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At least 253 records · Page 14
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Mechanistic Investigation of Dimethylmercury Formation Mediated by a Sulfide Mineral Surface

Mercury (Hg) pollution is a global environmental problem, but many key transformations among 29 various Hg species are not well understood. Although anaerobic microorganisms are the primary 30 producers of monomethylmercury (MMeHg), the abiotic formation of dimethylmercury (DMeHg) 31 from MMeHg have been suggested to account for a large portion of DMeHg in the ocean. It has 32 been shown that abiotic formation of DMeHg from MMeHg can be facilitated by reduced sulfur 33 groups on mineral surfaces. However, a detailed mechanistic understanding of this reaction is 34 lacking. Here we perform density functional theory (DFT) calculations to explore mechanisms of 35 DMeHg formation on the 110 surface of a CdS(s) (hawleyite) nanoparticle. We show that 36 coordination of MMeHg substituents to adjacent reduced sulfur groups protruding from the surface 37 facilitate DMeHg formation and that the reaction proceeds through direct transmethylation from 38 one MMeHg substituent to another. Solvation effects were found to play an important role in the 39 surface reconstruction of the nanoparticle and in decreasing the energetic barrier for DMeHg 40 formation. We also investigate DMeHg formation from MMeHg mediated by organic dithiols and 41 compare the results to those mediated by the mineral surface. In contrast to the surface reaction, 42 the calculations suggest that dithiol-mediated formation of DMeHg instead proceeds through a 43 mechanism in which Hg–Hg interactions activate a methyl group from one MMeHg substituent 44 for intramolecular transfer to the adjacent MMeHg substituent. These findings refine previously 45 proposed mechanisms of abiotic DMeHg formation and fill gaps in our understanding of global 46 Hg cycling in the environment.

Lian, Peng↗
NASA NTRS2019

GOES-R Series GEO Side-Lobe Capable GPSR Post-Launch Refinements and Operational Capabilities

This paper addresses three topics: 1) EOPP (EOP (Earth Orientation Prediction) Parameters) file modification, 2) Kalman filter parameter tuning regarding maneuvers and 3) off-pointing GPS (Global Positioning System) tracking capability. GOES-R (Geostationary Operational Environmental Satellite-R Series) is the first in a 4-part series of new weather satellites set to replace and upgrade the older GOES constellation. Two GOES-R series have been launched to date, GOES-S and GOES-R. GOES-R is operational over the Eastern United States and GOES-S over the West. The Global Positioning System Receiver (GPSR) on board this geostationary weather satellite is a mission critical enabling technology which has been both tested on the ground and evaluated on-orbit to verify its effectivity. Since becoming operational in November 2016, the GPSR onboard has performed extremely well under nominal circumstances. Further refinements regarding a variety of facets have taken place since the launch of GOES-R. One such refinement was the implementation of a modified EOP (Earth Orientation Prediction) parameter set to improve ECEF (Earth Centered Earth Fixed) to ECI (Earth Centered Inertial) transformation by restoring zonal tides removed from the EOP parameter fit per tech note 36. Another relevant refinement combined thermal consideration with Kalman filter tuning to improve orbit determination performance during maneuvers. Now with two years of data and two vehicles in orbit many capabilities of the GPSR have been identified and defined to a higher degree. For example, metrics on side-lobe tracking and off-Nadir tracking capabilities have been quantified to a high degree. This paper will seek to supplement the ESA (European Space Agency) GNC 2017 GOES-R GPSR performance paper as a deeper dive on specific tracking capabilities and performance improvements now implemented on the GOES-R and GOES-S vehicles.

GPS Receiver↗
NASA NTRS2017

Tidal Prediction

Tides are the most predictable of oceanographic phenomena, due both to the simplicity and predictability of the astronomical forcing and to the near linearity of the ocean's dynamical response. In the classical and simplest scenario, tidal prediction is based on harmonic analysis of past measurements at a fixed location. Limits to predictability arise because isolated astronomical spectral lines are broadened into "cusps" of incoherent energy, for example through interactions with non-tidal flows. Tidal prediction at locations without past measurements has historically been a major challenge, but, owing to near-global observations of modern satellite altimeters, the empirical harmonic approach now yields reasonably accurate predictions throughout most of the open ocean. Advances in numerical modeling and data assimilation allow these predictions to be refined (especially in shallow seas where observations remain insufficient to directly constrain tidal wave structure) and extended to include tidal currents. We review recent progress in the development of global and regional-scale tidal prediction capabilities, summarize accuracy of available charts, and briefly consider outstanding issues. Satellite altimetry has also helped unravel the global tidal energy budget and has clarified the role of internal tides as a sink of tidal energy. We summarize these results, and then turn to the challenging problem of predicting internal tides. To the extent that low modes remain coherent with the surface tide, elevations can be directly mapped. We review current efforts in this direction, which are already producing charts with predictive capability. However, internal tides (especially higher modes) interact much more strongly with lower-frequency ocean flows, so a significant fraction of this tidal signal is intermittent and incoherent. We close with a brief review of ongoing efforts to model global tides in combination with wind-forced ocean motions.

Harmonic Constants↗
NASA NTRS2003

Observing the Global Water Cycle from Space

This paper presents an approach to measuring all major components of the water cycle from space. The goal of the paper is to explore the concept of using a sensor-web of satellites to observe the global water cycle. The details of the required measurements and observation systems are therefore only an initial approach and will undergo future refinement, as their details will be highly important. Key elements include observation and evaluation of all components of the water cycle in terms of the storage of water-in the ocean, air, cloud and precipitation, in soil, ground water, snow and ice, and in lakes and rivers-and in terms of the global fluxes of water between these reservoirs. For each component of the water cycle that must be observed, the appropriate temporal and spatial scales of measurement are estimated, along with the some of the frequencies that have been used for active and passive microwave observations of the quantities. The suggested types of microwave observations are based on the heritage for such measurements, and some aspects of the recent heritage of these measurement algorithms are listed. The observational requirements are based on present observational systems, as modified by expectations for future needs. Approaches to the development of space systems for measuring the global water cycle can be based on these observational requirements.

Hildebrand, Peter H.↗
DOE OSTI2022

Advantages of a variable‐resolution global climate model in reproducing the seasonal evolution of East Asian summer monsoon

Abstract The East Asian summer monsoon (EASM) is unique among monsoon systems that it features meridional evolution of the summer monsoon. In this study, we evaluate the performances of a Variable‐Resolution Community Earth System Model (VR‐CESM) regionally refined over eastern China (14 km) in reproducing the seasonal evolution of EASM precipitation over China. Compared with reference datasets, VR‐CESM shows better performance than the corresponding globally uniform coarse‐resolution model CESM (quasi‐uniform 1°), especially over western China where complex local topography exists. The northward monsoon migration is closely related to low‐level southerly flows and vertical moisture advection, which are more reasonably simulated in VR‐CESM. The four critical timings of the EASM (monsoon onset, withdrawal, peak, and duration) are also better captured in VR‐CESM than in CESM. The corresponding spatial Pearson correlation coefficients of the four critical timings with respect to reference datasets are about 0.1 higher in VR‐CESM than those in CESM. Both models are most accurate in simulating monsoon onset and least accurate at simulating the monsoon peak. The overestimated zonal thermal contrast in CESM is responsible for the earlier monsoon onset and excessive precipitation in September over the Yangtze River valley. Finer resolution in VR‐CESM, especially over the Tibetan Plateau (TP), appears to be a main factor in simulating better zonal thermal contrast and seasonal evolution of the EASM.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Describing the Influence of Ball-milling on the Amorphization of Flubendazole Using the PDF and RMC Methods with X-ray Powder Diffraction Data

Flubendazole (FBZ) is a poorly water-soluble drug, and different methodologies have been proposed to improve its oral bioavailability. Obtaining the amorphous drug phase is an alternative to improve its water solubility. Several techniques for drug amorphization, such as spray drying, lyophilization, melt quenching, solvent-evaporation, and ball milling, can yield various types of structural disorder and possibly render variations in physicochemical properties. Herein, we focus on evaluating the influence of the ball-milling process on the amorphization of FBZ. The characterization of the average global and local structures before, during, and after the milling process is described by sequential Rietveld refinements, pair distribution function analysis, and the Reverse Monte Carlo method. In conclusion, we show that preserving the local structure (nearest molecules) can be responsible for avoiding the fast structure recrystallization commonly observed when using the solvent-evaporation process for the studied drug.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2021

Excitonic structure and charge separation in the heliobacterial reaction center probed by multispectral multidimensional spectroscopy

Photochemical reaction centers are the engines that drive photosynthesis. The reaction center from heliobacteria (HbRC) has been proposed to most closely resemble the common ancestor of photosynthetic reaction centers, motivating a detailed understanding of its structure-function relationship. The recent elucidation of the HbRC crystal structure motivates advanced spectroscopic studies of its excitonic structure and charge separation mechanism. We perform multispectral two-dimensional electronic spectroscopy of the HbRC and corresponding numerical simulations, resolving the electronic structure and testing and refining recent excitonic models. Through extensive examination of the kinetic data by lifetime density analysis and global target analysis, we reveal that charge separation proceeds via a single pathway in which the distinct A 0 chlorophyll a pigment is the primary electron acceptor. In addition, we find strong delocalization of the charge separation intermediate. Our findings have general implications for the understanding of photosynthetic charge separation mechanisms, and how they might be tuned to achieve different functional goals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Simulating physical and biogeochemical dynamics of the Arctic Ocean [Slides]

Ocean physics (currents, mixing, air-sea transfer of heat and gases) and biogeochemistry (carbon and oxygen cycles, ecosystem dynamics, nutrient distributions) are tightly coupled. We used the DOE-developed Energy Exascale Earth System Model (E3SM) to simulate physical and biogeochemical dynamics of the global ocean, with an emphasis on the western North Pacific. In particular, we used the grid refinement capability of E3SM’s ocean component (LANL-developed MPASOcean) to quantify the effect of model resolution on the carbon and oxygen cycles using a pair of century-long simulations that differ only in the western North Pacific grid. Regional grid refinement has a noticeable impact on biogeochemistry. Distribution of important nutrients (such as nitrate) changes the amount of photosynthesis by phytoplankton, which in turn affects air-sea transfer of CO2 and the local carbon cycle.

58 GEOSCIENCES↗
NASA NTRS1990

Microphysical fundamentals governing cirrus cloud growth: Modeling studies

For application to Global Climate Models, large scale numerical models of cirrus cloud formation and maintenance need to be refined to more reliably simulate the effects and feedbacks of high level clouds. A key aspect is how ice crystal growth is initiated in cirrus, which has started a cloud microphysical controversy between camps either believing that heterogeneous or homogeneous drop freezing is predominantly responsible for cold cirrus ice crystal nucleation. In view of convincing evidence for the existence of highly supercooled cloud droplets in the middle and upper troposphere, however, it is concluded that active ice nuclei are rather scarce at cirrus cloud altitudes, and so a new understanding of cirrus cloud formation is needed. This understanding is sought through an examination of cirrus cloud growth models.

Sassen, Kenneth↗
NASA NTRS2022

Tri-Agency Reliability Engineering Guidance: Post Mission Disposal and Extension Assessment

The Trilateral partners — the European Space Agency (ESA), Japan Aerospace Exploration Agency (JAXA), and National Aeronautics and Space Administration (NASA) and the United States Government (USG) in their execution of safe and successful missions, have a long-standing history of sustaining the shared space environment of operational Earth-Moon orbits with their global space-stewardship, or spacekeeping, of these areas. This has driven missions to limit the generation of new and long-lived debris, control debris releases, minimize accidental explosions and collisions, and ensure Post-Mission Disposal of space systems, so that the environment remains safe for future operations and explorations. Given the continued need for space systems to support global mandatory infrastructure and commercial enterprise, spacefarers are extending beyond the Trilateral partners, more and smaller satellites are being deployed, and current assets are being utilized much longer than expected. This is making space more congested than ever; therefore, the Trilateral partners are evaluating potential future debris mitigation strategies, evolving technology, developing on-orbit servicing capabilities, and advancing their abilities to assess disposal and mission extension plans. They are also sharing their lessons learned and identifying opportunities for future state-of-the-art advancements for current and future space enterprises. Sustaining the space environment cannot be ensured by any one agency or country. Thus, the Trilateral authors have shared their lessons learned, insights, and guidance, herein, on disposal and mission extension assessment strategies with the gratitude of each agency. As such, this document is not prescriptive, but was formulated to enhance value-and-risk-balanced operational decision-making, support policy refinement, and guide spacefaring partners beyond these agencies to assess their activities in space with safety and a global space-stewardship, or spacekeeping, in mind. This includes not only the disposal and mission extension assessment addressed herein, but also preserving space history, ensuring collaboration/interoperability of technology, supporting fellow operators without interfering, and the utilization of in-situ resources for the common benefit of humankind. It is the intention of the Trilateral partners that this document evolves based on community lessons learned and the introduction of new assessment methodologies. So, all readers are encouraged to share their insights with the authors from their own application of this guidance or other strategies to ensure each mission has a successful, safe, and judicious life and conclusion.

ESA↗
NASA NTRS1993

The oceanic contribution to the Earth's seasonal angular momentum budget

Seasonal variations in the speed of the Earth's rotation manifest themselves as fluctuations in the length of the day (LOD) with an amplitude of about 1000 microseconds. We know from previous work that at least 95% of these variations can be accounted for in terms of angular momentum exchanged between the atmosphere and the solid Earth. Here we examine the respective contributions of the Antarctic Circumpolar Current (ACC) and the global oceans to the Earth's seasonal angular momentum budget, using in situ data from the Drake Passage and results from both the oceanic regional model (Fine Resolution Antarctic Model -- FRAM) of Webb et al. (1991) and the global ocanic model of Maier-Reimer et al. (1993) as analyzed by Brosche et al. (1990). The estimated annual contribution of the ACC (2-4 microsec) is much smaller than the total variation in the oceanic models or the existing LOD-AAM residual (both approximately 15-20 microsec). The estimated semi-annual ACC contribution (3-8 microsec) is offset by counter-current further north in both oceanic models, which exhibit larger semi-annual variations in planetary angular momentum. Further refinements in the Earth's seasonal angular momentum budget, therefore, will require the full (planetary plus relative) contribution of the global oceans in addition to that of the ACC.

Dickey, J. O.↗
DOE OSTI2025

Projections of future climate for U.S. national assessments: past, present, future

Climate assessments consolidate our understanding of possible future climate conditions as represented by climate projections, which are largely based on the output of global climate models. Over the past 30 years, the scientific insights gained from climate projections have been refined through model structural improvements, emerging constraints on climate feedbacks, and increased computational efficiency. Within the same period, the process of assessing and evaluating information from climate projections has become more defined and targeted to inform users. As the size and audience of climate assessments has expanded, the framing, relevancy, and accessibility of projections has become increasingly important. This paper reviews the use of climate projections in national climate assessments (NCA) while highlighting challenges and opportunities that have emerged over time. Reflections and lessons learned address the continuous process to understand the broadening assessment audience and evolving user needs. Insights for future NCA development include (1) identifying benchmarks and standards for evaluating downscaled datasets, (2) expanding efforts to gather research gaps and user needs to inform how climate projections are presented in the assessment (3) providing practitioner guidance on the use, interpretation, and reporting of climate projections and uncertainty to better inform decision-making.

Assessment↗
NASA NTRS1993

Gravity recovery analysis using GPS for STEP and a low-low satellite mission

Global Positioning System (GPS) receivers on low Earth orbiting satellites can provide three-dimensional global tracking with sub-decimeter orbit accuracy. The precise GPS data can additionally be used to refine the Earth's gravity field. Satellite Test of the Equivalence Principle (STEP) is a proposed European Space Agency mission which will carry a flight GPS receiver. Using a realistic scenario for processing 5 days of GPS data, a covariance analysis is performed to obtain the expected improvement in the gravity field. Additionally, a similar analysis is then repeated for two low Earth orbiting satellites, each equipped with GPS receivers and with precise ranging measurements between them.

Muellerschroen, Ronald J.↗
NASA NTRS2002

Implementing Production Grids

We have presented the essence of experience gained in building two production Grids, and provided some of the global context for this work. As the reader might imagine, there were a lot of false starts, refinements to the approaches and to the software, and several substantial integration projects (SRB and Condor integrated with Globus) to get where we are today. However, the point of this paper is to try and make it substantially easier for others to get to the point where Information Power Grids (IPG) and the DOE Science Grids are today. This is what is needed in order to move us toward the vision of a common cyber infrastructure for science. The author would also like to remind the readers that this paper primarily represents the actual experiences that resulted from specific architectural and software choices during the design and implementation of these two Grids. The choices made were dictated by the criteria laid out in section 1. There is a lot more Grid software available today that there was four years ago, and various of these packages are being integrated into IPG and the DOE Grids. However, the foundation choices of Globus, SRB, and Condor would not be significantly different today than they were four years ago. Nonetheless, if the GGF is successful in its work - and we have every reason to believe that it will be - then in a few years we will see that the 28 functions provided by these packages will be defined in terms of protocols and MIS, and there will be several robust implementations available for each of the basic components, especially the Grid Common Services. The impact of the emerging Web Grid Services work is not yet clear. It will likely have a substantial impact on building higher level services, however it is the opinion of the author that this will in no way obviate the need for the Grid Common Services. These are the foundation of Grids, and the focus of almost all of the operational and persistent infrastructure aspects of Grids.

Johnston, William E.↗
NASA NTRS2005

Refining Martian Ages and Understanding Geological Processes From Cratering Statistics

Senior Scientist William K. Hartman presents his final report on Mars Data Analysis Program grant number NAG5-12217: The third year of the three-year program was recently completed in mid-2005. The program has been extremely productive in research and data analysis regarding Mars, especially using Mars Global Surveyor and Mars Odyssey imagery. In the 2005 alone, three papers have already been published, to which this work contributed.1) Hartmann, W. K. 200.5. Martian cratering 8. Isochron refinement and the history of Martian geologic activity Icarus 174, 294-320. This paper is a summary of my entire program of establishing Martian chronology through counts of Martian impact craters. 2) Arfstrom, John, and W. K. Hartmann 2005. Martian flow features, moraine-like rieges, and gullies: Terrestrial analogs and interrelationships. Icarus 174,32 1-335. This paper makes pioneering connections between Martian glacier-like features and terrestrial glacial features. 3) Hartmann, W.K., D. Winterhalter, and J. Geiss. 2005 Chronology and Physical Evolution of Planet Mars. In The Solar System and Beyond: Ten Years of ISSI (Bern: International Space Science Institute). This is a summary of work conducted at the International Space Science Institute with an international team, emphasizing our publication of a conference volume about Mars, edited by Hartmann and published in 2001.

Hartmann, William K.↗
NASA NTRS1982

Application of the Finite Element Method to Rotary Wing Aeroelasticity

A finite element method for the spatial discretization of the dynamic equations of equilibrium governing rotary-wing aeroelastic problems is presented. Formulation of the finite element equations is based on weighted Galerkin residuals. This Galerkin finite element method reduces algebraic manipulative labor significantly, when compared to the application of the global Galerkin method in similar problems. The coupled flap-lag aeroelastic stability boundaries of hingeless helicopter rotor blades in hover are calculated. The linearized dynamic equations are reduced to the standard eigenvalue problem from which the aeroelastic stability boundaries are obtained. The convergence properties of the Galerkin finite element method are studied numerically by refining the discretization process. Results indicate that four or five elements suffice to capture the dynamics of the blade with the same accuracy as the global Galerkin method.

Straub, F. K.↗
DOE OSTI2026

Gradient-informed Hamiltonian Monte Carlo for multicomponent CALPHAD model optimization and uncertainty quantification

CALPHAD model parameter optimization is inherently challenging due to non-smooth objective functions, high-dimensional parameter spaces, and the need for uncertainty quantification (UQ). Traditional weighted nonlinear least squares approaches are computationally efficient but local, whereas black-box global optimizers and ensemble Markov Chain Monte Carlo (MCMC) methods provide broader exploration at substantial computational cost. The objective of this work is to combine the global exploration capability of gradient-informed Hamiltonian Monte Carlo – specifically the No-U-Turn Sampler (NUTS) – with local deterministic refinement using BFGS to efficiently optimize multicomponent CALPHAD models with minimal manual intervention. Analytic gradients are computed via the Jansson derivative framework. The methodology is demonstrated on the Cr—Fe binary system and extended to the Cr—Fe—Ni ternary system with 32 degrees of freedom. For Cr—Fe, NUTS achieves comparable or superior optimality relative to ensemble MCMC while requiring over an order-of-magnitude fewer likelihood evaluations. Parameter uncertainties are quantified through NUTS sampling and propagated to thermodynamic observables using local expansion, demonstrating a novel modular approach that combines binary and ternary parameter subsets without requiring global relaxation. These results establish gradient-informed exploration as a scalable strategy for multicomponent CALPHAD optimization and provide a practical route towards efficient higher-order database development with quantified uncertainty.

36 MATERIALS SCIENCE↗
NASA NTRS1999

Parallel Tetrahedral Mesh Adaptation with Dynamic Load Balancing

The ability to dynamically adapt an unstructured grid is a powerful tool for efficiently solving computational problems with evolving physical features. In this paper, we report on our experience parallelizing an edge-based adaptation scheme, called 3D_TAG. using message passing. Results show excellent speedup when a realistic helicopter rotor mesh is randomly refined. However. performance deteriorates when the mesh is refined using a solution-based error indicator since mesh adaptation for practical problems occurs in a localized region., creating a severe load imbalance. To address this problem, we have developed PLUM, a global dynamic load balancing framework for adaptive numerical computations. Even though PLUM primarily balances processor workloads for the solution phase, it reduces the load imbalance problem within mesh adaptation by repartitioning the mesh after targeting edges for refinement but before the actual subdivision. This dramatically improves the performance of parallel 3D_TAG since refinement occurs in a more load balanced fashion. We also present optimal and heuristic algorithms that, when applied to the default mapping of a parallel repartitioner, significantly reduce the data redistribution overhead. Finally, portability is examined by comparing performance on three state-of-the-art parallel machines.

Oliker, Leonid↗