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Atomistic Method Applied to Computational Modeling of Surface Alloys
The formation of surface alloys is a growing research field that, in terms of the surface structure of multicomponent systems, defines the frontier both for experimental and theoretical techniques. Because of the impact that the formation of surface alloys has on surface properties, researchers need reliable methods to predict new surface alloys and to help interpret unknown structures. The structure of surface alloys and when, and even if, they form are largely unpredictable from the known properties of the participating elements. No unified theory or model to date can infer surface alloy structures from the constituents properties or their bulk alloy characteristics. In spite of these severe limitations, a growing catalogue of such systems has been developed during the last decade, and only recently are global theories being advanced to fully understand the phenomenon. None of the methods used in other areas of surface science can properly model even the already known cases. Aware of these limitations, the Computational Materials Group at the NASA Glenn Research Center at Lewis Field has developed a useful, computationally economical, and physically sound methodology to enable the systematic study of surface alloy formation in metals. This tool has been tested successfully on several known systems for which hard experimental evidence exists and has been used to predict ternary surface alloy formation (results to be published: Garces, J.E.; Bozzolo, G.; and Mosca, H.: Atomistic Modeling of Pd/Cu(100) Surface Alloy Formation. Surf. Sci., 2000 (in press); Mosca, H.; Garces J.E.; and Bozzolo, G.: Surface Ternary Alloys of (Cu,Au)/Ni(110). (Accepted for publication in Surf. Sci., 2000.); and Garces, J.E.; Bozzolo, G.; Mosca, H.; and Abel, P.: A New Approach for Atomistic Modeling of Pd/Cu(110) Surface Alloy Formation. (Submitted to Appl. Surf. Sci.)). Ternary alloy formation is a field yet to be fully explored experimentally. The computational tool, which is based on the BFS (Bozzolo, Ferrante, and Smith) method for the calculation of the energetics, consists of a small number of simple PCbased computer codes that deal with the different aspects of surface alloy formation. Two analysis modes are available within this package. The first mode provides an atom-by-atom description of real and virtual stages 1. during the process of surface alloying, based on the construction of catalogues of configurations where each configuration describes one possible atomic distribution. BFS analysis of this catalogue provides information on accessible states, possible ordering patterns, and details of island formation or film growth. More importantly, it provides insight into the evolution of the system. Software developed by the Computational Materials Group allows for the study of an arbitrary number of elements forming surface alloys, including an arbitrary number of surface atomic layers. The second mode involves large-scale temperature-dependent computer 2. simulations that use the BFS method for the energetics and provide information on the dynamic processes during surface alloying. These simulations require the implementation of Monte-Carlo-based codes with high efficiency within current workstation environments. This methodology capitalizes on the advantages of the BFS method: there are no restrictions on the number or type of elements or on the type of crystallographic structure considered. This removes any restrictions in the definition of the configuration catalogues used in the analytical calculations, thus allowing for the study of arbitrary ordering patterns, ultimately leading to the actual surface alloy structure. Moreover, the Monte Carlo numerical technique used for the large-scale simulations allows for a detailed visualization of the simulated process, the main advantage of this type of analysis being the ability to understand the underlying features that drive these processes. Because of the simplicity of the BFS method for e energetics used in these calculations, a detailed atom-by-atom analysis can be performed at any point in the simulation, providing necessary insight on the details of the process. The main objective of this research program is to develop a tool to guide experimenters in understanding and interpreting often unexpected results in alloy formation experiments. By reducing the computational effort without losing physical accuracy, we expect that powerful simulation tools will be developed in the immediate future, which will allow material scientists to easily visualize and analyze processes at a level not achievable experimentally.
Effects of Void Morphology on Detonation Initiation of PBX 9502 [Slides]
This thesis defense covers Background/Motivation, High-Temperature SDT Measurements of PBX 9502, Neutron Scattering Measurements of PBX 9502, Reactive Burn Modeling of PBX 9502 Using SURF, Conclusion, and Future Work.
EGS Collab Experiment 1: Common Discrete Fracture Network
This package includes data and models that support hydraulic fracture stimulation and fluid circulation experiments in the Sanford Underground Research Facility (SURF). A paper by Schwering et al. (2020) describes the deterministic basis for developing a "common" discrete fracture network (CDFN) model of significant natural fractures in EGS Collab Testbed 1 on the 4850-Level of SURF. The ReadMe for this model shows drift, wells, scanlines, fracture data, interpreted fractures, and geophysical visualizations. There is also a summary of the data that was used in this experiment and includes results from reviewing core, televiewer (TV) logs, core-TV depth/feature registration, and from mapping weeps in the 4850-Level drift. The CDFN is intended to be a baseline model of the pre-stimulated testbed (though some observations from stimulation helped inform the model).
Deterministic Discrete Fracture Network (DFN) Model for the EGS Collab Project on the 4850 Level of the Sanford Underground Research Facility (SURF)
The EGS Collab is conducting hydraulic fracture stimulation and fluid circulation experiments in the Sanford Underground Research Facility (SURF) located in Lead, South Dakota. A total of eight ~60m-long subhorizontal boreholes were drilled from the 4850 Level (~1.5 km below the ground surface) into the crystalline rock of this former mine. Six of these holes are used for geophysical monitoring, one is used for hydraulic fracture stimulation, and the remaining hole was designed as a production borehole that receives water from the injection well via the induced and natural fracture system. The primary goal of creating the discrete fracture network model is to show that these modeling methods are critical for the development of enhanced geothermal systems (EGS). This includes the prediction of rock behavior during fracturing and during an extended period of water flow between the parallel injection and production boreholes. Understanding the results from the induced fracturing and flow is complicated by the presence of significant natural fractures that interact with the stimulation and/or flow pathways. The delineation and characterization of natural fractures is thus an important part of the project, and therefore a model of the Discrete Fracture Network (DFN) was developed on a deterministic basis. The DFN was populated using observations and interpretations integrated from drift (horizontal passageways that allow access in the underground) fracture mapping, analysis of core recovered from the eight boreholes, borehole televiewer logs and videos, and observations of flow between and within boreholes and in the drift. The natural fracture system is dominated by a pervasive northwest-trending, steeply dipping shear system that is identifiable in the drifts and the core. Hydraulic fracture stimulation, flow/tracer circulation tests, and geophysical monitoring revealed that the behavior of the injected water, and perhaps the growth of induced fractures, has been significantly influenced by the existing fractures identified in the DFN.
Numerical simulations of the Los Alamos gapstick experiment
The gapstick is a high explosive (HE) sensitivity test recently developed at Los Alamos. The experiment design was motivated by the traditional gap test and consists of a series of HE and inert pellets in a rate stick configuration. The inert pellets are made increasingly longer so that eventually the attenuated shock is unable to initiate the next HE pellet. While the gapstick is a mechanically simple experiment it poses several challenges for numerical simulation. In particular, accurately modeling the HE initiation and detonation phenomena requires a reactive burn model with sufficient mesh resolution to capture the reaction scales. In this work, the Scaled Uniform Reactive Front (SURF) and Arrhenius Wescott-Stewart-Davis (AWSD) burn models are used for simulations of a PBX 9501 (95 wt% HMX, 5% binder) gapstick. Furthermore, the material model for the inert pellet material, Polyvinylidene Fluoride (PVDF), has a direct influence on the shock propagation and a new equation of state (EOS) calibration for PVDF is developed using available Hugoniot data. Despite some challenges, the simulations are able to reasonably predict shock transit velocities and detonation failure in the gapstick.
A Clue to the Extent of Convective Mixing Inside Massive Stars: The Surface Hydrogen Abundances of Luminous Blue Variables and Hydrogen-Poor Wolf-Rayet Stars
Interior layers of stars that have been exposed by surface mass loss reveal aspects of their chemical and convective histories that are otherwise inaccessible to observation. It must be significant that the surface hydrogen abundances of luminous blue variables (LBVs) show a remarkable uniformity, specifically X(sub surf) = 0.3 - 0.4, while those of hydrogen-poor Wolf-Rayet (WN) stars fall, almost without exception, below these values, ranging down to X(sub surf) = 0. According to our stellar model calculations, most LBVs are post-red-supergiant objects in a late blue phase of dynamical instability, and most hydrogen-poor WN stars are their immediate descendants. If this is so, stellar models constructed with the Schwarzschild (temperature-gradient) criterion for convection account well for the observed hydrogen abundances, whereas models built with the Ledoux (density-gradient) criterion fail. At the brightest luminosities, the observed hydrogen abundances of LBVs are too large to be explained by any of our highly evolved stellar models, but these LBVs may occupy transient blue loops that exist during an earlier phase of dynamical instability when the star first becomes a yellow supergiant. Independent evidence concerning the criterion for convection, which is based mostly on traditional color distributions of less massive supergiants on the Hertzsprung-Russell diagram, tends to favor the Ledoux criterion. It is quite possible that the true criterion for convection changes over from something like the Ledoux criterion to something like the Schwarzschild criterion as the stellar mass increases.
Mixing in the Extratropical Stratosphere: Model-measurements Comparisons using MLM Diagnostics
We evaluate transport processes in the extratropical lower stratosphere for both models and measurements with the help of equivalent length diagnostic from the modified Lagrangian-mean (MLM) analysis. This diagnostic is used to compare measurements of long-lived tracers made by the Cryogenic Limb Array Etalon Spectrometer (CLAES) on the Upper Atmosphere Research Satellite (UARS) with simulated tracers. Simulations are produced in Chemical and Transport Models (CTMs), in which meteorological fields are taken from the Goddard Earth Observing System Data Assimilation System (GEOS DAS), the Middle Atmosphere Community Climate Model (MACCM2), and the Geophysical Fluid Dynamics Laboratory (GFDL) "SKYHI" model, respectively. Time series of isentropic equivalent length show that these models are able to capture major mixing and transport properties observed by CLAES, such as the formation and destruction of polar barriers, the presence of surf zones in both hemispheres. Differences between each model simulation and the observation are examined in light of model performance. Among these differences, only the simulation driven by GEOS DAS shows one case of the "top-down" destruction of the Antarctic polar vortex, as observed in the CLAES data. Additional experiments of isentropic advection of artificial tracer by GEOS DAS winds suggest that diabatic movement might have considerable contribution to the equivalent length field in the 3D CTM diagnostics.
Complementary Subsurface Characterization Methods to Develop a Geologic Model for the EGS Collab Experiment, Sanford Underground Research Facility
The EGS (Enhanced Geothermal Systems) Collab project was performed within the Sanford Underground Research Facility (SURF) with a goal of understanding processes and evaluation of models related to hydraulic stimulation of rock at depth. The present work deals with the development of Testbed 2 where experiments were conducted at a depth of 1.25 km and were located within a well-characterized testbed in a metamorphic, amphibolite host rock. A total of eleven boreholes varying in length between 10.6 m and 81.2 m were continuously cored to develop the testbed. In addition to the continuous coring of the amphibolite host rock, geophysical instrumentation supporting electrical resistivity tomography (ERT), microearthquake (MEQ) detection, and optical fiber providing distributed temperature sensing (DTS) and distributed acoustic sensing (DAS) were installed in the monitoring boreholes, all of which produced a comprehensive complementary suite of characterization and monitoring technologies. Pre-stimulation characterization of the groundwater conditions identified only two hydraulically significant fractures, neither of which transects the central portion of the testbed. Flow and pressure monitoring indicated low preexisting pore pressure conditions likely affected by the mine openings.
Complementary Subsurface Characterization Methods to Develop a Geologic Model for the EGS Collab Experiment, Sanford Underground Research Facility
The EGS (Enhanced Geothermal Systems) Collab project was performed within the Sanford Underground Research Facility (SURF) with a goal of understanding processes and evaluation of models related to hydraulic simulation of rock at depth. The present work deals with the development of Testbed 2 where experiments were conducted at a depth of 1.25 km and were located within a well-characterized testbed in a metamorphic, amphibolite host rock. A total of eleven boreholes varying in length between 10.6 m and 81.2 m were continuously cored to develop the testbed. In addition to the continuous coring of the amphibolite host rock, geophysical instrumentation supporing electrical resisivity tomography (ERT), microearthquake (MEQ) detection, and optical fiber providing distributed temperature sensing (DTS) and distributed acoustic sensing (DAS) were installed in the monitoring boreholes, all of which produced a comprehensive complementary suite of characterization and monitoring technologies.
Deterministic Discrete Fracture Network (DFN) Model for the EGS Collab Project on the 4850 Level of the Sanford Underground Research Facility (SURF).
Abstract not provided.
Importance of Spatially Continuous Urban Surface Properties in Urban‐Resolving Earth System Modeling
Accurate representation of urban properties and processes at higher resolutions in global modeling systems is essential for advancing our ability to capture the complexities of urban systems and informing effective resilience strategies. However, the prescription of coarse global-scale urban properties in most state-of-the-art Earth system models (ESMs) is limiting their potential for capturing urban signals as they advance toward kilometer-scale simulation capabilities. To bridge this gap in inadequate urban property representation and to advance urban-resolving Earth system modeling, this work integrates the newly-developed global 1 km-resolution facet-level urban surface property data set, U-Surf, into the land component of Community Earth System Model (CESM)—Community Terrestrial System Model (CTSM). The land-only CTSM simulations are validated against satellite measurements, ground-based urban weather stations, flux tower observations, and reanalysis data. Results demonstrate that the enhanced urban properties allow improved simulations of urban meteorology and surface energy fluxes compared to the default coarse-resolution categorical urban canopy parameters. Spatial scaling analysis reveals regime-dependent information loss during resolution aggregation, as well as substantial scale-dependent variations in urban surface energy flux representation. Furthermore, these findings have critical implications for coupled Earth system modeling when including the effect of land-atmosphere interaction. This work establishes a foundation for future urban-resolving kilometer-scale ESM development, which will enable systematic intra- and inter-city comparisons that inform urban adaptation strategies across diverse global urban environments.
On the Evaluation of Global Sea-Salt Aerosol Models at Coastal/Orographic Sites
Sea-salt aerosol global models are typically evaluated against concentration observations at coastal stations that are unaffected by local surf conditions and thus considered representative of open ocean conditions. Despite recent improvements in sea-salt source functions, studies still show significant model errors in specific regions. Using a multiscale model, we investigated the effect of high model resolution (0.1deg x 0.1deg vs. 1deg x 1.4deg) upon sea-salt patterns in four stations from the University of Miami Network: Baring Head, Chatam Island, and Invercargill in New Zealand, and Marion Island in the sub-antarctic Indian Ocean. Normalized biases improved from +63.7% to +3.3% and correlation increased from 0.52 to 0.84. The representation of sea/land interfaces, mesoscale circulations, and precipitation with the higher resolution model played a major role in the simulation of annual concentration trends. Our results recommend caution when comparing or constraining global models using surface concentration observations from coastal stations.
Reliable Integration of AI Data Centers at Scale – Analysis, Modeling and Synthetic Data Generation
This report analyzes the power consumption of large dynamic digital loads using the open-source MIT supercloud and SURF datasets. With an emphasis on the MIT data, we calculate important power consumption characteristics to help system operators improve generation planning and resource allocation. We also introduce a rudimentary model for generating synthetic load profiles.
Effect of Pressurization on Solid Oxide Cell Oxygen Electrodes: the Role of PrO x Nanoparticle Infiltration
Pressurization of solid oxide cells improves performance by reducing electrode polarization resistance (R P ) and facilitates system integration with balance of plant components such as pressurized storage tanks. However, there are few reports on pressurization effects for electrodes designed for low-temperature operation and utilizing infiltrated catalysts. Here we report an electrochemical impedance spectroscopy study of high performing oxygen electrode materials, SrTi 0.3 Fe 0.63 Co 0.07 O 3-∂ (STFC) and PrO x infiltrated STFC, for oxygen partial pressures ($p$ $o$ 2 ) from 0.1 to 8 atm and temperatures from 550 to 650 °C. decreases more with pressurization for STFC:PrO x , fitting well to with an exponent n~0.3, compared to n~0.25 for STFC. The combination of PrO x infiltration and pressurization yields a substantial R P decrease, e.g., at 600 °C by ~7 times from 0.36 Ω cm 2 at $p$ $o$ 2 = 0.2 atm for STFC to 0.055 Ω cm 2 at $p$ $o$ 2 = 4 atm for STFC:PrO x . Here, a transmission-line-based circuit model impedance fit reveals that the significant oxygen surface reaction (R surf ) resistance contribution decreases substantially with PrO x infiltration; and its $p$ $o$ 2 dependence become more pronounced, with n increasing from ~0.25 to ~0.5. R surf for STFC:PrO x decreases so much at elevated $p$ $o$ 2 that the electrode/electrolyte interface resistance dominates.
Discovery of a Gamma-Ray Black Widow Pulsar by GPU-accelerated Einstein@Home
We report the discovery of 1.97 ms period gamma-ray pulsations from the 75 minute orbital-period binary pulsar now named PSR J1653-0158. The associated Fermi Large Area Telescope gamma-ray source 4FGL J1653.6-0158 has long been expected to harbor a binary millisecond pulsar. Despite the pulsar-like gamma-ray spectrum and candidate optical/X-ray associations—whose periodic brightness modulations suggested an orbit—no radio pulsations had been found in many searches. The pulsar was discovered by directly searching the gamma-ray data using the GPU-accelerated Einstein@Home distributed volunteer computing system. The multidimensional parameter space was bounded by positional and orbital constraints obtained from the optical counterpart. More sensitive analyses of archival and new radio data using knowledge of the pulsar timing solution yield very stringent upper limits on radio emission. Any radio emission is thus either exceptionally weak, or eclipsed for a large fraction of the time. The pulsar has one of the three lowest inferred surface magnetic-field strengths of any known pulsar with B surf ≈ 4 × 10 7 G. The resulting mass function, combined with models of the companion star's optical light curve and spectra, suggests a pulsar mass gsim 2 M ⊙ . The companion is lightweight with mass ~0.01 M ⊙ , and the orbital period is the shortest known for any rotation-powered binary pulsar. This discovery demonstrates the Fermi Large Area Telescope's potential to discover extreme pulsars that would otherwise remain undetected.
EGS Collab Testbed 1 Earth Model Input Files
The EGS Collab is conducting experiments in hydraulic fracturing at a depth of 1.5 km in the Sanford Underground Research Facility (SURF) on the 4850 Level. A total of eight ~60m-long subhorizontal boreholes were drilled at that depth on the western rib of the West Access Drift. Six of these holes are used for geophysical monitoring, one is used for hydraulic fracturing and the remaining hole was designed as a production borehole. In addition to these eight boreholes, 4 5-m Jack leg boreholes were drilled for housing geophones. This submission package includes various data type that were assembled to create Earth Models of the testbed. Note: The coordinate system used is local Homestake Mine Coordinate (HMC) system from an old gold mine that was in operation for over 100 years.
Results of Multiple Tracer Injections into Fractures in the EGS Collab Testbed-1
The EGS Collab project constructed an intermediate scale (~10-20 m) testbed at the 4850 level of the Stanford Underground Research Facility (SURF) in South Dakota for testing and validating fracture stimulation and flow/transport models. This testbed consists of eight ~200 ft (~60 m) HQ-diameter (9.6 cm) boreholes that are drilled into the crystalline rocks of the Poorman Formation from the West Access Drift tunnel. Of the eight boreholes, one borehole is used as an injection/stimulation well, while another sub-parallel borehole located about 10 m away from the injection well is used as a production well, and rest of the other boreholes are used as geophysical/fluid sampling monitoring wells. Hydraulic stimulation activities were conducted at three locations along the injection hole in an attempt to create direct fracture connections to the production hole. A flow system has been established between injection and production boreholes through a set of hydraulically stimulated fractures propagated from a notch located at 164 ft in the injection hole. Although we planned for a single production well, a set of natural fractures in the testbed is believed to have intersected the stimulated hydraulic fractures and provided additional flow paths for water to be transported to the drift through multiple monitoring boreholes and weep zones. As the flow tests continued after stimulation activities, single or a combination of two or three producers become dominant producers at different times, mostly as a response to intersection of hydraulic fracture and testbed wells, activation of natural fractures and making new leak points to the monitoring wells, resealing of leaky wells, and so on. Since late October 2018, multiple tracers were injected into the fracture system at the 164 ft location that involves both stimulated and natural fractures, and tracers were recovered from multiple locations in nearby wells and weep. The cumulative water recoveries over the time have ranged from 50 to 90%; however, the injected tracer recoveries from various production sources are much less (ranging from a few percentages to 38%). Changes in water/tracer recoveries, shifting of major producing wells from one well to the others, and other observations (e.g., microseismic, electric resistivity tomography, etc.) indicate a testbed that has undergone several changes since October 2018. In this paper, we present tracer recovery data accumulated during several tracer campaigns, provide conceptual testbed flow pathways, and provide observations that suggest a evolutionary nature of fracture volume and fracture geometry in the testbed.