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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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All sourcesNASA NTRSDOE OSTI
NASA NTRS2005

Influence of Coronal Abundance Variations

The PI of this project was Jeff Scargle of NASA/Ames. Co-I's were Alma Connors of Eureka Scientific/Wellesley, and myself. Part of the work was subcontracted to Eureka Scientific via SAO, with Vinay Kashyap as PI. This project was originally assigned grant number NCC2-1206, and was later changed to NCC2-1350 for administrative reasons. The goal of the project was to obtain, derive, and develop statistical and data analysis tools that would be of use in the analyses of high-resolution, high-sensitivity data that are becoming available with new instruments. This is envisioned as a cross-disciplinary effort with a number of "collaborators" including some at SA0 (Aneta Siemiginowska, Peter Freeman) and at the Harvard Statistics department (David van Dyk, Rostislav Protassov, Xiao-li Meng, Epaminondas Sourlas, et al). We have developed a new tool to reliably measure the metallicities of thermal plasma. It is unfeasible to obtain high-resolution grating spectra for most stars, and one must make the best possible determination based on lower-resolution, CCD-type spectra. It has been noticed that most analyses of such spectra have resulted in measured metallicities that were significantly lower than when compared with analyses of high- resolution grating data where available (see, e.g., Brickhouse et al., 2000, ApJ 530,387). Such results have led to the proposal of the existence of so-called Metal Abundance Deficient, or "MAD" stars (e.g., Drake, J.J., 1996, Cool Stars 9, ASP Conf.Ser. 109, 203). We however find that much of these analyses may be systematically underestimating the metallicities, and using a newly developed method to correctly treat the low-counts regime at the high-energy tail of the stellar spectra (van Dyk et al. 2001, ApJ 548,224), have found that the metallicities of these stars are generally comparable to their photospheric values. The results were reported at the AAS (Sourlas, Yu, van Dyk, Kashyap, and Drake, 2000, BAAS 196, v32, #54.02), and at the conference on Statistical Challenges in Modem Astronomy (Sourlas, van Dyk, Kashyap, Drake, and Pease, 2003, SCMA 111, Eds. E.D.Feigelson, G.J.Babu, New York:Springer, p489-490). We also described the limitations of one of the most egregiously misused and misapplied statistical tests in astrophysical literature, the F-test for verifying model components (Protassov, van Dyk, Connors, Kashyap, and Siemiginowska, 2002, ApJ, 571,545). Indeed, a search through the ApJ archives turned up 170 papers in the 5 previous years that used the F-test explicitly in some form or the other, and with the vast majority of them not using it correctly! Indeed, looking at just 4 issues of the ApJ in 2001, we found 13 instances of its use, of which nine were demonstrably incorrect. Clearly, it is difficult to understate the importance of this issue. We also worked on speeding up Bayes Blocks and Sparse Bayes Blocks algorithms to make them more tractable for large searches. We also supported staistics students and postdocs in both explicit physics- model-based (spectra with tens of thousands of atomic lines) and "model-free" -- i.e. non-parametric or semi-parametric -- algorithms. Work on using more of the latter is just beginning; while using multi-scale methods for Poisson imaging has come to hition. In fact, "An Image Restoration Technique with Error Estimates", by D. Esch, A. Connors, M. Karovska, and D. van Dyk, was published by ApJ (Esch et a1.2004, ApJ, 610, 1213). The code has been delivered to M. Karovska for CXC; and is available for beta-testing upon request. The other large project we worked on was on the self-consistent modeling of logN-logs curves in the Poisson limit. logN-logs curves are a fundamental tool in the study of source populations, luminosity functions, and cosmological parameters. However, their determination is hampered by statistical effects such as the Eddington bias, incompleteness due to detection efficiency, faint source flux fluctuations, etc. We have develed a new and powerful method using the full Poisson machinery that allows us to model the logN-logs distribution of X-ray sources in a self-consistent manner. Because we properly account for all the above statistical effects, our modeling is valid over the full range of the data, and not just for strong sources, as is normally done. Using a Bayesian approach and modeling the fluxes with known functional forms such as simple or broken power-laws, and conditioning the expected photon counts on the fluxes, the background contamination, effective area, detector vignetting, and detection probability, we can delve deeply into the low counts regime and extend the usefulness of medium sensitivity surveys such as ChAMP by orders of magnitude. The built-in flexibility of the algorithm also allows a simultaneous analysis of multiple datasets. We have applied this analysis to a set a Chandra observations (Sourlas, Kashyap, Zezas, van Dyk, 2004, HEAD #8, #16.32)

Scargle, Jeffrey D.↗
NASA NTRS1999

Multi-Scale Interactions Associated with the Monsoon Onset Over South China Sea and Adjacent Regions during SCSMEX-98

Using data collected during The South China Sea Monsoon Experiment (SCSMEX) (1998) as well as from the TRMM Microwave-Imager (TMI) and precipitation radar (PR), we have studied the multi-scale interactions (meso-synoptic-intraseasonal) associated with monsoon onset over South China Sea (SCS) and its subsequent evolution. Results show that the monsoon onset (defined by development of steady wind direction and heavy precipitation) over the northern SCS occurred around May 15 -17. Prevailing southerlies and southwesterlies developed over the central SCS after May 20. Shortly after, monsoon convection developed over the whole SCS region around May 23-27. The entire onset process appeared to be delayed by about a week to 10 days compared with climatology. During late spring of 1998, mid-latitude frontal systems were particularly active. These systems strongly impacted the northern SCS convection and may have been instrumental in triggering the onset of the SCS monsoon. The Tropical Oceans and Global Atmosphere (TOGA) and Bureau of Meteorology Research Centre (BMRC) radar showed a wide variety of convective systems over the Intensive Flux Array, from frontal bands to shear-banded structure, deep convection, pop-corn type shallow convection, slow moving "fine lines" to water spout. Analysis of SSM/I wind and moisture data suggested that the delayed convective activity over the SCS may be linked to the weakened northward propagation of monsoon rain band, hence contributing to a persistence of the rainband south of the Yangtze River and the disastrous flood that occurred over this region during mid to late June, 1998.

Lau, William K. M.↗
NASA NTRS2012

Analytic and Computational Perspectives of Multi-Scale Theory for Homogeneous, Laminated Composite, and Sandwich Beams and Plates

This paper reviews the theoretical foundation and computational mechanics aspects of the recently developed shear-deformation theory, called the Refined Zigzag Theory (RZT). The theory is based on a multi-scale formalism in which an equivalent single-layer plate theory is refined with a robust set of zigzag local layer displacements that are free of the usual deficiencies found in common plate theories with zigzag kinematics. In the RZT, first-order shear-deformation plate theory is used as the equivalent single-layer plate theory, which represents the overall response characteristics. Local piecewise-linear zigzag displacements are used to provide corrections to these overall response characteristics that are associated with the plate heterogeneity and the relative stiffnesses of the layers. The theory does not rely on shear correction factors and is equally accurate for homogeneous, laminated composite, and sandwich beams and plates. Regardless of the number of material layers, the theory maintains only seven kinematic unknowns that describe the membrane, bending, and transverse shear plate-deformation modes. Derived from the virtual work principle, RZT is well-suited for developing computationally efficient, C0-continuous finite elements; formulations of several RZT-based elements are highlighted. The theory and its finite elements provide a unified and reliable computational platform for the analysis and design of high-performance load-bearing aerospace structures.

Tessler, Alexander↗
NASA NTRS2012

Analytic and Computational Perspectives of Multi-Scale Theory for Homogeneous, Laminated Composite, and Sandwich Beams and Plates

This paper reviews the theoretical foundation and computational mechanics aspects of the recently developed shear-deformation theory, called the Refined Zigzag Theory (RZT). The theory is based on a multi-scale formalism in which an equivalent single-layer plate theory is refined with a robust set of zigzag local layer displacements that are free of the usual deficiencies found in common plate theories with zigzag kinematics. In the RZT, first-order shear-deformation plate theory is used as the equivalent single-layer plate theory, which represents the overall response characteristics. Local piecewise-linear zigzag displacements are used to provide corrections to these overall response characteristics that are associated with the plate heterogeneity and the relative stiffnesses of the layers. The theory does not rely on shear correction factors and is equally accurate for homogeneous, laminated composite, and sandwich beams and plates. Regardless of the number of material layers, the theory maintains only seven kinematic unknowns that describe the membrane, bending, and transverse shear plate-deformation modes. Derived from the virtual work principle, RZT is well-suited for developing computationally efficient, C(sup 0)-continuous finite elements; formulations of several RZT-based elements are highlighted. The theory and its finite element approximations thus provide a unified and reliable computational platform for the analysis and design of high-performance load-bearing aerospace structures.

Tessler, Alexander↗
NASA NTRS2015

Attitude Ground System (AGS) For The Magnetospheric Multi-Scale (MMS) Mission

The Magnetospheric Multiscale (MMS) mission is a Solar-Terrestrial Probe mission consisting of four identically instrumented spin-stabilized spacecraft flying in an adjustable pyramid-like formation around the Earth. The formation of the MMS spacecraft allows for three-dimensional study of the phenomenon of magnetic reconnection, which is the primary objective of the mission. The MMS spacecraft were launched early on March 13, 2015 GMT. Due to the challenging and very constricted attitude and orbit requirements for performing the science, as well as the need to maintain the spacecraft formation, multiple ground functionalities were designed to support the mission. These functionalities were incorporated into a ground system known as the Attitude Ground System (AGS). Various AGS configurations have been used widely to support a variety of three-axis-stabilized and spin-stabilized spacecraft missions within the NASA Goddard Space Flight Center (GSFC). The original MMS operational concept required the AGS to perform highly accurate predictions of the effects of environmental disturbances on the spacecraft orientation and to plan the attitude maneuvers necessary to stay within the science attitude tolerance. The orbit adjustment requirements for formation control drove the need also to perform calibrations that have never been done before in support of NASA GSFC missions. The MMS mission required support analysts to provide fast and accurately calibrated values of the inertia tensor, center of mass, and accelerometer bias for each MMS spacecraft. During early design of the AGS functionalities, a Kalman filter for estimating the attitude, body rates, center of mass, and accelerometer bias, using only star tracker and accelerometer measurements, was heavily analyzed. A set of six distinct filters was evaluated and considered for estimating the spacecraft attitude and body rates using star tracker data only. Four of the six filters are closely related and were compared during support of the Time History of Events and Macroscale Interactions during Substorms (THEMIS) and Space Technology-5 (ST-5) missions. These analyses exposed high dependency and sensitivity on the knowledge of the spacecraft inertia tensor for both body rates and accelerometer bias estimation. The conclusion of the analysis led to the design of an inertia tensor calibration technique using only star tracker data. The second most important result of the analysis was the design of two separate Kalman filters to estimate the spacecraft attitude and body rates and the accelerometer bias instead of a single combined filter. In this paper, the calibration results of the mass properties, as well as the performance of the spacecraft attitude and body rates filters using flight data are presented and compared against the mission requirements.

Estimation↗
DOE OSTI2025

Hydraulic Conductivity Measurements, Utqiagvik (Barrow), Alaska, 2014

Six individual ice cores were collected from the Barrow Environmental Observatory in Barrow, Alaska, in May of 2013 as part of the Next Generation Ecosystem Experiment (NGEE). Each core was drilled at a different location to varying depths. After drilling, the cores were stored in coolers packed with dry ice and flown to Lawrence Berkeley National Laboratory (LBNL) in Berkeley, CA. 3-dimensional images of the cores were constructed using medical X-ray computed tomography (CT) scanner at 120kV. Hydraulic conductivity samples were extracted from these cores at LBNL Richmond Field Station in Richmond, CA, in February 2014 by cutting 5 to 8 inch segments using a chop saw. Samples were packed individually and stored at -20C freezing temperatures to minimize any changes in structure or loss of ice content prior to analysis. Hydraulic conductivity was determined through falling head tests using a permeameter [ELE International, Model #: K-770B] (Appendix A). Samples were placed in a latex membrane via a membrane stretcher while frozen. Use of a membrane stretcher made the membranes easier to secure and minimized contact with the sample. A clear polycarbonate sleeve, fabricated with a stainless steel ring at the bottom to keep the sleeve from floating, was placed around the sample inside the permeameter to minimize deformation during analysis. The permeameter was filled with water and 1.0 PSI of air was applied for confining pressure during sample defrost. Outflow valves were left open to allow for incremental thawing and samples were left to thaw for approximately 12 hours. After approximately 12 hours of thaw, initial falling head tests were performed. When the flow was significantly too fast or too slow, the analysis was stopped and the burette size was adjusted accordingly (i.e. a larger diameter burette was used for flows that were faster than desired or a smaller diameter burette was used for flows that were slower than desired). Two to four measurements were collected on each sample and collection stopped when the applied head load exceeded 25% change from the original load. Analyses were performed between 2 to 3 times for each sample. The final hydraulic conductivity calculations were computed using methodology of Das et al., 1985.The Next-Generation Ecosystem Experiments: Arctic (NGEE Arctic), was a 15-year research effort (2012-2027) to reduce uncertainty in Earth System Models by developing a predictive understanding of carbon-rich Arctic ecosystems and feedbacks to climate. NGEE Arctic was supported by the Department of Energy's Office of Biological and Environmental Research. The NGEE Arctic project had two field research sites: 1) located within the Arctic polygonal tundra coastal region on the Barrow Environmental Observatory (BEO) and the North Slope near Utqiagvik (Barrow), Alaska and 2) multiple areas on the discontinuous permafrost region of the Seward Peninsula north of Nome, Alaska. Through observations, experiments, and synthesis with existing datasets, NGEE Arctic provided an enhanced knowledge base for multi-scale modeling and contributed to improved process representation at global pan-Arctic scales within the Department of Energy's Earth system Model (the Energy Exascale Earth System Model, or E3SM), and specifically within the E3SM Land Model component (ELM).

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Integrated Molten Salt Reactor Modeling Capabilities in NEAMS Thermal Hydraulics Tools

The DOE neams program supports a full range of computational thermal fluids analysis capabilities and code developments for a broad range of advanced reactor concepts. The research and development approach under the thermal fluids technical area synergistically combines three length and time scales in a hierarchical multi-scale approach. To enable multi-scale thermal fluids capability using these codes, a key joint effort has been underway to develop an integrated system- and engineering-scale thermal fluids analysis capability, through integration of SAM and Pronghorn codes, both based on the MOOSE framework. This report summarizes recent advances in developing an integrated system- and engineering-scale modeling capability for the msr concept, which has gained significant interest in recent years. A consistent framework was established by coupling Pronghorn and SAM through the Saline interface, with thermophysical properties provided by the Molten Salt Thermal Property Database (MSTDB-TP). Further improvements were made to the coupling schemes and domain-overlapping strategies, enhancing the stability and robustness of multi-code simulations. Verification and validation efforts demonstrate the accuracy of this integration across a range of benchmark problems, including one-dimensional heated pipe flows, three-dimensional natural convection loops with evolving isotopic compositions, and \gls{msre} demonstration cases. Within Pronghorn, new capabilities were introduced to model corrosion and noble-metal plating phenomena, supported by an extended thermal-hydraulics framework and refined turbulence treatments. To capture two-phase flow behavior, a multiphase Euler–Euler model was implemented in Pronghorn, including advanced closure relations, high-resolution advection techniques, and capillary force reconstruction. Preliminary verification cases confirm the fidelity of the approach, while planned validation efforts target canonical multiphase benchmarks and application to msr components such as the msre pump bowl. Finally, updates to SAM’s msr mass transfer modeling were extended to consider noble gas migration into porous structures like graphite. The point kinetics model was updated to include reactivity feedback contributions from any defined species, such as xenon. The gas transport model was expanded for applicability to gas mixtures, bubble efflux phenomena, and species transport between liquid and gas phases. A selection of multi-scale Sherwood number correlations from MOSCATO/NekRS and multi-phase correlations from literature have been added for improved accuracy in calculating mass transfer coefficients. A companion effort on developing system-level redox corrosion has also been incorporated into SAM. Collectively, these enhancements strengthen the predictive capability of SAM and Pronghorn for simulating MSR thermal-hydraulics, corrosion, multiphase behavior, and fission-product transport, providing a more complete toolset for design, safety analysis, and licensing support of next-generation \gls{msr}s.

42 - ENGINEERING↗
DOE OSTI2025

A detailed study of pre-heating effects in electron beam melting powder bed fusion process

Metal-based additive manufacturing processes, such as powder bed fusion with electron beam (PBF-EB) process, also referred to as electron beam melting (EBM), can produce high-density parts with minimal residual stresses due to the uniform and coherent preheating of the powder bed. However, understanding and controlling the multiple stages of preheating is required to enable the production of high-quality, consistent parts of various materials. This work presents a large-scale, multi-layer, three-dimensional numerical analysis focused on studying the preheating stages for predicting thermal history during the PBF-EB process. The model follows a continuous multi-stage cyclic process, that incorporates all the main stages of the PBF-EB process for 316 L stainless steel. This includes the gradual deposition of a new powder layer, the first and second preheating levels of the powder bed, and the energy deposition during melting (excluding the actual melt-pool behavior simulation). The model employs an adaptive time-scaling approach that automatically adjusts the energy deposition for each solution time-increment. This allows for localized changes in time-resolution over an otherwise computationally expensive multi-layer procedure. The material property variations are also taken into account, with an emphasis on the subtle irreversible changes in powder effective thermal conductivity after the two requisite preheating stages of the powder bed. This effect is studied using simplified conductivity models from the literature for partially sintered powder, validated by a dedicated experiment and numerical simulation. The large-scale model is then used to estimate the actual temperatures during first and second preheating levels for 316 L steel, which is not yet fully supported commercially for PBF-EB. Model predictions are corroborated by experiments, using and analyzing IR images, taken at the completion of each layer by the machine’s built-in infrared camera. The current model also incorporates a qualitative assessment for the effects of conductivity change during pre-heating, as well as evaluates the applicability of the time-scaling approach.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Integrated geological, economic, and risk assessment of underground hydrogen storage

Underground hydrogen storage (UHS) is a promising option to buffer variable renewable power and support the hydrogen economy. Yet this technology is early-stage, and key uncertainties remain about how coupled processes such as geochemical and geomechanical impacts affect long-term storage security. In this paper, we seek to integrate the results from a large, multi-scale research program to quantify core feasibility metrics and situate these studies within ongoing efforts. Through this work, we evaluate hydrogen recoverability during storage by assessing diffusive losses, losses to geochemical interactions and their subsequent impact on geomechanical properties, and losses to residual saturation during injection and withdrawal. Molecular and laboratory studies show that lithologic heterogeneity, pore geometry, and mineral surface chemistry govern hydrogen–rock interactions, controlling loss pathways. High-pressure coreflooding is used to estimate relative permeabilities and measure parameters needed for reservoir-scale sensitivity analyses. These core-scale experiments found early hydrogen breakthrough at low saturations driven by capillary and viscous fingering, which limits pore-space utilization at early times, while repeated injection and withdrawal cycles improve deliverability over time. Technoeconomic factors and purity requirements for end uses are also considered as part of our comprehensive feasibility analysis. Finally, we underscore the importance of geophysical monitoring and tailored injection strategies to maintain integrity and efficiency. Together, these results provide a quantitative foundation for safe, scalable deployment of UHS and highlight priorities for future integrated studies.

08 HYDROGEN↗
DOE OSTI2025

Multi-scale Interaction Mechanism for Edge-Localized-Mode Suppression in the Tokamak Edge

A central challenge in fusion energy is reconciling the high-confinement mode required for reactor performance with the intense intermittent relaxation events it produces, known as edge-localized modes. These instabilities arise in the steep pressure pedestal at the plasma edge when magnetohydrodynamic thresholds are crossed, inflicting damaging heat loads on reactor components. Here, we show that multiscale interactions between microscopic turbulence and macroscopic magnetohydrodynamic modes provide encouraging prospects for self-organized edge-localized modes regulation. Using direct quantitative measurements of multiscale modes, eddy dynamics, and turbulent flux, we show that small-scale electron drift wave turbulence actively scatters the large-scale peeling-ballooning modes. This scattering decorrelates the pressure and velocity fields of the instability, so arresting its growth. Our modeling and theoretical analysis confirm this suppression mechanism is effective even when conventional linear stability thresholds are exceeded. This work establishes a nonlinear principle for edge-localized modes stability, revealing how ambient micro-turbulence can be leveraged to maintain a macro-stable, high-performance pedestal for future fusion reactors.

experimental nuclear physics↗
DOE OSTI2025

Modification and analysis of context-specific genome-scale metabolic models: methane-utilizing microbial chassis as a case study

ABSTRACT Context-specific genome-scale model (CS-GSM) reconstruction is becoming an efficient strategy for integrating and cross-comparing experimental multi-scale data to explore the relationship between cellular genotypes, facilitating fundamental or applied research discoveries. However, the application of CS modeling for non-conventional microbes is still challenging. Here, we present a graphical user interface that integrates COBRApy, EscherPy, and RIPTiDe, Python-based tools within the BioUML platform, and streamlines the reconstruction and interrogation of the CS genome-scale metabolic frameworks via Jupyter Notebook. The approach was tested using -omics data collected for Methylotuvimicrobium alcaliphilum 20Z R , a prominent microbial chassis for methane capturing and valorization. We optimized the previously reconstructed whole genome-scale metabolic network by adjusting the flux distribution using gene expression data. The outputs of the automatically reconstructed CS metabolic network were comparable to manually optimized i IA409 models for Ca-growth conditions. However, the CS model questions the reversibility of the phosphoketolase pathway and suggests higher flux via primary oxidation pathways. The model also highlighted unresolved carbon partitioning between assimilatory and catabolic pathways at the formaldehyde-formate node. Only a very few genes and only one enzyme with a predicted function in C1 metabolism, a homolog of the formaldehyde oxidation enzyme ( fae1-2 ), showed a significant change in expression in La-growth conditions. The CS-GSM predictions agreed with the experimental measurements under the assumption that the Fae1-2 is a part of the tetrahydrofolate-linked pathway. The cellular roles of the tungsten (W)-dependent formate dehydrogenase ( fdhAB ) and fae homologs ( fae1-2 and fae3 ) were investigated via mutagenesis. The phenotype of the f dhAB mutant followed the model prediction. Furthermore, a more significant reduction of the biomass yield was observed during growth in La-supplemented media, confirming a higher flux through formate. M. alcaliphilum 20Z R mutants lacking fae1-2 did not display any significant defects in methane or methanol-dependent growth. However, contrary to fae1, the fae1-2 homolog failed to restore the formaldehyde-activating enzyme function in complementation tests. Overall, the presented data suggest that the developed computational workflow supports the reconstruction and validation of CS-GSM networks of non-model microbes. IMPORTANCE The interrogation of various types of data is a routine strategy to explore the relationship between genotype and phenotype. An efficient approach for integrating and cross-comparing experimental multi-scale data in the context of whole-genome-based metabolic network reconstruction becomes a powerful tool that facilitates fundamental and applied research discoveries. The present study describes the reconstruction of a context-specific (CS) model for the methane-utilizing bacterium, Methylotuvimicrobium alcaliphilum 20Z R . M. alcaliphilum 20Z R is becoming an attractive microbial platform for the production of biofuels, chemicals, pharmaceuticals, and bio-sorbents for capturing atmospheric methane. We demonstrate that this pipeline can help reconstruct metabolic models that are similar to manually curated networks. Furthermore, the model is able to highlight previously overlooked pathways, thus advancing fundamental knowledge of non-model microbial systems or promoting their development toward biotechnological or environmental implementations.

Kulyashov, M. A.↗
DOE OSTI2025

Disentangling the Impacts of Microtopography and Shrub Distribution on Snow Depth in a Subarctic Watershed: Toward a Predictive Understanding of Snow Spatial Variability: Supporting Data and Code

This repository contains R code and associated datasets for reproducing the analysis described in the manuscript titled “Disentangling the Impacts of Microtopography and Shrub Distribution on Snow Depth in a Subarctic Watershed: Toward a Predictive Understanding of Snow Spatial Variability” (DOI: 10.1029/2024JG008604). The provided scripts facilitate a comprehensive analysis of snow depth variability influenced by microtopography and vegetation distribution in a subarctic watershed. Included datasets are high-resolution spatial maps of snow depth, terrain elevation, vegetation height, and distance from shrubs taller than 1 meter, all formatted as text files (.txt). These data are fully describe in doi:10.15485/2316038. Users can adapt the provided R scripts to accommodate different data formats or larger spatial domains, noting that some output files may require modification due to their size.The code includes implementations for boosted regression tree analysis adapted from methods outlined in Elith et al. (2008). Users interested in understanding or modeling landscape-scale snow distribution patterns, particularly in Arctic or subarctic ecosystems, will find this package useful. The Next-Generation Ecosystem Experiments: Arctic (NGEE Arctic), was a research effort to reduce uncertainty in Earth System Models by developing a predictive understanding of carbon-rich Arctic ecosystems and feedbacks to climate. NGEE Arctic was supported by the Department of Energy's Office of Biological and Environmental Research.The NGEE Arctic project had two field research sites: 1) located within the Arctic polygonal tundra coastal region on the Barrow Environmental Observatory (BEO) and the North Slope near Utqiagvik (Barrow), Alaska and 2) multiple areas on the discontinuous permafrost region of the Seward Peninsula north of Nome, Alaska.Through observations, experiments, and synthesis with existing datasets, NGEE Arctic provided an enhanced knowledge base for multi-scale modeling and contributed to improved process representation at global pan-Arctic scales within the Department of Energy's Earth system Model (the Energy Exascale Earth System Model, or E3SM), and specifically within the E3SM Land Model component (ELM).

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Fostering a Guiding Multiscale Model for the Development of Advanced MgB 2 Hydrogen Storage Materials (Final Technical Report)

Project Goal and Objective. The demand for energy and for an upgraded energy infrastructure has steadily grown, as have the needs for energy independence and alternatives to our reliance on petroleum. Hydrogen is considered the most viable fuels for wide-scale implementation in the near future as it is less-polluting, non-toxic, and has more stored energy than petroleum. It is envisioned that hydrogen can eventually become the prime energy carrier, integrating the transportation, grid, and chemical sectors in a way that improves resiliency, diversifies feedstocks, and affords new economic opportunities. A key remaining challenge is the development materials with enhanced gravimetric and volumetric hydrogen storage capacities that offer a higher performance than compressed gas. These materials would eliminate the need for large-scale compression, thereby dramatically reducing the footprint and cost of gas storage. The high gravimetric and volumetric hydrogen capacities of complex hydrides has prompted an intensive investigation of the potential of this class of materials as hydrogen storage media over the past 25 years. Among the many complex hydrides that have been explored, magnesium borohydride, Mg(BH 4 ) 2 , has been found to possess the best combination of practical thermodynamic properties. These include a gravimetric H 2 density of 14.9 wt% H 2 and thermodynamics for the dehydrogenation of Mg(BH 4 ) 2 to MgB 2 (equation 1) (ΔH° = 39 kJ/mol H 2 , ΔS = 112 J/K mol H 2 ) which lie in the narrow window required Mg(BH 4 ) 2 $\Leftrightarrow$ MgB 2 + 4 H 2 (1) for reversibility under moderate pressure and temperature. However, overcoming the extremely slow kinetics of the reversible release of hydrogen by this material in the solid state is a daunting challenge. At temperatures greater than 400 °C, the borohydride releases up to 14 wt% hydrogen giving MgB 2 . We discovered that the direct re-hydrogenation of MgB 2 to Mg(BH 4 ) 2 can be accomplished under 950 bar H 2 at 400 °C. While this demonstrated that complete reversibility can be achieved, the conditions employed are far too extreme for commercial hydrogen storage applications. More recently, we found through US DOE funded research projects (EERE HyMARC and HySCOR), that hydrogen cycling, can be accomplish at much milder conditions upon modification of the borohydride or boride. Guided by these discoveries these discoveries, the objective of this research project was to obtain key information that will enable the development of a model of reversible hydrogenation of MgB 2 to Mg(BH 4 ) 2 . The ultimate goal of our efforts is to attain a model of this transformation that can be utilized to accelerate development further advanced materials. This project directly follows on discoveries that were made over the course of a US DOE, EERE HyMARC project that was focused on improvement of the hydrogen cycling kinetics of modified MgB 2 . We found that that mechanical milling with graphene results the desired, pronounced kinetic enhancement. The dramatic lowering of the conditions required for the hydrogenation of MgB 2 is a significant step towards overcoming its chemical inertness allowing its development as a practical onboard hydrogen storage material. However, the exact nature of the modification(s) of MgB 2 that is responsible for its activation towards hydrogenation is completely unknown. This situation is not unique, as efforts to develop hydrogen storage materials typically have a narrow focus rather than a comprehensive approach that takes atomic level bonding and structure; molecular dynamics; long range, nano- and mesoscale-structure and their interconnection all into account. The goal of this project was the development of a comprehensive, multi-scale computational model of reversible hydrogenation of MgB 2 to Mg(BH 4 ) 2 that can be utilized for development of higher performance versions of the modified material. Development of the model requires determination of: 1) the bulk, nano-scale, and meso-scale structural changes occurring at elevated pressure following mechano-chemical modification of MgB 2 ; 2) the reaction pathway of the reversible hydrogenation of MgB 2 to Mg(BH 4 ) 2 ; 3) the effect of elevated pressure and mechano-chemical modification on the chemical reaction pathways; 4) the interactions at solid-gas interfaces; and particle surfaces; and 5) the kinetics and thermodynamic parameters associated with each step of the hydrogenation reaction pathway. This investigation required advanced techniques as preliminary, standard XRD, 11 B NMR, and FTIR analysis showed no signs of material modification. In order to gain this level of understanding of modified MgB 2 , required the teaming of a diverse group of experts and state-of-the art experimental capabilities at the University of Hawaii at Manoa (UHM) and collaborating National Laboratories: Craig Jensen , Department of Chemistry (PI and Project Director), solid state, solution, and high pressure NMR spectroscopy; solid-state synthesis; and high pressure hydrogenation (collaboration with SNL); Godwin Severa , Hawaii Natural Energy Institute (co-PI) calorimetry; infrared and Raman spectroscopy (collaboration with NREL); Dera , high pressure X-ray diffraction including in situ experiments (collaboration with ANL); Hope Ishii , Hawaii Institute of Geophysics electron microscopy investigations (collaboration with LBNL); and Joe Brown , Mechanical Engineering , material electronic structure and electric field effects.

08 HYDROGEN↗
DOE OSTI2025

Integrated Molten Salt Reactor Modeling Capabilities in NEAMS Thermal Hydraulics Tools

The DOE Nuclear Energy Advanced Modeling and Simulation (NEAMS) program supports a full range of computational thermal fluids analysis capabilities and code developments for a broad range of advanced reactor concepts. The research and development approach under the thermal fluids technical area synergistically combines three length and time scales in a hierarchical multi-scale approach. To enable multi-scale thermal fluids capability using these codes, a key joint effort has been underway to develop an integrated system- and engineering-scale thermal fluids analysis capability, through integration of SAM and Pronghorn codes, both based on the MOOSE framework.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
NASA NTRS2003

On the Computation of Space-Time Correlations by Large-Eddy Simulation

Numerical comparisons in decaying isotropic turbulence suggest that there exist discrepancies in time correlations evaluated by DNS and LES using eddy-viscosity-type SGS models. This is consistent with the previous observations in forced isotropic turbulence. Therefore, forcing is not the main cause of the discrepancies. Comparisons among different SGS models in the LES also indicate that the model choice affects the time correlations in the LES. The multi-scale LES method using the dynamic Smagorinsky model on the small scale equation is the most accurate of the all models, the classic Smagorinsky model is the least accurate and the dynamic Smagorinsky model and spectral eddy viscosity model give intermediate results with small differences. The generalized sweeping hypothesis implies that time correlations in decaying isotropic turbulence are mainly determined by the instantaneous energy spectra and sweeping velocities. The analysis based on the sweeping hypothesis explains the discrepancies in our numerical simulations: the LES overpredicts the decorrelation time scales because the sweeping velocities are smaller than the DNS values, and underpredicts the magnitudes of time correlations because the energy spectrum levels are lower than the DNS ones. Since the sweeping velocity is determined by the energy spectra, one concludes that an accurate prediction of the instantaneous energy spectra guarantees the accuracy of time correlations. An analytical expression of sound power spectra based on Lighthill's theory and the quasi-normal closure assumption suggests that the sound power spectra are sensitive to errors in time correlations. Small errors in time correlations can cause significant errors in the sound power spectra, which exhibit a sizable drop at moderate to high frequencies accompanied by a shift of the peaks to lower frequencies. Based on the above analysis, two possible ways to improve the acoustic power spectrum predictions can be considered. The first is to construct better SGS models to improve the LES accuracy for time correlations. The second is to remedy the temporal statistics of the Lighthill stress tensor in order to "recover" the contribution from the unresolved scales in LES to time correlations.

He, Guo-Wei↗
NASA NTRS2003

Multi-scale variation in spatial heterogeneity for microbial community structure in an eastern Virginia agricultural field

To better understand the distribution of soil microbial communities at multiple spatial scales, a survey was conducted to examine the spatial organization of community structure in a wheat field in eastern Virginia (USA). Nearly 200 soil samples were collected at a variety of separation distances ranging from 2.5 cm to 11 m. Whole-community DNA was extracted from each sample, and community structure was compared using amplified fragment length polymorphism (AFLP) DNA fingerprinting. Relative similarity was calculated between each pair of samples and compared using geostatistical variogram analysis to study autocorrelation as a function of separation distance. Spatial autocorrelation was found at scales ranging from 30 cm to more than 6 m, depending on the sampling extent considered. In some locations, up to four different correlation length scales were detected. The presence of nested scales of variability suggests that the environmental factors regulating the development of the communities in this soil may operate at different scales. Kriging was used to generate maps of the spatial organization of communities across the plot, and the results demonstrated that bacterial distributions can be highly structured, even within a habitat that appears relatively homogeneous at the plot and field scale. Different subsets of the microbial community were distributed differently across the plot, and this is thought to be due to the variable response of individual populations to spatial heterogeneity associated with soil properties. c2003 Federation of European Microbiological Societies. Published by Elsevier Science B.V. All rights reserved.

NASA Discipline Life Support Systems↗
NASA NTRS2010

NASA Giovanni Tool for Visualization and Analysis Support for the YOTC Program

The fundamental challenges to overcoming our shortcomings in understanding and modeling/predicting tropical convection have been two folds: I) the need to represent the broad range of scales applicable to the tropical organization problem (i.e. cumulus to planetary), and II) the lack of observations that adequately and simultaneously characterize this broad range of scales and that also provide three-dimensional information on thermodynamic, radiative and dynamical interactions, including cloud microphysical processes. Because the goal of Overview of Year Of Tropical Convection (YOTC) involves examining a scientifically complex, multi-scale "process", rather than documenting the characteristics of a single parameter (e.g., SST, cloud cover), YOTC has an IOP perspective that targets a period, May 2008 - April 2010, long enough to encompass many cases of tropical convection activity in many of its most challenging yet influential forms. This includes mesoscale and synoptic variability, easterly waves and hurricanes, convectively coupled waves, the MJO, and the culmination of these in terms of the monsoon, their interactions with the extra-tropics, and mean characteristics such as tropical-to-subtropical transitions. The YOTC time period and length are driven in part by the following: 1) keeping the multi-sensor/multi-platform and model-analyses data sets and associated infrastructure manageable, 2) facilitating a focused effort by the research and operational communities on a specific scientific problem, and 3) capitalizing on the recent key additions to the armada of satellites (e.g., CloudSat and CALIPSO).

Ostrenga, Dana↗
NASA NTRS2014

The Parallel System for Integrating Impact Models and Sectors (pSIMS)

We present a framework for massively parallel climate impact simulations: the parallel System for Integrating Impact Models and Sectors (pSIMS). This framework comprises a) tools for ingesting and converting large amounts of data to a versatile datatype based on a common geospatial grid; b) tools for translating this datatype into custom formats for site-based models; c) a scalable parallel framework for performing large ensemble simulations, using any one of a number of different impacts models, on clusters, supercomputers, distributed grids, or clouds; d) tools and data standards for reformatting outputs to common datatypes for analysis and visualization; and e) methodologies for aggregating these datatypes to arbitrary spatial scales such as administrative and environmental demarcations. By automating many time-consuming and error-prone aspects of large-scale climate impacts studies, pSIMS accelerates computational research, encourages model intercomparison, and enhances reproducibility of simulation results. We present the pSIMS design and use example assessments to demonstrate its multi-model, multi-scale, and multi-sector versatility.

crop modeling↗