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NASA NTRS2010

The Origins and Evolution of Molecules in Icy Solids

Astronomical observations of the past few decades have revealed the existence of a variety of molecules in extraterrestrial ices. These molecules include H2O, CO, and CO2, and organics such as CH4, CH30H, and C2H6. Some ices are dominated by polar molecules, while non-polar species appear to dominate others. Observations, mainly in the radio and IR regions, have allowed the inference of other solid-phase molecules whose formation remains difficult to explain by gas-phase chemistry alone. Several laboratory research groups have reported on extensive experiments on the solid-phase reaction chemistry of icy materials, generally as initiated by either ionizing radiation or vacuum-UV photons. These experiments not only permit molecular identifications to be made from astronomical observations, but also allow predictions of yet unidentified molecules. This laboratory approach has evolved over more than 30 years with much of the earliest work focusing on complex mixtures thought to represent either cometary or interstellar ices. Although those early experiments documented a rich solid-state photo- and radiation chemistry, they revealed few details of reactions for particular molecules, partly due to the multi-component nature of the samples. Since then, model systems have been examined that allow the chemistry of individual species and specific reactions to be probed. Reactions involving most of the smaller astronomical molecules have now been studied and specific processes identified. Current laboratory work suggests that a variety of reactions occur in extraterrestrial ices, including acid-base processes, radical dimerizations, proton transfers, oxidations, reductions, and isomerizations. This workshop presentation will focus on chemical reactions relevant to solar system and interstellar ices. While most of the work will be drawn from that to which the speaker has contributed, results from other laboratories also will be included. Suggestions for future studies will be made, with an emphasis on some present deficiencies. The speaker's work has been generously supported by these NASA research programs: Cassini Data Analysis, Exobiology, Mars Fundamental Research, Outer Planets Research, Planetary Atmospheres, Planetary Geology and Geophysics, and the NASA Astrobiology Institute.

Hudson, Reggie L.↗
NASA NTRSDate not supplied

Global 3D Data Visualization and Analysis Platform with Advanced Machine Learning Capabilities in Support of Lunar Exploration

Introduction: The science goals for NASA’s Artemis program include: a) Understanding the character and origin of lunar polar volatiles, b) Conducting experimental science in the lunar environment and c) Investigating and mitigating exploration risks. The permanently shadowed regions (PSRs) on the Lunar south pole are expected to host large quantities of water-ice and volatiles that are important for sustainable Lunar exploration. There are several missions such as onboard Korea Pathfinder Lunar Orbiter (KPLO: Korean name Danuri) with onboard ShadowCam camera, Astrobotic Peregrine Mission One [4], and other efforts underway to obtain high resolution topographic, minerals, volatiles and other information on the moon. We envision a need in immediate future for platforms to integrate these data sets, provide rendering and visualization capabilities in the context of a 3D Lunar globe for easier information access and analysis. NASA's Celestial Mapping System (CMS) is developed to address the need for 3D tools for planetary science investigations, mission planning, in-situ operations, in a 3D-first design constructed around a unified view of a planetary globe. At present CMS provides many critical functionalities that include: 1) equipment planning and optimized placement on Lunar surface 2) line-of-sight (LOS) analysis 3) powerful measurement tools based on 3D terrain with realistic 3D models to represent rovers, astronauts and equipment 4) visualization of derived mapping products (e.g. resource maps), and 5) a data engine for hosting new observations that are not available in other contemporary lunar data tools. Planetary Data Ingestion: CMS can consume and analyze data from locally hosted and external third party sources. It is compatible with Open Geospatial Consortium (OGC) data and file standards and currently integrates datasets from the Astrogeology Science Center of USGS. This includes global and local data acquired from NASA (LRO, Clementine, Lunar Orbiter) and JAXA (SELENE/Kaguya), with capability of integrating more datasets. In addition, users can specify other WMS-hosted data endpoints, which CMS can then query and stream data from automatically. To set-up an automated process for ingestion and accurate rendering, visualization and analysis of external 3rd party planetary datasets within CMS, we initiated the process of ingesting unique dataset of super-enhanced images of the permanently shadowed regions (PSRs) at the lunar poles which were produced by the Hyper-effective nOise Removal U-net Software (HORUS) tool. This tool was developed to enhance the extremely low-light images of the interior of PSRs and provide the ability to see within these regions at and discern surface features (i.e. boulders and craters) down to 3 meters in size. We focused on the Nobile region on the Lunar south pole, selected site for VIPER mission and stitched several images to create a high-resolution map within one of the PSR of Nobile crater. Figure 1 shows the dark PSR zone form the original NAC layer of LRO as the base layer (left image) and the illuminated areas within that crater (center) which was created by ingesting and merging several of HORUS generated images. At present we employ a semi-automated process to ensure spatial accuracy and merger of several overlapping zones. However, we are in the process of completely automating this process by employing AI based techniques that would rank, sort, and stack the images based on their information density. The georectification of the images would employ selected features. Analysis on Ingested Planetary Datasets: Once an external planetary data-set is successfully ingested, georectified and merged seamlessly as a data-layer; CMS’ numerous analysis tools can be used on this data. A Line of Sight (LOS) tool has been developed for CMS which analyzes terrain profiles and obstructions to determine visibility for remote observers. Figure 1 (right image) shows the viewshed analysis on the same PSR in the Nobile region. The yellow pin shows the observer location outside the PSR. The yellow area shows the visible part of PSR. The obstructed area with no visibility for the observer is shown in red. The Measurements tool allows the user to take area and distance measurements of features on the terrain using various shapes. Measurement type can be specified in a number of ways: Line, Path, Polygon, Circle, Ellipse, Square, Rectangle or Freehand. Once the shape is specified, elevation information can then be extracted along each of these shapes. Figure 2 (left) shows the measurements performed on a crater n illuminated PSR in Nobile region. The equipment placement tool allows the user to place a 3D equipment model at a desired location and analyze its coverage area. The equipment placement tool is coupled with LOS to determine the coverage. Figure 2 (right) shows an equipment placed on the Lunar terrain and it’s coverage area. The red rays are blocked sight lines and the green rays are non-obstructed sight lines with the cyan lines showing the point of intersection with the terrain. More details are provided in the video demonstrations in Reference 5. Overcoming Polar Distortions: 3D geospatial applications exhibit significant distortions in polar imagery due to several reasons: 1) distortions in the source imagery, 2) incompatible tessellation algorithms at the poles, and 3) map projections. We are leveraging new tessellation algorithms and reprojecting data using projections that are better suited for Lunar poles. The goal is to seamlessly switch to polar projections while maintaining 3D view and navigation.

Maps↗
NASA NTRS2003

Digital Particle Image Velocimetry (DPIV) Used for Space-Time Correlations in Nozzle Flow

An optical measurement technique known as Digital Particle Image Velocimetry (DPIV) was used previously to characterize the first- and second-order statistical properties of both cold and hot jet flows from externally mixed nozzles in NASA Glenn Research Center's Nozzle Acoustic Test Rig. In this technique, an electronic camera records particles entrained in a flow as a laser light sheet is pulsed at two instances in time. Correlation processing of the recorded particle image pairs yields the two-component velocity field across the imaged plane of the flow. The information acquired using DPIV is being used to improve our understanding of the decay of turbulence in jet flows-a critical element for understanding the acoustic properties of the flow. Recently, two independent DPIV systems were installed in Glenn's Small Hot Jet Acoustic Rig, enabling multiplane correlations in time and space. The data were collected over a range of different Mach numbers and temperature ratios. DPIV system 1 was fixed to a large traverse rig, and DPIV system 2 was mounted on a small traverse system mounted on the large traverse frame. The light sheets from the two DPIV systems were aligned to lie in the same axial plane, with DPIV system 2 being independently traversed downstream along the flow direction. For each measurement condition, the DPIV systems were started at a fully overlapping orientation. A polarization separation technique was used to avoid cross-talk between the two systems. Then, the DPIV systems fields were shifted axially apart, in successively increasing steps. The downstream DPIV system 2 was triggered at a short time delay after the upstream DPIV system 1, where the time delay was proportional to the convective flow velocity in the shear layer of the jet flow and the axial separation of the two DPIV systems. The acquired data were processed to obtain the instantaneous velocity vector maps over a range of time delays and spatial separations. The velocity fields from the different DPIV systems were then cross-correlated to determine the degree of correlation remaining in the flow as the downstream convection distance was increased. The new data provide Lagrangian measurements of the convective turbulent structures in the shear layer of an exhaust nozzle. These measurements, obtained in both cold and hot flows, will be used to validate and correct models for space-time velocity correlations-long a missing key to predicting jet noise.

Wernet, Mark P.↗
NASA NTRS2015

Ocean-Atmosphere Coupled Model Simulations of Precipitation in the Central Andes

The meridional extent and complex orography of the South American continent contributes to a wide diversity of climate regimes ranging from hyper-arid deserts to tropical rainforests to sub-polar highland regions. In addition, South American meteorology and climate are also made further complicated by ENSO, a powerful coupled ocean-atmosphere phenomenon. Modelling studies in this region have typically resorted to either atmospheric mesoscale or atmosphere-ocean coupled global climate models. The latter offers full physics and high spatial resolution, but it is computationally inefficient typically lack an interactive ocean, whereas the former offers high computational efficiency and ocean-atmosphere coupling, but it lacks adequate spatial and temporal resolution to adequate resolve the complex orography and explicitly simulate precipitation. Explicit simulation of precipitation is vital in the Central Andes where rainfall rates are light (0.5-5 mm hr-1), there is strong seasonality, and most precipitation is associated with weak mesoscale-organized convection. Recent increases in both computational power and model development have led to the advent of coupled ocean-atmosphere mesoscale models for both weather and climate study applications. These modelling systems, while computationally expensive, include two-way ocean-atmosphere coupling, high resolution, and explicit simulation of precipitation. In this study, we use the Coupled Ocean-Atmosphere-Wave-Sediment Transport (COAWST), a fully-coupled mesoscale atmosphere-ocean modeling system. Previous work has shown COAWST to reasonably simulate the entire 2003-2004 wet season (Dec-Feb) as validated against both satellite and model analysis data when ECMWF interim analysis data were used for boundary conditions on a 27-9-km grid configuration (Outer grid extent: 60.4S to 17.7N and 118.6W to 17.4W).

Regional Climate Model↗
DOE OSTI2022

Temperature-Assisted Piezoresponse Force Microscopy: Probing Local Temperature-Induced Phase Transitions in Ferroics

The combination of local heating and biasing at the tip-surface junction in temperature-assisted piezoresponse force microscopy (TPFM) opens a pathway for probing local temperature-induced phase transitions in ferroics, exploring the temperature dependence of polarization dynamics in ferroelectrics and potentially discovering coupled phenomena driven by strong temperature and electric field gradients. In this study we analyze the signal-formation mechanism in TPFM and explore the interplay between thermal- and bias-induced switching in model ferroelectric materials. Furthermore, we explore the contributions of the flexoelectric and thermopolarization effects to the local electromechanical response and demonstrate that the latter can be significant for “soft” ferroelectrics. These results establish a framework for the quantitative interpretation of TPFM observations, predict the emergence of nontrivial switching and relaxation phenomena driven by nonlocal thermal-gradient-induced polarization switching, and open a pathway for exploring the physics of thermopolarization effects in various noncentrosymmetric and centrosymmetric materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Beam delivery and final focus systems for multi-TeV advanced linear colliders

The Beam Delivery System (BDS) is a critical component of a high-energy linear collider. It transports the beam from the accelerator and brings it to a focus at the Interaction Point. The BDS system includes diagnostic sections for measuring the beam energy, emittance, and polarization, as well as collimators for machine protection. The length of the BDS increases with collision energy. Higher collision energies also require higher luminosities, and this is a significant constraint on the design for energy-frontier machines. Here, we review BDS designs based on traditional quadrupole magnets and examine the challenges involved in extending these to the Multi-TeV regime consistent with requirements for advanced accelerator concepts.

43 PARTICLE ACCELERATORS↗
NASA NTRSDate not supplied

Global 3D Data Visualization and Analysis Platform With Advanced Machine Learning Capabilities in Support of Lunar Exploration

Introduction: The science goals for NASA’s Artemis program include: a) Understanding the character and origin of lunar polar volatiles, b) Conducting experimental science in the lunar environment and c) Investigating and mitigating exploration risks [1]. The permanently shadowed regions (PSRs) on the Lunar south pole are expected to host large quantities of water-ice and volatiles that are important for sustainable Lunar exploration [2]. There are several missions such as onboard Korea Pathfinder Lunar Orbiter (KPLO: Korean name Danuri) with onboard ShadowCam camera [3], Astrobotic Peregrine Mission One [4], and other efforts underway to obtain high resolution topographic, minerals, volatiles and other information on the moon. We envision a need in immediate future for platforms to integrate these data sets, provide rendering and visualization capabilities in the context of a 3D Lunar globe for easier information access and analysis. NASA's Celestial Mapping System (CMS) [5] is developed to address the need for 3D tools for planetary science investigations, mission planning, in-situ operations, in a 3D-first design constructed around a unified view of a planetary globe. At present CMS provides many critical functionalities that include: 1) equipment planning and optimized placement on Lunar surface 2) line-of-sight (LOS) analysis 3) powerful measurement tools based on 3D terrain with realistic 3D models to represent rovers, astronauts and equipment 4) visualization of derived mapping products (e.g. resource maps), and 5) a data engine for hosting new observations that are not available in other contemporary lunar data tools [5, 7]. Planetary Data Ingestion: CMS can consume and analyze data from locally hosted and external third party sources. It is compatible with Open Geospatial Consortium (OGC) data and file standards and currently integrates datasets from the Astrogeology Science Center of USGS. This includes global and local data acquired from NASA (LRO, Clementine, Lunar Orbiter) and JAXA (SELENE/Kaguya), with capability of integrating more datasets. In addition, users can specify other WMS-hosted data endpoints, which CMS can then query and stream data from automatically. To set-up an automated process for ingestion and accurate rendering, visualization and analysis of external 3rd party planetary datasets within CMS, we initiated the process of ingesting unique dataset of super-enhanced images of the permanently shadowed regions (PSRs) at the lunar poles which were produced by the Hyper-effective nOise Removal U-net Software (HORUS) tool [8]. This tool was developed to enhance the extremely low-light images of the interior of PSRs and provide the ability to see within these regions at and discern surface features (i.e. boulders and craters) down to 3 meters in size. We focused on the Nobile region on the Lunar south pole, selected site for VIPER mission and stitched several images to create a high-resolution map within one of the PSR of Nobile crater. Figure 1 shows the dark PSR zone form the original NAC layer of LRO as the base layer (left image) and the illuminated areas within that crater (center) which was created by ingesting and merging several of HORUS generated images. At present we employ a semi-automated process to ensure spatial accuracy and merger of several overlapping zones. However, we are in the process of completely automating this process by employing AI based techniques that would rank, sort, and stack the images based on their information density. The georectification of the images would employ selected features. Analysis on Ingested Planetary Datasets: Once an external planetary data-set is successfully ingested, georectified and merged seamlessly as a data-layer; CMS’ numerous analysis tools can be used on this data. A Line of Sight (LOS) tool has been developed for CMS which analyzes terrain profiles and obstructions to determine visibility for remote observers [5,6]. Figure 1 (right image) shows the viewshed analysis on the same PSR in the Nobile region. The yellow pin shows the observer location outside the PSR. The yellow area shows the visible part of PSR. The obstructed area with no visibility for the observer is shown in red. The Measurements tool allows the user to take area and distance measurements of features on the terrain using various shapes. Measurement type can be specified in a number of ways: Line, Path, Polygon, Circle, Ellipse, Square, Rectangle or Freehand. Once the shape is specified, elevation information can then be extracted along each of these shapes. Figure 2 (left) shows the measurements performed on a crater n illuminated PSR in Nobile region. The equipment placement tool allows the user to place a 3D equipment model at a desired location and analyze its coverage area. The equipment placement tool is coupled with LOS to determine the coverage. Figure 2 (right) shows an equipment placed on the Lunar terrain and it’s coverage area. The red rays are blocked sight lines and the green rays are non-obstructed sight lines with the cyan lines showing the point of intersection with the terrain. More details are provided in the video demonstrations in Reference 5. Overcoming Polar Distortions: 3D geospatial applications exhibit significant distortions in polar imagery due to several reasons: 1) distortions in the source imagery, 2) incompatible tessellation algorithms at the poles, and 3) map projections. We are leveraging new tessellation algorithms and reprojecting data using projections that are better suited for Lunar poles. The goal is to seamlessly switch to polar projections while maintaining 3D view and navigation.

Maps↗
DOE OSTI2020

Analyzing the co-evolution of green technology diffusion and consumers’ pro-environmental attitudes: An agent-based model

Massive diffusion of green technologies is significant for building a cleaner world. However, the process of technology diffusion is usually slow and complex. An in-depth understanding of the mechanism regarding green technology diffusion is an essential precondition for effectively stimulating this process. Green technology diffusion heavily involves both social and technological changes. Although existing studies have provided rich knowledge about identifying critical drivers and barriers affecting green technology diffusion, research that considers consumers’ pro-environmental attitudes and green technology diffusion as an evolving system is still sparse. Aiming at exploring the co-evolution of consumers’ pro-environmental attitudes and green technology diffusion, this paper builds an agent-based model that integrates the relative agreement model with technology diffusion theories to conduct a sequence of controlled numerical experiments, which progressively unveil how attitudinal and technological factors impact green technology diffusion. The main findings include that (1) improving consumers’ pro-environmental attitudes is prominently beneficial to green technology diffusion and maturation; (2) technology maturity has very limited impact on consumers’ first-time purchases but significantly affects consumers’ satisfaction, which would further impact consumers’ repeat purchases; (3) consumers that do not support green technologies frequently emerge during the evolution of attitudes (despite the high technology maturity), which corresponds to the emergence of the anti-environmental groups observed in the real world; (4) active interactions between non-adopters enable their attitudes to converge, which results in the polarization of consumers’ attitudes.

ABM↗
NASA NTRS1989

Mars 94 Mission: Current plans and science

The Soviet Space Program proposes large-scale investigations of Mars as one of the most important trends for the next 10 to 15 years. The objectives include global studies of the surface of Mars, its atmosphere, and the return of soil samples to Earth. The first stage of the program is to be implemented in the mid-90s. It includes measurements from an orbiter and a balloon in the atmosphere and on the surface from a rover as well. This can be done using the high energy upper stage of the launch vehicle. The payload mass could amount to about 1500 to 1700 kg. The capabilities of the Mars Mission in 1994 are discussed. As presently planned, Mars will be studied concurrently with the following facilities: an orbiter with instruments for remote sensing from a polar orbit; a balloon deployed in the Martian atmosphere; a rover on the surface; a network of smaller stations on the surface; a subsatellite; and a device to return a container with photo films of the Martian surface taken with a super high resolution. If the exploration of Mars with the MARS-94 spacecraft begins late in 1994 the American Mars-Observer will still be functioning in the near-Mars orbit. Thus, joint operation of the two satellites becomes possible providing coordinated exploration, the creation of joint data banks, joint data interpretation, and the development of a joint engineering model of Mars for its further exploration. There is an opportunity for experiments and instrumentation on the Soviet missions that address questions of interest to exobiology. American scientists are invited to participate in the upcoming Soviet missions, and lend expertise to further understanding of the relationship between the physical and chemical evolution of the solar system and the appearance of life.

Mukhin, Lev↗
NASA NTRS2002

Stratospheric Analysis and Forecasting in the Northern Winter of 1999/2000: The NASA DAO's GEOS-3 System

An evaluation is presented of the performance in the northern winter 1999/2000 of the GEOS-3 troposphere-stratosphere data assimilation system (DAS). The impacts of the two main input data types are assessed: upper-air soundings (sondes) provide wind and temperature information and satellite-based (Tiros Operational Vertical Sounders: TOVS) give estimates of the thermal structure. It is shown that in the low stratosphere (300-70hPa) the analyses are generally slightly warmer than the sonde data, but colder than the TOVS data; this relationship reverses between 70 and 10 hPa. There are geographical biases, related to the spatial and temporal coverage of the observation types and to the statistical weights assigned to them in the DAS. Forecasts show a tendency to reduce zonal asymmetries in the atmospheric flow and to suppress stratospheric temperature minima. In the DAS, the analysis increments compensate for this, but it leads to important biases in the multi-day forecasts. The analysis increments are as large as the diabatic forcing in the lower polar stratosphere, indicating a substantial model bias. The results provide important insights into the roles of different data types and the circulation model in producing accurate analyses for studies of polar chemistry and physical processes.

Pawson, Steven↗
NASA NTRS2022

The Earth's Exosphere and Its Response to Space Weather

Neutral-Plasma charge exchange is a fundamental physical process that occurs ubiquitously across the universe. In geospace, charge exchange occurs in the Earth’s topside ionosphere, polar wind, plasmasphere, inner magnetosphere, and magnetosheath. Past and current space missions have profiled plasma and electromagnetic characteristics in various parts of the Earth’s magnetospheric system. However, observations of the exosphere, i.e., neutrals above 500 km altitude, are still sparse and, in some regions, non-existent, which limits our understanding of the neutral contribution to the overall dynamics of the geospace environment. Cold exospheric neutrals (< 10 eV) play an important role in the Sun-Earth interaction. Variability of exospheric density provides key information of the Earth’s atmospheric loss under dynamic space environment conditions. Various neutral species and their density variations in the polar wind can alter ion outflow patterns, modifying global magnetospheric dynamics. Exospheric neutrals also provide an energy sink for the inner magnetosphere by creating Energetic Neutral Atoms (ENAs) through charge exchange with high-energy ring current ions, which subsequently leave our geospace system unimpeded by magnetic fields. Exospheric neutrals also provide a means to observe the global interaction of the solar wind – magnetosphere, through global imaging of the system via ENAs (e.g., the TWINS and IMAGE missions) and soft X-rays (e.g., the upcoming LEXI and SMILE missions), the byproducts of neutral-plasma charge exchange. In the coming decade, we advocate that our community needs to increase our exploration of the neutral populations in the outermost reaches of the Earth’s atmosphere. It is imperative that we improve both in-situ and remote-sensing technologies for measuring key neutral species in our exosphere. We also encourage dedicated exosphere missions and to stimulate model developments of our exosphere and its interaction with the co-located magnetospheric system and neighboring Ionosphere - Thermosphere - Mesosphere system.

Hyunju Connor↗
NASA NTRS1979

Polar motion from laser range measurements of GEOS-3

Using two-day arcs of GEOS-3 laser data, simultaneous solutions for pole position components, x sub p and y sub p, and orbit elements have been obtained for the period spanning 3 February to 6 March 1976 using three NASA Goddard Space Flight Center laser stations located near Washington, D.C. (STALAS) and on the islands of Bermuda and Grand Turk. The results are in general agreement with the BIH results. However, because of the locations of the laser sites, the x sub p solution is weaker than the y sub p solution. The x sub p and y sub p estimates were smoothed with a straight line by weighted least squares using the variance associated with the pole estimates as weights in order to reflect the effect of widely different data distributions. The smoothed y sub p differs by one meter with respect to the BIH smoothed values and the smoothed x sub p differs by about two meters. Spectral analysis of the results has identified frequencies associated with the orbital motion indicating the need for further improvements in the model of the physical system.

Schutz, B. E.↗
DOE OSTI2023

Probing Oxidation-Driven Amorphized Surfaces in a Ta(110) Film for Superconducting Qubit

Recent advances in superconducting qubit technology have led to significant progress in quantum computing, but the challenge of achieving a long coherence time remains. Despite the excellent lifetime performance that tantalum (Ta) based qubits have demonstrated to date, the majority of superconducting qubit systems, including Ta-based qubits, are generally believed to have uncontrolled surface oxidation as the primary source of the two-level system loss in two-dimensional transmon qubits. Therefore, atomic-scale insight into the surface oxidation process is needed to make progress toward a practical quantum processor. Here, in this study, the surface oxidation mechanism of native Ta films and its potential impact on the lifetime of superconducting qubits were investigated using advanced scanning transmission electron microscopy (STEM) techniques combined with density functional theory calculations. The results suggest an atomistic model of the oxidized Ta(110) surface, showing that oxygen atoms tend to penetrate the Ta surface and accumulate between the two outermost Ta atomic planes; oxygen accumulation at the level exceeding a 1:1 O/Ta ratio drives disordering and, eventually, the formation of an amorphous Ta 2 O 5 phase. In addition, we discuss how the formation of a noninsulating ordered TaO 1–δ (δ < 0.1) suboxide layer could further contribute to the losses of superconducting qubits. Subsurface oxidation leads to charge redistribution and electric polarization, potentially causing quasiparticle loss and decreased current-carrying capacity, thus affecting superconducting qubit coherence. The findings enhance the comprehension of the realistic factors that might influence the performance of superconducting qubits, thus providing valuable guidance for the development of future quantum computing hardware.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Trigonal symmetry breaking and its electronic effects in the two-dimensional dihalides MX 2 and trihalides MX 3

We study the consequences of the approximately trigonal (D 3d ) point symmetry of the transition metal (M) site in two-dimensional van der Waals MX 2 dihalides and MX 3 trihalides. The trigonal symmetry leads to a 2-2-1 orbital splitting of the transition metal d shell, which is best represented by d orbitals that describe the trigonal rather than Oh symmetry. The ligand-ligand bond length differences (rather than metal-ligand) take the role of a Jahn-Teller-like mode and in combination with interlayer distances and dimensionality effects tune the crystal field splittings and bandwidths. These effects, in turn, are amplified by electronic correlation effects—leading to crystal field splittings of the order of 0.1–1 eV between the singlet and the lowest orbital doublet—as opposed to the often assumed degenerate 3 t 2g states. Our calculations explain why most of the materials in this family are insulating, and why these considerations have to be taken into account in realistic models of them. Further, orbital order coupled to various lower symmetry lattice modes may lift the remaining orbital degeneracies, and we explain how these may support unique electronic states using ZrI 2 and CuCl 2 as examples, and offer a brief overview of possible electronic configurations in this class of materials. By building and analyzing Wannier models adapted to the appropriate symmetry we examine how the interplay among trigonal symmetry, electronic correlation effects, and – d orbital charge transfer leads to insulating, orbitally polarized magnetic and/or orbital-selective Mott states, and we provide a simple framework and numerical tool for others. Our paper establishes a rigorous framework to understand, control, and tune the electronic states in low-dimensional correlated halides. Furthermore, our analysis shows that trigonal symmetry and its breaking is a key feature of the two-dimensional halides that needs to be accounted for in search of novel electronic states in materials ranging from CrI 3 to α–RuCl 3 .

2-dimensional systems↗
NASA NTRS1993

AXAF FITS standard for ray trace interchange

A standard data format for the archival and transport of x-ray events generated by ray trace models is described. Upon review and acceptance by the Advanced X-ray Astrophysics Facility (AXAF) Software Systems Working Group (SSWG), this standard shall become the official AXAF data format for ray trace events. The Flexible Image Transport System (FITS) is well suited for the purposes of the standard and was selected to be the basis of the standard. FITS is both flexible and efficient and is also widely used within the astronomical community for storage and transfer of data. In addition, software to read and write FITS format files are widely available. In selecting quantities to be included within the ray trace standard, the AXAF Mission Support team, Science Instruments team, and the other contractor teams were surveyed. From the results of this survey, the following requirements were established: (1) for the scientific needs, each photon should have associated with it: position, direction, energy, and statistical weight; the standard must also accommodate path length (relative phase), and polarization. (2) a unique photon identifier is necessary for bookkeeping purposes; (3) a log of individuals, organizations, and software packages that have modified the data must be maintained in order to create an audit trail; (4) a mechanism for extensions to the basic kernel should be provided; and (5) the ray trace standard should integrate with future AXAF data product standards.

Hsieh, Paul F.↗
NASA NTRS2003

A Physical Validation Program for the GPM Mission

The GPM mission is currently planned for start in the late 2007 - early 2008 time frame. Its main scientific goal is to help answer pressing scientific problems arising within the context of global and regional water cycling. These problems cut across a hierarchy of scales and include climate-water cycle interactions, techniques for improving weather and climate predictions, and better methods for combining observed precipitation with hydrometeorological prediction models for applications to hazardous flood-producing storms, seasonal flood draught conditions, and fresh water resource assessments. The GPM mission will expand the scope of precipitation measurement through the use of a constellation of some 9 satellites, one of which will be an advanced TRMM-like core satellite carrying a dual-frequency Ku-Ka band precipitation radar and an advanced, multifrequency passive microwave radiometer with vertical-horizontal polarization discrimination. The other constellation members will include new dedicated satellites and co-existing operational/research satellites carrying similar (but not identical) passive microwave radiometers. The goal of the constellation is to achieve approximately 3-hour sampling at any spot on the globe -- continuously. The constellation's orbit architecture will consist of a mix of sun-synchronous and non-sun-synchronous satellites with the core satellite providing measurements of cloud-precipitation microphysical processes plus calibration-quality rainrate retrievals to be used with the other retrieval information to ensure bias-free constellation coverage. A major requirement before the retrieved rainfall information generated by the GPM mission can be used effectively by prognostic models to improve weather forecasts, hydrometeorological forecasts, and climate model reanalysis simulations is a capability to quantify the error characteristics of the retrievals. A solution for this problem has been upheld in past precipitation missions because of the lack of suitable error modeling systems incorporated into the validation programs and data distribution systems. An overview of how NASA intends to overcome this problem for the GPM mission using a physically-based error modeling approach within a multi-faceted validation program is described. The solution is to first identify specific user requirements and then determine the most stringent of these requirements that embodies all essential error characterization information needed by the entire user community. In the context of NASA s scientific agenda for the GPM mission, the most stringent user requirement is found within the data assimilation community. The fundamental theory of data assimilation vis-a-vis ingesting satellite precipitation information into the pre-forecast initializations is based on quantifying the conditional bias and precision errors of individual rain retrievals, and the space-time structure of the precision error (i.e., the spatial-temporal error covariance). By generating the hardware and software capability to produce this information in a near real-time fashion, and to couple the derived quantitative error properties to the actual retrieved rainrates, all key validation users can be satisfied. The talk will describe the essential components of the hardware and software systems needed to generate such near real-time error properties, as well as the various paradigm shifts needed within the validation community to produce a validation program relevant to the precipitation user community.

Smith, Eric A.↗
NASA NTRS2007

Integrated Cloud-Aerosol-Radiation Product using CERES, MODIS, CALIPSO and CloudSat Data

This paper documents the development of the first integrated data set of global vertical profiles of clouds, aerosols, and radiation using the combined NASA A-Train data from the Aqua Clouds and Earth's Radiant Energy System (CERES) and Moderate Resolution Imaging Spectroradiometer (MODIS), Cloud-Aerosol Lidar and Infrared Pathfinder Satellite Observations (CALIPSO), and CloudSat. As part of this effort, cloud data from the CALIPSO lidar and the CloudSat radar are merged with the integrated column cloud properties from the CERES-MODIS analyses. The active and passive datasets are compared to determine commonalities and differences in order to facilitate the development of a 3- dimensional cloud and aerosol dataset that will then be integrated into the CERES broadband radiance footprint. Preliminary results from the comparisons for April 2007 reveal that the CERES-MODIS global cloud amounts are, on average, 0.14 less and 0.15 greater than those from CALIPSO and CloudSat, respectively. These new data will provide unprecedented ability to test and improve global cloud and aerosol models, to investigate aerosol direct and indirect radiative forcing, and to validate the accuracy of global aerosol, cloud, and radiation data sets especially in polar regions and for multi-layered cloud conditions.

Sun-Mack, Sunny↗
NASA NTRS2018

ATMS Radiometric Noise Characterization

The Advanced Technology Microwave Sounder (ATMS), on SNPP and NOAA-20, provides vertical atmospheric temperature and moisture profiles that are a key input to numerical weather prediction. Full characterization of radiometric noise is critical to error modeling, algorithm development and the potential development of performance requirements and product improvements. This paper presents estimates of white noise and low-frequency 1/f noise as derived from the Allan variance and scan-to-scan autocorrelations of data from the internal hot calibration. This approach allows direct comparison of on-orbit performance of the two units as well as comparison between ground calibration test data and on-orbit performance. The autocorrelation at multiple scan intervals is used as input to a theoretical model of the NET of inferred scene brightness temperature, when using weighted samples of calibration data over multiple scans. This will support selection of optimized calibration weighting functions for each channel, as well as providing further insight into the striping phenomenon. These measured autocorrelations are also compared to the autocorrelations derived from the 1/f spectra obtained both in special ground and on-orbit tests that characterize gain fluctuation. Channel cross-correlations are also presented, which can have a significant impact on effectiveness of direct assimilation performance.

instrument calibration↗