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All sources NASA NTRS DOE OSTI

DOE OSTI2023

Structure and electronic tunability of acene alkylamine based layered hybrid organic-inorganic perovskites from first principles

Twelve layered hybrid organic-inorganic perovskites combining oligoacene derivatives [phenylmethylammonium (PMA), naphthylmethylammonium (NMA), anthrylmethylammonium (AMA), and tetrylmethylammonium (TMA)] and lead halides (Cl - , Br - , and I - anions) are investigated by first-principles density functional theory (DFT), showing broad, rational tunability of band gap, quantum well type, and spin-dependent energy band properties. Six compounds are known from previous syntheses and are used to devise a computational search space for likely low-energy structures. Among the six known compounds, a refined structure is identified for (NMA) 2 ⁢ PbCl 4 and a new, lower-energy structure is suggested for (AMA) 2 ⁢PbCl 4 . The DFT based search methodology is next applied to predict the likely structures for the six unknown compounds. Computationally predicted energy levels for all 12 compounds from spin-orbit coupled hybrid DFT reveal tunable type I quantum well alignments, with frontier orbitals located on the inorganic component, on the organic component, or on both, as controlled by cation and anion selection. In conclusion, several structures spontaneously break local and global inversion symmetry, causing strong spin splitting of the conduction bands [up to 0.12 eV for (PMA) 2 ⁢PbCl 4 ] and showing potential for spin-dependent transport properties and future spintronic and tunable chiroptical applications.

36 MATERIALS SCIENCE↗

DOE OSTI2014

Parallel Infrastructure Modeling and Inversion Module for E4D

Electrical resistivity tomography ERT is a method of imaging the electrical conductivity of the subsurface. Electrical conductivity is a useful metric for understanding the subsurface because it is governed by geomechanical and geochemical properties that drive subsurface systems. ERT works by injecting current into the subsurface across a pair of electrodes, and measuring the corresponding electrical potential response across another pair of electrodes. Many such measurements are strategically taken across an array of electrodes to produce an ERT data set. These data are then processed through a computationally demanding process known as inversion to produce an image of the subsurface conductivity structure that gave rise to the measurements. Data can be inverted to provide 2D images, 3D images, or in the case of time-lapse 3D imaging, 4D images. ERT is generally not well suited for environments with buried electrically conductive infrastructure such as pipes, tanks, or well casings, because these features tend to dominate and degrade ERT images. This reduces or eliminates the utility of ERT imaging where it would otherwise be highly useful for, for example, imaging fluid migration from leaking pipes, imaging soil contamination beneath leaking subsurface tanks, and monitoring contaminant migration in locations with dense network of metal cased monitoring wells. The location and dimension of buried metallic infrastructure is often known. If so, then the effects of the infrastructure can be explicitly modeled within the ERT imaging algorithm, and thereby removed from the corresponding ERT image. However, there are a number of obstacles limiting this application. 1) Metallic infrastructure cannot be accurately modeled with standard codes because of the large contrast in conductivity between the metal and host material. 2) Modeling infrastructure in true dimension requires the computational mesh to be highly refined near the metal inclusions, which increases computational demands. 3) The ERT imaging algorithm requires specialized modifications to accommodate high conductivity inclusions within the computational mesh. The solution to each of these challenges was implemented within E4D (formerly FERM3D), which is a parallel ERT imaging code developed at PNNL (IPID #30249). The infrastructure modeling module implement in E4D uses a method of decoupling the model at the metallic interface(s) boundaries, into several well posed sub-problems (one for each distinct metallic inclusion) that are subsequently solved and recombined to form the global solution. The approach is based on the immersed interface method, with has been applied for similar problems in other fields (e.g. semiconductor industry). Comparisons to analytic solutions have shown the results to be very accurate, addressing item 1 above. The solution is implemented about an unstructured mesh, which enables arbitrary shapes to be efficiently modelled, thereby addressing item 2 above. In addition, the algorithm is written in parallel and shows excellent scalability, which also addresses equation 2 above. Finally, because only the boundaries of metallic inclusions are modeled, there are no high conductivity cells within the modeling mesh, and the problem described by item 3 above is no longer applicable.

Johnson, TimC.↗

NASA NTRS1981

AgRISTARS: Foreign commodity production forecasting. The 1980 US/Canada wheat and barley exploratory experiment

The crop identification procedures used performed were for spring small grains and are conducive to automation. The performance of the machine processing techniques shows a significant improvement over previously evaluated technology; however, the crop calendars require additional development and refinements prior to integration into automated area estimation technology. The integrated technology is capable of producing accurate and consistent spring small grains proportion estimates. Barley proportion estimation technology was not satisfactorily evaluated because LANDSAT sample segment data was not available for high density barley of primary importance in foreign regions and the low density segments examined were not judged to give indicative or unequvocal results. Generally, the spring small grains technology is ready for evaluation in a pilot experiment focusing on sensitivity analysis to a variety of agricultural and meteorological conditions representative of the global environment.

Payne, R. W.↗

DOE OSTI2015

A global potential energy surface and dipole moment surface for silane

A new nine-dimensional potential energy surface (PES) and dipole moment surface (DMS) for silane have been generated using high-level ab initio theory. The PES, CBS-F12{sup HL}, reproduces all four fundamental term values for {sup 28}SiH{sub 4} with sub-wavenumber accuracy, resulting in an overall root-mean-square error of 0.63 cm{sup −1}. The PES is based on explicitly correlated coupled cluster calculations with extrapolation to the complete basis set limit, and incorporates a range of higher-level additive energy corrections to account for core-valence electron correlation, higher-order coupled cluster terms, and scalar relativistic effects. Systematic errors in computed intra-band rotational energy levels are reduced by empirically refining the equilibrium geometry. The resultant Si–H bond length is in excellent agreement with previous experimental and theoretical values. Vibrational transition moments, absolute line intensities of the ν{sub 3} band, and the infrared spectrum for {sup 28}SiH{sub 4} including states up to J = 20 and vibrational band origins up to 5000 cm{sup −1} are calculated and compared with available experimental results. The DMS tends to marginally overestimate the strength of line intensities. Despite this, band shape and structure across the spectrum are well reproduced and show good agreement with experiment. We thus recommend the PES and DMS for future use.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Enhancing Site Screening for Underground Hydrogen Storage: Qualitative Site Quality Assessment - SHASTA: Subsurface Hydrogen Assessment, Storage, and Technology Acceleration Project

The global shift towards renewable energy sources to mitigate fossil fuel dependency and meet carbon emission targets by 2050 has underscored the importance of innovative solutions to address energy supply-demand imbalances. Underground Hydrogen Storage (UHS) has emerged as a promising strategy to store excess renewable energy in subsurface formations for future retrieval and utilization. This report focuses on enhancing the site screening process for UHS facilities. By drawing on insights from prior research to identify key criteria influencing site suitability, our objective is to present a comprehensive set of sixteen specific criteria essential for refining the selection of UHS sites. These criteria cover various aspects such as reservoir performance, legal access, regulatory compliance, economic viability, public acceptance, and safety and security considerations. Our proposed methodology allows users to evaluate potential sites using binary responses, transitioning from isolated factors to broader considerations that facilitate a qualitative assessment of site suitability. This method enables comparative analysis and informed decision-making, supporting stakeholders in the site selection process. Our approach is designed as a guiding framework rather than a rigid template for site screening, emphasizing the importance of customizing approaches to individual circumstances. As UHS site development project evolves, adopting a comprehensive selection methodology that integrates holistic evaluations will be essential for ensuring efficient and effective site screening processes tailored to specific project needs.

08 HYDROGEN↗

DOE OSTI2024

Enhancing Site Screening for Underground Hydrogen Storage: Qualitative Site Quality Assessment - SHASTA: Subsurface Hydrogen Assessment, Storage, and Technology Acceleration Project

08 HYDROGEN↗

NASA NTRS2011

Next-Generation Satellite Precipitation Products for Understanding Global and Regional Water Variability

A major challenge in understanding the space-time variability of continental water fluxes is the lack of accurate precipitation estimates over complex terrains. While satellite precipitation observations can be used to complement ground-based data to obtain improved estimates, space-based and ground-based estimates come with their own sets of uncertainties, which must be understood and characterized. Quantitative estimation of uncertainties in these products also provides a necessary foundation for merging satellite and ground-based precipitation measurements within a rigorous statistical framework. Global Precipitation Measurement (GPM) is an international satellite mission that will provide next-generation global precipitation data products for research and applications. It consists of a constellation of microwave sensors provided by NASA, JAXA, CNES, ISRO, EUMETSAT, DOD, NOAA, NPP, and JPSS. At the heart of the mission is the GPM Core Observatory provided by NASA and JAXA to be launched in 2013. The GPM Core, which will carry the first space-borne dual-frequency radar and a state-of-the-art multi-frequency radiometer, is designed to set new reference standards for precipitation measurements from space, which can then be used to unify and refine precipitation retrievals from all constellation sensors. The next-generation constellation-based satellite precipitation estimates will be characterized by intercalibrated radiometric measurements and physical-based retrievals using a common observation-derived hydrometeor database. For pre-launch algorithm development and post-launch product evaluation, NASA supports an extensive ground validation (GV) program in cooperation with domestic and international partners to improve (1) physics of remote-sensing algorithms through a series of focused field campaigns, (2) characterization of uncertainties in satellite and ground-based precipitation products over selected GV testbeds, and (3) modeling of atmospheric processes and land surface hydrology through simulation, downscaling, and data assimilation. An overview of the GPM mission, science status, and synergies with HyMex activities will be presented

Hou, Arthur Y.↗

DOE OSTI2025

Towards an Introspective Dynamic Model of Globally Distributed Computing Infrastructures

Large-scale scientific collaborations like ATLAS, Belle II, CMS, DUNE, and others involve hundreds of research institutes and thousands of researchers spread across the globe. These experiments generate petabytes of data, with volumes soon expected to reach exabytes. Consequently, there is a growing need for computation, including structured data processing from raw data to consumer-ready derived data, extensive Monte Carlo simulation campaigns, and a wide range of end-user analysis. To manage these computational and storage demands, centralized workflow and data management systems are implemented. However, decisions regarding data placement and payload allocation are often made disjointly and via heuristic means. A significant obstacle in adopting more effective heuristic or AI-driven solutions is the absence of a quick and reliable introspective dynamic model to evaluate and refine alternative approaches. In this study, we aim to develop such an interactive system using real-world data. By examining job execution records from the PanDA workflow management system, we have pinpointed key performance indicators such as queuing time, error rate, and the extent of remote data access. The dataset includes five months of activity. Additionally, we are creating a generative AI model to simulate time series of payloads, which incorporate visible features like category, event count, and submitting group, as well as hidden features like the total computational load—derived from existing PanDA records and computing site capabilities. These hidden features, which are not visible to job allocators, whether heuristic or AI-driven, influence factors such as queuing times and data movement.

kilic, Ozgur Ozan [Brookhaven National Laboratory ↗

DOE OSTI2014

Fuel Fabrication Capability Research and Development Plan

The purpose of this document is to provide a comprehensive review of the mission of the Fuel Fabrication Capability (FFC) within the Global Threat Reduction Initiative Convert Program, along with research and development (R&D) needs that have been identified as necessary to ensuring mission success. The design and fabrication of successful nuclear fuels must be closely linked endeavors. Therefore, the overriding motivation behind the FFC R&D program described in this plan is to foster closer integration between fuel design and fabrication to reduce programmatic risk. These motivating factors are all interrelated, and progress addressing one will aid understanding of the others. The FFC R&D needs fall into two principal categories, 1) baseline process optimization, to refine the existing fabrication technologies, and 2) manufacturing process alternatives, to evaluate new fabrication technologies that could provide improvements in quality, repeatability, material utilization, or cost. The FFC R&D Plan examines efforts currently under way in regard to coupon, foil, plate, and fuel element manufacturing, and provides recommendations for a number of R&D topics that are of high priority but not currently funded (i.e., knowledge gaps). The plan ties all FFC R&D efforts into a unified vision that supports the overall Convert Program schedule in general, and the fabrication schedule leading up to the MP-1 and FSP-1 irradiation experiments specifically. The fabrication technology decision gates and down-selection logic and schedules are tied to the schedule for fabricating the MP-1 fuel plates, which will provide the necessary data to make a final fuel fabrication process down-selection. Because of the short turnaround between MP-1 and the follow-on FSP-1 and MP-2 experiments, the suite of specimen types that will be available for MP-1 will be the same as those available for FSP-1 and MP-2. Therefore, the only opportunity to explore parameter space and alternative processing is between now and 2016 when the candidate processes are down-selected in preparation for the MP-1, FSP-1, and MP-2 plate manufacturing campaigns. A number of key risks identified by the FFC are discussed in this plan, with recommended mitigating actions for those activities within FFC, and identification of risks that are impacted by activities in other areas of the Convert Program. The R&D Plan does not include discussion of FFC initiatives related to production-scale manufacturing of fuel (e.g., establishment of the Pilot Line Production Facility), rather, the goal of this plan is to document the R&D activities needed ultimately to enable high-quality and cost-effective production of the fuel by the commercial fuel fabricator. The intent is for this R&D Plan to be a living document that will be reviewed and updated on a regular basis (e.g., annually) to ensure that FFC R&D activities remain properly aligned to the needs of the Convert Program. This version of the R&D Plan represents the first annual review and revision.

Convert Program↗

NASA NTRS2019

Assessment of TLE-Based Orbit Determination and Prediction for Cubesats

The IceCube satellite is a 3U cubesat which was deployed from the International Space Station Nanoracks in May 2017. IceCube uses onboard Global Positioning System (GPS) measurements for both science data processing and orbit determination; additionally, IceCube uses Two Line Element (TLE) sets provided by USSTRATCOM through Space Track for ground station acquisition. Once acquired, GPS measurements are downlinked and can be verified against nearby TLE states.TLE sets are typically used for cubesat acquisition data, however the accuracy of their propagation has a limited lifespan which can cause issues when using an older TLE to attempt spacecraft acquisition. This presentation details the merits of TLE-based orbit determination and prediction and discusses techniques for improving both. These refinements allow for improved cubesat acquisition as well as calibration and on-orbit checkout of the GPS. Using IceCube data as representative of a typical cubesat, TLE states are simulated as tracking data and processed through an Extended Kalman Filter. This filtered solution provides not only an ongoing estimate of spacecraft drag state parameters, but also improves the definitive orbit determination estimation as well as the propagation accuracy and therefore spacecraft acquisition. Next, using the definitive TLE-based solution, raw GPS measurements are introduced into the filter where the combined measurement types allow the GPS measurements to be subsequently calibrated with respect to an unknown timing bias. These analyses provide a more accurate state estimation and prediction of cubesats during early orbit operations. Additionally, these techniques showcase methods for TLE-based state estimation and GPS calibration when other methods of tracking are unavailable.

Smith, Alexander↗

NASA NTRS1984

Measurements of solar total irradiance and its variability

The development of electrically self calibrated cavity pyrheliometric instrumentation that occurred in the early 20th century provided the technological base for experiments to detect variability of the solar total irradiance. Experiments from ground based observatories, aircraft and balloons during the 1st half of the 20th century were unable to achieve sufficient accuracy or long term precision to unambiguously detect irradiance variations of solar origin. Refinements in pyrheliometric technology during the 1960's and 1970's and the accessibility of extended experimental opportunities above the earth's atmosphere in recent years have provided the first direct observations of solar total irradiance variability and provided the cornerstone observations of a long term database on solar irradiance. A program of solar irradiance monitoring has evolved to sustain the database over at least 22 years, corresponding to a single cycle of solar magnetic activity, and the shortest well identified cycle of climate variation. Direct links between total irradiance variations, solar magnetic activity and the solar global '5 min' oscillation phenomena have been derived from recent space flight observations by the SMM/ACRIM I experiment.

Willson, R. C.↗

DOE OSTI2014

The interstellar medium and star formation in local galaxies: Variations of the star formation law in simulations

We use the adaptive mesh refinement code Enzo to model the interstellar medium (ISM) in isolated local disk galaxies. The simulation includes a treatment for star formation and stellar feedback. We get a highly supersonic turbulent disk, which is fragmented at multiple scales and characterized by a multi-phase ISM. We show that a Kennicutt-Schmidt relation only holds when averaging over large scales. However, values of star formation rates and gas surface densities lie close in the plot for any averaging size. This suggests an intrinsic relation between stars and gas at cell-size scales, which dominates over the global dynamical evolution. To investigate this effect, we develop a method to simulate the creation of stars based on the density field from the snapshots, without running the code again. We also investigate how the star formation law is affected by the characteristic star formation timescale, the density threshold, and the efficiency considered in the recipe. We find that the slope of the law varies from ∼1.4 for a free-fall timescale, to ∼1.0 for a constant depletion timescale. We further demonstrate that a power law is recovered just by assuming that the mass of the new stars is a fraction of the mass of the cell m {sub *} = ερ{sub gas}Δx {sup 3}, with no other physical criteria required. We show that both efficiency and density threshold do not affect the slope, but the right combination of them can adjust the normalization of the relation, which in turn could explain a possible bi-modality in the law.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS2018

Spatial and Seasonal Variations in C3Hx Hydrocarbon Abundance in Titan’s Stratosphere from Cassini CIRS Observations

Of the C3Hx hydrocarbons, propane (C3H8) and propyne (methylacetylene, CH3C2H) were first detected in Titan’s atmosphere during the Voyager 1 flyby in 1980. Propene (propylene, C3H6) was first detected in 2013 with data from the Composite InfraRed Spectrometer (CIRS) instrument on Cassini. We present the first measured abundance profiles of propene on Titan from radiative transfer modeling, and compare our measurements to predictions derived from several photochemical models. Near the equator, propene is observed to have a peak abundance of 10 ppbv at a pressure of 0.2 mbar. Several photochemical models predict the amount at this pressure to be in the range 0.3 - 1 ppbv and also show a local minimum near 0.2 mbar which we do not see in our measurements. We also see that propene follows a different latitudinal trend than the other C3 molecules. While propane and propyne concentrate near the winter pole, transported via a global convective cell, propene is most abundant above the equator. We retrieve vertical abundances profiles between 125 km and 375 km for these gases for latitude averages between 60◦S to 20◦S, 20◦S to 20◦N, and 20◦N to 60◦N over two time periods, 2004 through 2009 representing Titan’s atmosphere before the 2009 equinox, and 2012 through 2015 representing time after the equinox. Additionally, using newly corrected line data, we determined an updated upper limit for allene (propadiene, CH2CCH2), the isomer of propyne). The measurements we present will further constrain photochemical models, by refining reaction rates and the transport of these gases throughout Titan’s atmosphere.

Nicholas A. Lombardo↗

DOE OSTI2024

Decomposing a San Francisco estuary microbiome using long-read metagenomics reveals species- and strain-level dominance from picoeukaryotes to viruses

ABSTRACT Although long-read sequencing has enabled obtaining high-quality and complete genomes from metagenomes, many challenges still remain to completely decompose a metagenome into its constituent prokaryotic and viral genomes. This study focuses on decomposing an estuarine metagenome to obtain a more accurate estimate of microbial diversity. To achieve this, we developed a new bead-based DNA extraction method, a novel bin refinement method, and obtained 150 Gbp of Nanopore sequencing. We estimate that there are ~500 bacterial and archaeal species in our sample and obtained 68 high-quality bins (>90% complete, <5% contamination, ≤5 contigs, contig length of >100 kbp, and all ribosomal and tRNA genes). We also obtained many contigs of picoeukaryotes, environmental DNA of larger eukaryotes such as mammals, and complete mitochondrial and chloroplast genomes and detected ~40,000 viral populations. Our analysis indicates that there are only a few strains that comprise most of the species abundances. IMPORTANCE Ocean and estuarine microbiomes play critical roles in global element cycling and ecosystem function. Despite the importance of these microbial communities, many species still have not been cultured in the lab. Environmental sequencing is the primary way the function and population dynamics of these communities can be studied. Long-read sequencing provides an avenue to overcome limitations of short-read technologies to obtain complete microbial genomes but comes with its own technical challenges, such as needed sequencing depth and obtaining high-quality DNA. We present here new sampling and bioinformatics methods to attempt decomposing an estuarine microbiome into its constituent genomes. Our results suggest there are only a few strains that comprise most of the species abundances from viruses to picoeukaryotes, and to fully decompose a metagenome of this diversity requires 1 Tbp of long-read sequencing. We anticipate that as long-read sequencing technologies continue to improve, less sequencing will be needed.

Lui, Lauren M.↗

NASA NTRS1996

Towards and FVE-FAC Method for Determining Thermocapillary Effects on Weld Pool Shape

Several practical materials processes, e.g., welding, float-zone purification, and Czochralski crystal growth, involve a pool of molten metal with a free surface, with strong temperature gradients along the surface. In some cases, the resulting thermocapillary flow is vigorous enough to convect heat toward the edges of the pool, increasing the driving force in a sort of positive feedback. In this work we examine this mechanism and its effect on the solid-liquid interface through a model problem: a half space of pure substance with concentrated axisymmetric surface heating, where surface tension is strong enough to keep the liquid free surface flat. The numerical method proposed for this problem utilizes a finite volume element (FVE) discretization in cylindrical coordinates. Because of the axisymmetric nature of the model problem, the control volumes used are torroidal prisms, formed by taking a polygonal cross-section in the (r, z) plane and sweeping it completely around the z-axis. Conservation of energy (in the solid), and conservation of energy, momentum, and mass (in the liquid) are enforced globally by integrating these quantities and enforcing conservation over each control volume. Judicious application of the Divergence Theorem and Stokes' Theorem, combined with a Crank-Nicolson time-stepping scheme leads to an implicit algebraic system to be solved at each time step. It is known that near the boundary of the pool, that is, near the solid-liquid interface, the full conduction-convection solution will require extremely fine length scales to resolve the physical behavior of the system. Furthermore, this boundary moves as a function of time. Accordingly, we develop the foundation of an adaptive refinement scheme based on the principles of Fast Adaptive Composite Grid methods (FAC). Implementation of the method and numerical results will appear in a later report.

Canright, David↗

DOE OSTI2025

Component Identification of Solid Biomass Fuels Using Reflected Light Microscopy: Interlaboratory Study 2

As nations transition toward sustainable energy systems, biomass has become a vital component of global energy portfolios. Derived from organic materials such as wood, agricultural residues, forestry byproducts, and organic waste, biomass is a renewable energy source with significant environmental and economic benefits. Responsible biomass energy production can improve waste management, reduce emissions of greenhouse gases, and mitigate environmental pollution. However, as the diversity of biomass-derived fuels increases, robust quality assessment methods are essential to ensure their efficiency, safety, and minimal environmental impact. Reflected light microscopy (RLM) is one such technique with the potential to complement conventional physico-chemical analyses by enabling a rapid identification of material constituents and impurities. To refine this methodology and evaluate the reproducibility of solid biomass component identification using RLM, an interlaboratory study (ILS) was conducted. The study involved the recognition of 58 components across 45 photomicrographs, with the participation of 65 scientists and students from 25 countries. The participants faced high difficulty identifying some of the marked components, and as a result, the percentage of correct answers ranged from 19.0 % to 98.3 %, with an average correct identification rate of 62.7 %. The most challenging aspects of the identification process included distinguishing between woody and non-woody (agro) biomass, accurately identifying petroleum-derived materials, and differentiating agro biomass from inorganic matter. The results suggest that while RLM is an important tool for characterizing solid biomass, further development of methodology guidelines and training are necessary to enhance its effectiveness. Future research should prioritize preparing detailed, image-rich, microscopic morphological descriptions of biomass fuel components, which could improve the accuracy and reliability of using RLM in biomass fuel characterization.

09 BIOMASS FUELS↗

NASA NTRS1998

PLUM: Parallel Load Balancing for Unstructured Adaptive Meshes

Dynamic mesh adaption on unstructured grids is a powerful tool for computing large-scale problems that require grid modifications to efficiently resolve solution features. Unfortunately, an efficient parallel implementation is difficult to achieve, primarily due to the load imbalance created by the dynamically-changing nonuniform grid. To address this problem, we have developed PLUM, an automatic portable framework for performing adaptive large-scale numerical computations in a message-passing environment. First, we present an efficient parallel implementation of a tetrahedral mesh adaption scheme. Extremely promising parallel performance is achieved for various refinement and coarsening strategies on a realistic-sized domain. Next we describe PLUM, a novel method for dynamically balancing the processor workloads in adaptive grid computations. This research includes interfacing the parallel mesh adaption procedure based on actual flow solutions to a data remapping module, and incorporating an efficient parallel mesh repartitioner. A significant runtime improvement is achieved by observing that data movement for a refinement step should be performed after the edge-marking phase but before the actual subdivision. We also present optimal and heuristic remapping cost metrics that can accurately predict the total overhead for data redistribution. Several experiments are performed to verify the effectiveness of PLUM on sequences of dynamically adapted unstructured grids. Portability is demonstrated by presenting results on the two vastly different architectures of the SP2 and the Origin2OOO. Additionally, we evaluate the performance of five state-of-the-art partitioning algorithms that can be used within PLUM. It is shown that for certain classes of unsteady adaption, globally repartitioning the computational mesh produces higher quality results than diffusive repartitioning schemes. We also demonstrate that a coarse starting mesh produces high quality load balancing, at a fraction of the cost required a fine initial mesh. Results indicate that our parallel load balancing strategy will remain viable on large numbers of processors.

Oliker, Leonid↗

NASA NTRS1999

Sensitivity of Temperature Profiles Retrieved from Mars Global Surveyor Thermal Emission Spectrometer (MGS/TES) Observations to the GSFC Synthetic Mars Model Atmosphere

Part of the task of interpreting IR spectral features observed by MGS/TES due to surface minerals requires distinguishing those IR signatures from atmospheric signatures of gas and dust. Surface-atmosphere separation for MGS/TES depends on knowledge of the retrieved temperature profile. In turn, the temperature retrieval Erom the observed data depends on molecular parameters including 15 micron CO2 line shape or line intensities which contribute to defining the Mars synthetic radiative transfer model. Using a simple isothermal, homogeneous single layer model of Pinnock and Shine, we find the ratio of (the error in degrees Kelvin of the retrieved temperature profile) to (the percentage error in the absorption coefficient) (deg K/percent) to be 0.4 at 200K. This ratio at 150K and 250K is 0.2 and 0.6, respectively. A more refined model, incorporating observed MGS/TES retrieved temperature profiles, the TES instrumental resolution and the most recent molecular modelling, will yield an improved knowledge of this error sensitivity. We present results of such a sensitivity study to determine the dependence of temperature profiles inverted from MGS/TES on these and other molecular parameters. This work was supported in part by NASA's Mars Data Analysis Program.

Maguire, William C.↗