VLBI) has the unique potential to integrate the terrestrial and celestial reference frames through simultaneous estimation of positions and velocities of approx. 40 active VLBI stations and a similar number of stations/sites with sufficient historical data, the position and position stability of approx. 150 well-observed extragalactic radio sources and another approx. 500 sources distributed fairly uniformly on the sky, and the time series of the five parameters that specify the relative orientation of the two frames. The full realization of this potential is limited by a number of factors including the temporal and spatial distribution of the stations, uneven distribution of observations over the sources and the sky, variations in source structure, modeling of the solid/fluid Earth and troposphere, logistical restrictions on the daily observing network size, and differing strategies for optimizing analysis for TRF, for CRF and for EOP. The current status of separately optimized and integrated VLBI analysis will be discussed.

Ma, Chopo↗

Human Factors Assessment of Respiratory Support Pack (RSP) Cue Card

The Respiratory Support Pack (RSP) is a medical pack onboard the International Space Station (ISS) that contains much of the necessary equipment for providing aid to a conscious or unconscious crewmember in respiratory distress. Inside the RSP lid pocket is a 5.5 by 11 inch paper cue card, which is used by a Crew Medical Officer as the procedure to set up the equipment and deliver oxygen to a crewmember. In training, crewmembers expressed concerns about the readability and usability of the cue card; consequently, updating the cue card was prioritized as an activity to be completed prior to Space Shuttle return-to-flight. The Usability Testing and Analysis Facility at the Johnson Space Center evaluated the current layout of the cue card, and proposed several new cue card designs based on human factors principals. A series of three studies were performed in order to experimentally compare performance with each of the cue card designs. Nonmedically trained personnel used either a redesigned RSP cue card, or the original card to simulate resuscitation (using a mannequin along with the hardware). Time to completion, errors and subjective ratings were recorded. The addition of pictures, colors, borders, and simplification of the flow of information (making minimal changes to the actual procedure content) elicited great benefits during testing. Time to complete RSP procedures was reduced by as much as three minutes with the final cue card design. Detailed results from these studies, as well as general guidelines for cue card design will be discussed.

Whitmore, Mihriban↗

Elliptic-Cylindrical Analytical Flux Rope Model for Magnetic Clouds

In this paper, we present the elliptic-cylindrical analytical flux rope model, which constitutes the first level of complexity above that of a circular-cylindrical geometry. The framework of this series of models was established by Nieves-Chinchilla et al. with the circular-cylindrical analytical flux rope model. The model describes the magnetic flux rope topology with distorted cross section as a possible consequence of the flux rope interaction with the solar wind. In this model, for the first time, a flux rope is completely described by a nonorthogonal geometry. The Maxwell equations can be consistently solved using tensorial analysis, and relevant physical quantities can be derived, such as magnetic fluxes, number of turns, or Lorentz force distribution. The model is generalized in termsof the radial dependence of the poloidal and axial current density components. The circular-cylindrical reconstruction technique has been adapted to the new geometry for a specific case of the model and tested againstan interplanetary coronal mass ejection observed by the Wind spacecraft on 2005 June 12. In this specific case,from the comparative analysis between the circular-cylindrical and elliptic-cylindrical models, the inclusion ofthe cross-section distortion in the 3D reconstruction results in significant changes in the derived axis orientation,size, central magnetic field, magnetic fluxes, and force-freeness. The case studied in this paper exemplifies the useof the model and reconstruction technique developed. Furthermore, the novel mathematical formulation to modelflux ropes in heliophysics paves the way to the inclusion of more complex magnetic field configurations.

CMEs↗

New Determinations of Tides on the North-Western Ross Ice Shelf

New determinations of ocean tides are extracted from high-rate Global Positioning System (GPS) solutions at nine stations sitting on the Ross Ice Shelf. Five are multi-year time series. Three older time series are only 2–3 weeks long. These are not ideal, but they are still useful because they provide the only in situ tide observations in that sector of the ice shelf. The long tide-gauge observations from Scott Base and Cape Roberts are also reanalysed. They allow determination of some previously neglected tidal phenomena in this region, such as third-degree tides, and they provide context for analysis of the shorter datasets. The semidiurnal tides are small at all sites, yet M2 undergoes a clear seasonal cycle, which was first noted by Sir George Darwin while studying measurements from the Discovery expedition. Darwin saw a much larger modulation than we observe, and we consider possible explanations - instrumental or climatic - for this difference.

Antarctic tides↗

GEOS S2S-2_1: The GMAO High Resolution Seasonal Prediction System

A new version of the coupled modeling and analysis system used to produce near real time subseasonal to seasonal forecasts was recently released by the NASA/Goddard Global Modeling and Assimilation Office. The new version runs at higher atmospheric resolution than the previous, (approximately 1/2 degree globally), contains a substantially improved model description of the cryosphere, and includes additional interactive earth system model components (aerosol model). In addition, the Ocean data assimilation system has been replaced with a Local Ensemble Transform Kalman Filter, and now includes the assimilation of along-track sea surface height. Here will describe the new system, along with the plans for the future (GEOS S2S-3_0) which will include a higher resolution ocean model and more interactive earth system model components (interactive vegetation, biomass burning from fires). We will also present results from a series of retrospective seasonal forecasts. Results show significant improvements in surface temperatures over much of the northern hemisphere and a much improved prediction of sea ice extent in both hemispheres. Analysis of the ensemble spread shows improvements relative to the previous system, including generally better reliability. The precipitation forecast skill is comparable to previous S2S systems, and the only tradeoff is an increased "double ITCZ", which is expected as we go to higher atmospheric resolution.

Molod, Andrea↗

What explains the year-to-year variation in growing season timing of boreal black spruce forests?

Amplified climate warming in high latitudes is expected to affect growing season timing of the vast boreal biome. It is unclear whether the presence of permafrost (perennially frozen ground) might have an influence on changes in growing season timing. Here, this study examined how different environmental variables explained, either directly or indirectly, the variation in growing season timing of boreal forest stands with and without permafrost. We expected that environmental variables explaining the variation in growing season timing differed or had different explanatory power depending on permafrost presence or absence. The growing season was delineated from daily gross primary productivity (GPP) time series derived from 40 site-year data of net ecosystem carbon dioxide exchange measured with eddy covariance techniques over five black spruce (Picea mariana [Mill.])-dominated boreal forest stands in North America. In permafrost-free forest stands, a combination of start in canopy ‘green-up’ in spring and the timing of air and soil temperature increasing above freezing explained the start-of-season (SOS GPP ). Results from commonality analysis and structural equation modeling suggest that canopy ‘green-up’ and air temperature directly affected SOS GPP in permafrost-free forest stands. In addition, soil temperature acted as mediator for an indirect effect of air temperature on SOS GPP . In contrast, none of the environmental variables, or their combination, explained the variation in SOS GPP in forest stands with permafrost. The explanatory power of environmental variables was more consistent regarding the end-of-season (EOS GPP ). In both, forest stands with and without permafrost, EOS GPP was directly explained by mean soil water content in the fall and the first day of continuous snowpack formation. A better understanding how environmental variables control SOS GPP and EOS GPP in forest stands with and without permafrost will help to refine parameterizations of the boreal biome in Earth system models.

54 ENVIRONMENTAL SCIENCES↗

Multiphysics modeling of printed surface acoustic wave thermometers

Surface acoustic wave (SAW) transducers are a class of sensors and actuators that operate on the fundamental principle of piezoelectricity. Aerosol jet printing and other additive manufacturing techniques have resulted in the low-cost fabrication of low-power and small-footprint SAW devices that are suitable for sensing in high-temperature and radioactive environments. In this work, we developed a series of temperature-dependent finite element models for a SAW transducer consisting of printed silver interdigitated transducers (IDTs) deposited onto piezoelectric lithium niobate. Modeling accuracy was evaluated experimentally from room temperature to 200 °C using an aerosol-jet-printed SAW thermometer. A time-domain study enabled visualization of the wave propagation and successfully guided the denoising of the scattering parameter measurement. Additionally, frequency-domain models using traditional modal analysis or the unique port boundary condition feature in COMSOL Multiphysics accurately predicted the temperature-driven natural frequency drift in the SAW thermometer. The finite element models developed in this study serve to facilitate the computer-aided design of future SAW transducers for applications in harsh environments.

47 OTHER INSTRUMENTATION↗

Capture Instead of Release: Defect-Modulated Radionuclide Leaching Kinetics in Metal–Organic Frameworks

Comparison of defect-controlled leaching-kinetics modulation of metal–organic frameworks (MOFs) and porous functionalized silica-based materials was performed on the example of a radionuclide and radionuclide surrogate for the first time, revealing an unprecedented readsorption phenomenon. On a series of zirconium-based MOFs as model systems, we demonstrated the ability to capture and retain >99% of the transuranic 241 Am radionuclide after 1 week of storage. Here, we report the possibility of tailoring radionuclide release kinetics in MOFs through framework defects as a function of postsynthetically installed organic ligands including cation-chelating crown ether-based linkers. Based on comprehensive analysis using spectroscopy (EXAFS, UV–vis, FTIR, and NMR), X-ray crystallography (single crystal and powder), and theoretical calculations (nine kinetics models and structure simulations), we demonstrated the synergy of radionuclide integration methods, topological restrictions, postsynthetic scaffold modification, and defect engineering. This combination is inaccessible in any other material and highlights the advantages of using well-defined frameworks for gaining fundamental knowledge necessary for the advancement of actinide-based material development, providing a pathway for addressing upcoming challenges in the nuclear waste administration sector.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗

Measurements of radioxenon activities during periods of gaseous release from an advanced gas-cooled reactor

Activities of radioxenon isotopes are reported from an Advanced Gas-cooled Reactor (AGR) during periods of gaseous release. Xenon isotopes are relevant to the monitoring regime of the Comprehensive Nuclear-Test-Ban Treaty (CTBT). These releases may affect detections from the International Monitoring System (IMS) by influencing the radioxenon background. Time series activity plots have been produced from both in-core monitoring and direct measurement at the point of release using a stack monitor system. Ratio plots using both data sets have been produced with results compared with a commonly chosen nuclear explosion “discrimination line.” The reported results improve the understanding of radionuclide emissions from civil nuclear power plants. This work is being performed as part of the Xenon Environmental Nuclide Analysis at Hartlepool (XENAH) collaboration between the Atomic Weapons Establishment (AWE, UK), EDF Energy (UK), Pacific Northwest National Laboratory (PNNL, USA), and the Swedish Defence Research Agency (FOI).

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Tests of a simple data merging algorithm for the GONG project

The GONG (Global Oscillation Network Group) project proposes to reduce the impact of diurnal variations on helioseismic measurements by making long-term observations of solar images from six sites placed around the globe. The sun will be observed nearly constantly for three years, resulting in the acquisition of l+ terabyte of image data. To use the solar network to maximum advantage, the images from the sites must be combined into a single time series to determine mode frequencies, amplitudes, and line widths. Initial versions of combined, i.e., merged, time series were made using a simple weighted average of data from different sites taken simultaneously. In order to accurately assess the impact of the data merge on the helioseismic measurements, a set of artificial solar disk images was made using a standard solar model and containing a well known set of oscillation modes and frequencies. This undegraded data set and data products computed from it were used to judge the relative merits of various data merging schemes. The artificial solar disk images were subjected to various instrumental and atmospheric degradations, dependent on site and time, in order to create a set of images simulating those likely to be taken at the site. The degraded artificial solar disk images for the six observing sites were combined in various ways to form merged time series of images and mode coefficients. Various forms of a weighted average were used, including an equally-weighted average, an average with weights dependent upon air mass and averages with weights dependent on various quality assurance parameters. Both the undegraded solar disk image time series and several time series made up of various combinations of the degraded solar disk images from the six sites were subjected to standard helioseismic measurement processing. This processing consisted of coordinate remapping, detrending, spherical harmonic transformation, computation of power series for the oscillation mode coefficients, and mode frequency identification. Visual and statistical evaluation of the merged data sets themselves and differences between the merged and undegraded data set shows good agreement between the two data sets. Some slight differences in image scale and registration appear between the undegraded data set and the various merged data sets. In the set of power series made from the mode coefficients of the merged data sets, some power leakage is observed into the background and into slightly lower l-value modes, especially at higher l-value mode frequencies. The results of the comparison of time series and mode oscillation frequencies of the undegraded data with those of the data merged using weighted averages indicate that, at least for p-mode solar oscillations, a weighted average of either the detrended remapped images or the mode coefficients gives good determination of the mode frequencies and adequate-to-good determination of the amplitudes and widths of the mode frequency lines. This conclusion is most advantageous to the analysis of the massive amounts of data to be received by the GONG network.

Williams, W. E.↗

Description and User Instructions for the Quaternion_to_Orbit_v3 Software

For a given inertial frame of reference, the software combines the spacecraft orbits with the spacecraft attitude quaternions, and rotates the body-fixed reference frame of a particular spacecraft to the inertial reference frame. The conversion assumes that the two spacecraft are aligned with respect to the mutual line of sight, with a parameterized time tag. The software is implemented in Python and is completely open source. It is very versatile, and may be applied under various circumstances and for other related purposes. Based on the solid linear algebra analysis, it has an extra option for compensating the linear pitch. This software has been designed for simulation of the calibration maneuvers performed by the two spacecraft comprising the GRAIL mission to the Moon, but has potential use for other applications. In simulations of formation flights, one needs to coordinate the spacecraft orbits represented in an appropriate inertial reference frame and the spacecraft attitudes. The latter are usually given as the time series of quaternions rotating the body-fixed reference frame of a particular spacecraft to the inertial reference frame. It is often desirable to simulate the same maneuver for different segments of the orbit. It is also useful to study various maneuvers that could be performed at the same orbit segment. These two lines of study are more timeand labor-efficient if the attitude and orbit data are generated independently, so that the part of the data that has not been changed can be recycled in the course of multiple simulations.

Strekalov, Dmitry V.↗

Connecting Users and Applications with Po.daac Hosted GHRSST Data

The 80+ GHRSST public datasets represent a rich resource for sea surface temperature research and applications given their time series length, resolution, spatial coverage, varying measurement types and processing levels, and availability in the full spectrum of PO.DAAC tools and services ecosystem. The PO.DAAC has created a publicly accessible recipe suite for the user community to perform straightforward yet powerful computations on GHRSST data using python recipes, Jupyter notebooks, R, Matlab, and the NCO programming language. These recipes include numerical computations for regional and global SST trends, anomaly derivations, EOF analysis, climate signal reproduction, and ocean phenology. For example, one recipe reproduces a famous SST based warming figure from the Fourth National Climate Assessment (USA) while another focuses on quantifying the regional changes in ocean SST phenology. Most are python-based while some contain hybrid calls and leverage the NCO programming interface too. All are available on the PO.DAAC user forum (https://podaac.jpl.nasa.gov/forum/) and/or via the open source NASA GitHub repository (https://github.com/nasa/podaac_tools_and_services). Several are available in the Jupyter notebook framework including podaacypy (https://github.com/nasa/podaacpy), a recipe for GHRSST granule metadata discovery and application, and more recently a Jupyter notebook developed to support data analysis and visualization of a cloud-based Zarr formatted Level 4 MUR dataset in the AWS Open Data Registry. Throughout the summer of 2020, the PO.DAAC intends to add and migrate more of its numerical recipes to the Jupyter notebook framework and publish them on its open source GitHub repository.

Gentemann, Chelle↗

Identifying Meteorologic and Oceanic Conditions Contributing to a Unique Phytoplankton Bloom Occurrence in Micronesia during October 2013

On the first several days of October 2013, daily chlorophyll a (chl a) data acquired by the Moderate Resolution Imaging Spectroradiometer (MODIS) onboard the National Aeronautics and Space Administration (NASA) Aqua satellite detected a marked increase in chlorophyll a concentrations (chl a) in the vicinity of Chuuk Lagoon and the Federated States of Micronesia. Such an increase, likely indicative of a phytoplankton bloom, has not been observed in this location at any other time during the MODIS-Aqua mission, which commenced in 2002 and continues to present. Examination of sea surface wind data from the Modern Era Retrospective analysis for Research and Applications Version 2 (MERRA-2) reanalysis dataset indicated that the region experienced a sequence of alternating elevated and very low wind speed events prior to the observation of the bloom. The influence of the winds can be seen in MERRA-2 sea surface skin temperature data. Elevated windspeeds for several days likely induced a mixing of deeper waters with higher nutrient levels to the surface, which was followed by stratification and phytoplankton growth during low wind intervals and finally transport induced by a brief high windspeed event. Analysis of hourly MERRA-2 maximum windspeed data over a 40-year period indicated that this sequence was climatologically rare.

Remote Sensing↗

Fe protein docking transduces conformational changes to MoFe nitrogenase active site in a nucleotide-dependent manner

The reduction of dinitrogen to ammonia catalyzed by nitrogenase involves a complex series of events, including ATP hydrolysis, electron transfer, and activation of metal clusters for N 2 reduction. Early evidence shows that an essential part of the mechanism involves transducing information between the nitrogenase component proteins through conformational dynamics. Here, millisecond time-resolved hydrogen-deuterium exchange mass spectrometry was used to unravel peptide-level protein motion on the time scale of catalysis of Mo-dependent nitrogenase from Azotobacter vinelandii. Normal mode analysis calculations complemented this data, providing insights into the specific signal transduction pathways that relay information across protein interfaces at distances spanning 100 Å. Together, these results show that conformational changes induced by protein docking are rapidly transduced to the active site, suggesting a specific mechanism for activating the metal cofactor in the enzyme active site.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Tank 27 Solids Disturbance Testing Using M-Star for the Impact of CSMP Usage on Blend Tank Mixing Effectiveness

Savannah River Mission Completion (SRMC) plans to operate Tank 27as a blend tank for future waste disposal operations. It is desirable to avoid additional worker exposure by using the planned commercial submersible mixing pump (CSMP) installations in Risers B2 and B4 to function as the blend pumps for prolonged blend tank operations. The purpose of this task is to evaluate the impacts to mixing across a range of pump installation heights from 1 to 201 inches above the tank floor. The CSMPs shall maintain adequate blending within a 24 hour maximum timeframe and an adequate nozzle discharge velocity as outlined in U-ESR-G-00030, using the specifications of the planned CSMPs listed in PO SRRA149971 and M-DS-G-00081. Specifications include: maximum pump diameter of D=22.5 in., dual nozzles placed tangentially opposed with nominal inside diameter of 2 in., total flow range (both nozzles combined) of 500 to 1950 GPM and maximum RPM of 1800. Tank 27 is expected to have a fill height maximum of 360". This analysis began by using results from the 2010 testing and applying them to the Tank 27 design to calculate a mixing time as a function of pump flow rate. These results were modified to account for the higher liquid level in Tank 27. Once the liquid level was increased to 360 inches, the results were modified to account for a higher viscosity in Tank 27 than in the testing. Once the viscosity was increased, the effect of changing pump elevation was applied to calculations of the mixing time in Tank 27. Finally, the uncertainty from the testing was included in the analysis to recommend a blend time as a function of pump flow rate and elevation. The conclusion from this study is that the particles in tank 27 will be suspended at both the 600 and 900 gpm flow rates. Only particles above 90 micron will not be suspended in significant amounts when the flow rate is 600 gpm. At 900 gpm even 100 micron particles were thoroughly suspended in the tank. From the series of simulations it has been concluded that it will not be possible to mix tank 27 at the proposed fluid flow rates and not suspend the solid particles at the bottom of the tank.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Wave Augmented Diffusers for Centrifugal Compressors

A conceptual device is introduced which would utilize unsteady wave motion to slow and turn flows in the diffuser section of a centrifugal compressor. The envisioned device would substantially reduce the size of conventional centrifugal diffusers by eliminating the relatively large ninety degree bend needed to turn the flow from the radial/tangential to the axial direction. The bend would be replaced by a wall and the flow would instead exit through a series of rotating ports located on a disk, adjacent to the diffuser hub, and fixed to the impeller shaft. The ports would generate both expansion and compression waves which would rapidly transition from the hub/shroud (axial) direction to the radial/tangential direction. The waves would in turn induce radial/tangential and axial flow. This paper presents a detailed description of the device. Simplified cycle analysis and performance results are presented which were obtained using a time accurate, quasi-one-dimensional CFD code with models for turning, port flow conditions, and losses due to wall shear stress. The results indicate that a periodic wave system can be established which yields diffuser performance comparable to a conventional diffuser. Discussion concerning feasibility, accuracy, and integration follow.

Paxson, Daniel E.↗

Reducing/Eliminating ESD Hazards During Pyro Operations

Several safety concerns have occurred during pyro operations at 30% or lower RH in the OPF area based on the increase of electrostatic discharge (ESD). These concerns targeted the safety of personnel, flight hardware, and ground support equipment (GSE). Two proposed methods considered to control ESDs during pyro operations at 30% or lower RH are the use of an ionizer blower and to increase the moisture content. In order to demonstrate that the ionizer is effective in neutralizing static charge, a series of experimental runs were conducted in the Electrostatics Laboratory located in the Operations & Checkout (O&C) Building at NASA Kennedy Space Center (KSC). The effectiveness of the ionizer blower was evaluated based upon the time lapse of a charged metal plate from initial 1000 to 400 volts. Distance, RH, and angle of attack were studied. A full factorial experiment (2(exp 3) = 8) was conducted. Since we did not have a statistical analysis program, such as SAS, available, calculations were done manually based on the method of ANOVA (Analysis of Variances), but R(exp 2) (fitness of curve) was not obtained. As conjectured, distance was found to be the major influencial variable. Therefore, we concluded that the best possible combination of situations would be to position the ionizer blower as close as possible and facing directly into the charged plate. This scenario resulted in the quickest discharge rate, which would be the most beneficial during pyro operations below 30% RH. The second method of increasing the moisture content in the work environment through a modification of the OPF ECS current configuration appeared to be dependent on budget constraints and currently not planned to be modified. Finally, some recommendations are discussed such as to test the ionizer in an actual field experiment with a mockup pyro connector and a technician with all the NASA KSC Safety-compliant PPE to assess the realistic effectiveness of the ionizer blower.

Soriano, Jose Francisco↗