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107 records · Page 6

Sparse Bayesian mass mapping with uncertainties: peak statistics and feature locations

ABSTRACT Weak lensing convergence maps – upon which higher order statistics can be calculated – can be recovered from observations of the shear field by solving the lensing inverse problem. For typical surveys this inverse problem is ill-posed (often seriously) leading to substantial uncertainty on the recovered convergence maps. In this paper we propose novel methods for quantifying the Bayesian uncertainty in the location of recovered features and the uncertainty in the cumulative peak statistic – the peak count as a function of signal-to-noise ratio (SNR). We adopt the sparse hierarchical Bayesian mass-mapping framework developed in previous work, which provides robust reconstructions and principled statistical interpretation of reconstructed convergence maps without the need to assume or impose Gaussianity. We demonstrate our uncertainty quantification techniques on both Bolshoi N-body (cluster scale) and Buzzard V-1.6 (large-scale structure) N-body simulations. For the first time, this methodology allows one to recover approximate Bayesian upper and lower limits on the cumulative peak statistic at well-defined confidence levels.

79 ASTRONOMY AND ASTROPHYSICS↗

Isospin symmetry breaking in the mirror pair 73 Sr- 73 Br

The recent experimental observation of isospin symmetry breaking (ISB) in the ground states of the T=3/2 mirror pair 73 Sr- 73 Br is theoretically studied using large-scale shell-model calculations. The large valence space and the successful PFSDG-U effective interaction used for the nuclear part of the problem capture possible structural changes and provide a robust basis to treat the ISB effects of both electromagnetic and nonelectromagnetic origin. The calculated shifts and mirror-energy differences are consistent with the inversion of the I π =1/2 - ,5/2 - states between 73 Sr- 73 Br and suggest that the role played by the Coulomb interaction is dominant. Finally, an isospin breaking contribution of nuclear origin is estimated to be ≈25keV.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

The Artificial Scientist: in-Transit Machine Learning of Plasma Simulations

Large-scale simulations or scientific experiments produce petabytes of data per run. This poses massive challenges for I/O and storage when scientific analysis workflows are run manually offline. Unsupervised deep learning-based techniques to extract patterns and non-linear relations from these large amounts of data provide a way to build scientific understanding from raw data, reducing the need for manual pre-selection of analysis steps, but require exascale compute and memory to process the full dataset available. In this paper, we demonstrate a heterogeneous streaming workflow in which plasma simulation data is streamed directly to a Machine Learning (ML) application training a model on the simulation data in-transit, completely circumventing the capacity-constrained filesystem bottleneck. This workflow employs openPMD to provide a high level interface to describe scientific data and also uses ADIOS2, to transfer volumes of data that exceed the capabilities of the filesystem. We employ experience replay to avoid catastrophic forgetting in learning from this non-steady state process in a continual manner and adapt it to improve model convergence while learning in-transit. As a proof-of-concept, we approach the ill-posed inverse problem of predicting particle dynamics from radiation in a particle-incell (PIConGPU) simulation of the Kelvin-Helmholtz instability (KHI). We detail hardware-software co-design challenges as we scale PIConGPU to full Frontier, the Top-1 system as of June 2024 Top500 list.

Kelling, Jeffrey [Helmholtz-Zentrum Dresden Rossen↗

Electromagnetic Transient (EMT) Simulation Algorithms for Evaluation of Large-Scale Extreme Fast Charging Systems (T&D Models)

Simulation of high-fidelity models of extreme fast charging (XFC) systems and large-area power grids with many XFCs can be time consuming in traditional simulators. Traditional simulators use a single method of discretization for all the components that results in imposing a large computational burden of inverting a large matrix as well as increased computations related to single method of discretization (that is typically a trapezoidal method). To overcome the problem of simulating large-area power grids with many XFCs, in this paper, advanced numerical simulation algorithms are applied for the first time together to reduce the dimension of matrix inversion. Here, the algorithms include numerical stiffness-based segregation, time constant-based segregation, clustering and aggregation on differential algebraic equations (DAEs), and multi-order integration approaches. These algorithms apply multiple discretization algorithms rather than a single discretization algorithm that further reduces the computational burden. The approaches mentioned here have resulted in speed-up of up to 18x in the simulation of a single distribution system with 15 XFCs and of up to 271x in the simulation of a transmission-distribution system with 300 XFCs in multiple distribution feeders with respect to conventional simulators (like power systems computer aided design [PSCAD]).

42 ENGINEERING↗

Large-Scale Materials Modeling at Quantum Accuracy: Ab Initio Simulations of Quasicrystals and Interacting Extended Defects in Metallic Alloys

Ab initio electronic-structure has remained dichotomous between achievable accuracy and length-scale. Quantum many-body (QMB) methods realize quantum accuracy but fail to scale. Density functional theory (DFT) scales favorably but remains far from quantum accuracy. We present a framework that breaks this dichotomy by use of three interconnected modules: (i) invDFT: a methodological advance in inverse DFT linking QMB methods to DFT; (ii) MLXC: a machine-learned density functional trained with invDFT data, commensurate with quantum accuracy; (iii) DFT-FE-MLXC: an adaptive higher-order spectral finite-element (FE) based DFT implementation that integrates MLXC with efficient solver strategies and HPC innovations in FE-specific dense linear algebra, mixed-precision algorithms, and asynchronous compute-communication. Furthermore, we demonstrate a paradigm shift in DFT that not only provides an accuracy commensurate with QMB methods in ground-state energies, but also attains an unprecedented performance of 659.7 PFLOPS (43.1% peak FP64 performance) on 619,124 electrons using 8,000 GPU nodes of Frontier supercomputer.

density functional theory↗

Climate data, analysis and models for the study of natural variability and anthropogenic change

Gridded Temperature Under prior/current support, we completed and published (Jones et al., 2012) the fourth major update to our global land dataset of near-surface air temperatures, CRUTEM4. This is one of the most widely used records of the climate system, having been updated, maintained and further developed with DoE support since the 1980s. We have continued to update the CRUTEM4 (Jones et al., 2012) database that is combined with marine data to produce HadCRUT4 (Morice et al., 2012). The emphasis in our use of station temperature data is to access as many land series that have been homogenized by National Meteorological Services (NMSs, including NCDC/NOAA, Asheville, NC). Unlike the three US groups monitoring surface temperatures in a similar way, we do not infill areas that have no or missing data. We can only infill such regions in CRUTEM4 by accessing more station temperature series. During early 2014, we have begun the extensive task of updating as many of these series as possible using data provided by some NMSs and also through a number of research projects and programs around the world. All the station data used in CRUTEM4 have been available since 2009, but in Osborn and Jones (2014) we have made this more usable using a Google Earth interface (http://www.cru.uea.ac.uk/cru/data/crutem/ge/ ). We have recently completed the update of our infilled land multi-variable dataset (CRU TS 3.10, Harris et al., 2014). This additionally produces complete land fields (except for the Antarctic) for temperature, precipitation, diurnal temperature range, vapour pressure and sunshine/cloud. Using this dataset we have calculated sc-PDSI (self-calibrating Palmer Drought Severity Index) data and compared with other PDSI datasets (Trenberth et al., 2014). Also using CRU TS 3.10 and Reanalysis datasets, we showed no overall increase in global temperature variability despite changing regional patterns (Huntingford et al., 2013). Harris et al. (2014) is an update of an earlier dataset (Mitchell and Jones, 2005) which also had earlier DoE support. The earlier dataset has been cited over 1700 times according to ResearcherID on 31/July/2014 and the recent paper has already been cited 22 times. Analyses of Temperature Data Using the ERA-Interim estimate of the absolute surface air temperature of the Earth (instead of in the more normal form of anomalies) we compared the result against estimates we produced in 1999 with earlier DoE support. The two estimates are surprisingly close (differing by a couple of tenths of a degree Celsius), with the average temperature of the world (for 1981-2010) being very close to 14°C (Jones and Harpham, 2013). We have assessed ERA-Interim against station temperatures from manned and automatic weather station measurements across the Antarctic (Jones and Lister, 2014). Agreement is generally excellent across the Antarctic Peninsula and the sparsely sampled western parts of Antarctica. Differences tend to occur over eastern Antarctica where ERA-Interim is biased warm (up to 6°C) in the interior of the continent and biased cool (up to 6°C) for some of the coastal locations. Opportunities presented themselves during 2012 for collaborative work with a couple of Chinese groups. Three papers develop new temperature series for China as a whole and also for the eastern third of China (Wang et al., 2014, Cao et al., 2013 and Zhao et al., 2014). A dataset of ~400 daily Chinese temperature stations has been added to the CRU datasets. The latter paper finds that urban effects are generally about 10% of the long-term warming trend across eastern China. A fourth paper (Wang et al., 2013) illustrates issues with comparisons between reanalyses and surface temperatures across China, a method that has been widely used by some to suggest urban heating effects are much larger in the region. ERA-Interim can be used but NCEP/NCAR comparisons are very dependent on the period analysed. Earlier a new temperature dataset of homogenized records was developed for China (Li et al., 2009). Urbanization has also been addressed for London (Jones and Lister, 2009) where two rural sites have not warmed more than a city centre site since 1900. Additionally, in Ethymiadis and Jones (2010) we show that land air temperatures agree with marine data around coastal areas, further illustrating that urbanization is not a major component of large-scale surface air temperature change. Early instrumental data (before the development of modern thermometer screens) have always been suspected of being biased warm in summer, due to possible direct exposure to the sun. Two studies (Böhm et al., 2010 and Brunet et al., 2010) show this for the Greater Alpine Region (GAR) and for mainland Spain respectively. The issue is important before about 1870 in the GAR and before about 1900 in Spain. After correction for the problems, summer temperature estimates before these dates are cooler by about 0.4°C. In Jones and Wigley (2010), we discussed the importance of the biases in global temperature estimation. Exposure and to a lesser extent urbanization are the most important biases for the land areas, but both are dwarfed by the necessary adjustments for bucket SST measurements before about 1950. Individual station homogeneity is only important at the local scale. This was additionally illustrated by Hawkins and Jones (2013) where we replicated the temperature record developed by Guy Stewart Callendar in papers in 1938 and 1961. Analyses of Daily Climate Data Work here indicates that ERA-Interim (at least in Europe, Cornes and Jones, 2013, discussed in more detail in this proposal) can be used to monitor extremes (using the ETCCDI software – see Zhang et al., 2011). Additionally, also as a result of Chinese collaboration, a new method of daily temperature homogenization has been developed (Li et al., 2014). In Cornes and Jones (2011) we assessed storm activity in the northeast Atlantic region using daily gridded data. Even though the grid resolution is coarse (5° by 5° lat/long) the changes in storm activity are similar to those developed from the pressure triangle approach with station data. Analyses of humidity and pressure data In Simmons et al. (2010) we showed a reduction in relative humidity over low-latitude and mid-latitude land areas for the 10 years to 2008, based on monthly anomalies of surface air temperature and humidity from ECMWF reanalyses (ERA-40 and ERA-Interim) and our earlier land-only dataset (CRUTEM3) and synoptic humidity observations (HadCRUH). Updates of this station-based humidity dataset (now called HadISDH) extend the record, showing continued reductions (Willett et al., 2013). Analyses of Proxy Temperature Data In Vinther et al. (2010), relationships between the seasonal stable isotope data from Greenland Ice Cores and Greenland and Icelandic instrumental temperatures were investigated for the past 150-200 years. The winter season stable isotope data are found to be influenced by the North Atlantic Oscillation (NAO) and very closely related to SW Greenland temperatures. The summer season stable isotope data display higher correlations with Icelandic summer temperatures and North Atlantic SST conditions than with local SW Greenland temperatures. In Jones et al. (2014) we use these winter isotope reconstructions to show the expected inverse correlation (due to the NAO) with winter-season documentary reconstructions from the Netherlands and Sweden over the last 800 years. Finally, in this section Jones et al. (2013) shows the agreement between tree-ring width measurements from Northern Sweden and Finland and an assessment of the link to explosive volcanic eruptions. An instrumental record for the region in the early 19th century indicates that the summer of 1816 was only slightly below normal, explaining why this year has normal growth for both ring width and density. GCM/RCM/Reanalysis Evaluation In this section we have intercompared daily temperature extremes across Europe in Cornes and Jones (2013) using station data, E-OBS and ERA-Interim. We have additionally considered the impact of the urban issue on the global scale using the results of the Compo et al. (2011) Reanalyses, 20CR. These only make use of SST and station pressure data. Across the world’s land areas, they indicate similar warming since 1900 to that which has occurred (Compo et al., 2013), again illustrating that urbanization is not the cause of the long-term warming. Changes in HadCRUH global land surface specific humidity and CRUTEM3 surface temperatures from 1973 to 1999 were compared to the CMIP3 archive of climate model simulations with 20th Century forcings (Willett et al., 2010). The models reproduce the magnitude of observed interannual variance over all large regions. Observed and modelled trends and temperature-humidity relationships are comparable with the exception of the extra-tropical Southern Hemisphere where observations exhibit no trend but models exhibit moistening.

54 ENVIRONMENTAL SCIENCES↗

Risk Assessment and Monitoring of Stored CO2 in Organic Rocks Under Non-Equilibrium Conditions

The USA is embarking upon tackling the serious environmental challenges posed to the world by greenhouse gases, especially carbon dioxide (CO2). The dimension of the problem is daunting. In fact, according to the Energy Information Agency, nearly 6 billion metric tons of CO2 were produced in the USA in 2007 with coal-burning power plants contributing about 2 billion metric tons. To mitigate the concerns associated with CO2 emission, geological sequestration holds promise. Among the potential geological storage sites, unmineable coal seams and shale formations in particular show promise because of the probability of methane recovery while sequestering the CO2. However. the success of large-scale sequestration of CO2 in coal and shale would hinge on a thorough understanding of CO2's interactions with host reservoirs. An important parameter for successful storage of CO2 reservoirs would be whether the pressurized CO2 would remain invariant in coal and shale formations under reasonable internal and/or external perturbations. Recent research has brought to the fore the potential of induced seismicity, which may result in caprock compromise. Therefore, to evaluate the potential risks involved in sequestering CO2 in Illinois bituminous coal seams and shale, we studied: (i) the mechanical behavior of Murphysboro (Illinois) and Houchin Creek (Illinois) coals, (ii) thermodynamic behavior of Illinois bituminous coal at - 100oC ≤ T ≤ 300oC, (iii) how high pressure CO2 (up to 20.7 MPa) modifies the viscosity of the host, (iv) the rate of emission of CO2 from Illinois bituminous coal and shale cores if the cores, which were pressurized with high pressure (≤ 20.7 MPa) CO2, were exposed to an atmospheric pressure, simulating the development of leakage pathways, (v) whether there are any fractions of CO2 stored in these hosts which are resistance to emission by simply exposing the cores to atmospheric pressure, and (vi) how compressive shockwaves applied to the coal and shale cores, which were pressurized with high pressure CO2, determine the fate of sequestered CO2 in these cores. Our results suggested that Illinois bituminous coal in its unperturbed state, i.e., when not pressurized with CO2, showed large variations in the mechanical properties. Modulus varied from 0.7 GPa to 3.4 GPa even though samples were extracted from a single large chunk of coal. We did not observe any glass transition for Illinois bituminous coal at - 100oC ≤ T ≤ 300oC, however, when the coal was pressurized with CO2 at ambient ≤ P ≤ 20.7 MPa, the viscosity of the coal decreased and inversely scaled with the CO2 pressure. The decrease in viscosity as a function of pressure could pose CO2 injection problems for coal as lower viscosity would allow the solid coal to flow to plug the fractures, fissures, and cleats. Our experiments also showed a very small fraction of CO2 was absorbed in coal; and when CO2 pressurized coals were exposed to atmospheric conditions, the loss of CO2 from coals was massive. Half of the sequestered gas from the coal cores was lost in less than 20 minutes. Our shockwave experiments on Illinois bituminous coal, New Albany shale (Illinois), Devonian shale (Ohio), and Utica shale (Ohio) presented clear evidence that the significant emission of the sequestered CO2 from these formations cannot be discounted during seismic activity, especially if caprock is compromised. It is argued that additional shockwave studies, both compressive and transverse, would be required for successfully mapping the risks associated with sequestering high pressure CO2 in coal and shale formations.

Malhotra, Vivak↗

Uncertainty Quantification for Large-Scale Ice Sheet Modeling

This report summarizes our work to develop advanced forward and inverse solvers and uncertainty quantification capabilities for a nonlinear 3D full Stokes continental-scale ice sheet flow model. The components include: (1) forward solver: a new state-of-the-art parallel adaptive scalable high-order-accurate mass-conservative Newton-based 3D nonlinear full Stokes ice sheet flow simulator; (2) inverse solver: a new adjoint-based inexact Newton method for solution of deterministic inverse problems governed by the above 3D nonlinear full Stokes ice flow model; and (3) uncertainty quantification: a novel Hessian-based Bayesian method for quantifying uncertainties in the inverse ice sheet flow solution and propagating them forward into predictions of quantities of interest such as ice mass flux to the ocean.

58 GEOSCIENCES↗

Quantitative Characterization of Impacts of Coupled Geomechanics and Flow on Safe and Permanent Geological Storage of CO 2 in Fractured Aquifers

This is the final scientific report for the award DE-FE0023305, entitled “Quantitative Characterization of Impacts of Coupled Geomechanics and Flow on Safe and Permanent Geological Storage of CO 2 in Fractured Aquifers.” The work has been divided into six tasks. In Task 2, we characterized rock properties, which are important when developing a quantitative approach for understanding and predicting geomechanical effects on large-scale CO 2 injection and long-term storage in the subsurface. Rock properties of interest for this characterization include porosity, permeability, elastic constants, strength, and heat capacity. We measured rock properties for three different rock types: concrete, sandstone and shale. These properties were obtained from the acoustic measurement, permeability and porosity measurement, Brazilian test, the uniaxial compressive test, and heat capacity measurement. Then, using the Brazilian technique to fracture samples, we measured their permeability under brine injection for varying effective stresses, followed by similar measurements of permeability under sc-CO 2 injection. Permeability to brine and sc-CO 2 decreased as the effective stress increased. The apparent permeability to sc-CO 2 was an order of magnitude less than that for brine, a consequence of CO 2 being the non-wetting fluid. In Task 3, we developed understandings and correlations for CO 2 injection pressure induced fracturing. We initially fractured four eight inch cubes of concrete with brine to establish a standard test procedure. Then, additional concrete samples were fractured using brine. Confining stresses were exerted on the samples and brine was injected at a constant rate into a borehole that was previously drilled into the concrete cube. The borehole pressure was measured and fracture initiation was identified as a peak in the pressure profile. That was followed by fracture propagation, which was identified as a plateau in the pressure profile, and finally the fracture reached the sample surface. The sample surfaces were photographed before and after fracturing, which enabled determination of where the fracture reached the sample surface. Afterwards, aqueous food dye solution was injected into the fractured concrete samples to color the fracture planes. The borehole was filled with food dye solution in advance, a gas pulse was transmitted to the borehole, and the borehole was then shut in to allow the food dye to be driven into existing fractures. Then, the concrete samples were broken down by high-pressure gas injection to reveal the geometry and morphology of the hydraulic fractures. In addition, acoustic measurements were conducted on multiple locations on each face of the concrete samples before and after injection for comparison. This comparison was used to confirm changes in the internal structure of the concrete sample, namely the formation of fractures. There were six concrete samples fractured with brine. Afterwards, concrete samples were fracture using sc-CO 2 . The main change in experimental procedure was the inclusion of temperature control, since in the field, we mostly encounter temperature and pressure conditions above the supercritical point of CO 2 . The concrete samples were pre-heated in an oven to elevate their temperature, and thermal tape was used to heat the CO 2 to a temperature above its supercritical temperature. Two concrete samples were fractured using liquid CO 2 , four concrete samples were fractured using gaseous CO 2 , and twenty two concrete samples were fractured using sc-CO 2 . For the concrete samples fractured using sc-CO 2 , three had pre-existing hydraulic fractures on the surface near the wellbore, and two were water saturated (as opposed to containing only air). Two concrete samples were composite samples, with a high permeability ball in the center, in order to represent CO 2 injection into a high permeability zone surrounded by a low permeability sealing formation. Later, we fractured five shale samples, obtained from the Niobrara shale outcrop, with sc-CO 2 . The injection rate was constant, confining stresses were applied, the shale samples were pre-heated in an oven to the desired temperature, and the sample was then fractured. An analysis of the failure type was done for many of the concrete samples, based on the predicted break down pressure for tensile and shear failure, and it was found that most samples fractured due to shear failure. Also, the presence of induced fractures has little to no effect on the fracture initiation pressure, but significantly changes the fracture morphology. The CO 2 fracturing in water saturated samples behaved much similar to brine induced fracturing. There was a significant difference of breakdown pressure for injection of CO 2 and brine, where the breakdown pressure for CO 2 induced fracturing is generally around the minimum horizontal stress and that for brine is much higher. Finally, the fracture orientation for most samples with large confining stress differential was perpendicular to the minimum horizontal stress. When the stress differential, especially the difference between the two directions with the smallest stresses was small, the fracture orientation was determined not only by the minimum stress direction, but also the magnitude of the confining stress, the tensile strength of the rock, and the breakdown pressure. In Task 4, we modified our coupled flow-geomechanical models to model fracture growth and propagation in storage formations and caprocks. These flow-geomechanical models are TOUGH2-CSM and TOUGH2-FLAC. The TOUGH2-CSM fluid and heat flow formulation is based on the TOUGH2 formulation of mass and energy conservation equations that govern fluid and heat flow in general multiphase, multicomponent, multi-porosity systems. The TOUGH2-CSM simplified geomechanical formulation is based on the linear theory of elasticity applied to multi-porosity non-isothermal (thermo-multi-poroelastic) media. We previously derived, from the fundamental relations of the linear theory of elasticity, an equation relating mean stress, pore pressures, temperatures, and body force (the Mean Stress equation) that we added to the TOUGH2-CSM fluid and heat flow equations. We extended the TOUGH2-CSM simplified geomechanical formulation to calculate the entire stress tensor by deriving equations for stress tensor components from derivatives of the Cartesian thermo-multi-poroelastic Navier equation components. In addition, we derived equations for stress tensor components in rz-coordinates. We solved these geomechanical equations using the integral finite difference method. This method utilizes momentum fluxes obtained by “factoring” a divergence operator out of each geomechanical equation. In Task 5, we did a literature survey to determine suitable correlations for fracture initiation, growth, and propagation. After surveying numerous papers, we modified TOUGH2-CSM to model stress dependent fracture initiation and growth using the Mohr-Coulomb criterion for shear failure in faults and caprock and the condition of negative minimum effective stress for tensile failure. Tensile failure results in a fracture whose width depends on the difference between fracture pressure and minimum stress and whose propagation is based on the difference between the stress intensity factor at the fracture tip and the rock toughness. The TOUGH-FLAC model is based on the FLAC3D ubiquitous joint model, extended for the modeling of permeability changes induced by changes in effective normal stress across fractures as well permeability changes caused by shearing along fractures. In Task 6, we validated our coupled flow-geomechanical models using analytical solutions and problems from the literature. We validated the TOUGH2-CSM modifications using analytical solutions to the displacement from a uniform load on a semi-infinite elastic medium and the two-dimensional Mandel-Cryer effect. Those were followed by a sample problem to test our stress tensor calculations, which was for injection into a single-phase reservoir with constant properties. Comparisons of our simulator to published results were done on for the depletion of a single-phase reservoir with stress dependent porosity, two examples from the In Salah gas project, an axisymmetric baserock–reservoir–caprock system with a normal faulting stress regime that had thermally induced shear stresses, simulations of CO 2 leakage through caprock in a two-dimensional reservoir in Cartesian coordinates, and predictions of caprock failure from CO 2 injection into an axisymmetric reservoir. Finally, we simulated CO 2 injection pressure-induced fracturing from one of our laboratory studies, Sample 39, and obtained a fracture profile. We also validated the TOUGH2-FLAC model for fluid driven fracture growth against solutions based on the KGD model and a case with an inclined fracture that was loaded from the boundaries to achieve wing-crack propagation. The strain softening tensile behavior and softening of modulus considering a simple damage approach was verified by a simulation representing hydraulic fracturing stress measurement around a vertical well. Finally, the model was validated against deep fracture zone opening and surface uplift at In Salah with inverses analysis used to improve the match of simulation with field data. In Task 7, we developed a scheme based on inverse modeling that can be used to identify caprock leakage. Injection of fluid into a reservoir results in a time varying pressure profile that depends on the properties of the rock and the fluid. The presence of significant caprock leakage would effect this pressure profile and we used inverse modeling, namely the Levenberg-Marquardt method, to determine the leakage location from the pressure profile. A two-dimensional and a three-dimensional example based on published data were presented. The published simulation was run and its results were considered as “field” data. In the two-dimensional example, a simulation of CO 2 injection into a two-dimensional aquifer-caprock system, the caprock had a vertical fault through which leakage could occur. The location of this leakage was obtained from our inverse modeling scheme. In the three-dimensional example, the simulation domain had four geological layers, one of which was the injection zone that contained a horizontal injection well. We simulated fractures as high permeability gridblocks, introduced a fracture that spanned the caprock depth, and ran a simulation to obtain “field” data. Then, using our inverse modeling scheme, we obtained the location of that fracture.

58 GEOSCIENCES↗

A photo-hadronic model of the large-scale jet of PKS 0637-752

Strong X-ray emission from large scale jets of radio loud quasars still remains an open problem. Models based on inverse Compton scattering off cosmic microwave background photons by relativistically beamed jets have recently been ruled out, since Fermi LAT observations for 3C 273 and PKS 0637–752 give the upper limit far below the model prediction. Synchrotron emission from a separate electron population with multi-hundred TeV energies remains a possibility although its origin is not well known. We examine a photo-hadronic origin of such high energy electrons/positrons, assuming that protons are accelerated up to 10{sup 19} eV and produce electrons/positrons through a Bethe–Heitler process and photo-pion production. These secondary electrons/positrons are injected at sufficiently high energies and produce X-rays and γ-rays by synchrotron radiation without conflicting with the Fermi LAT upper limits. We find that the resultant spectrum well reproduces the X-ray observations from PKS 0637-752, if the proton power is at least 10{sup 49} erg s{sup −1}, which is highly super-Eddington. It is noted that the X-ray emission originates primarily from leptons through a Bethe–Heitler process, while leptons from photo-pion origin lose energy directly through synchrotron emission of multi-TeV photons rather than cascading. To avoid the overproduction of the optical flux, optical emission is primarily due to synchrotron emission of secondary leptons rather than primary electrons, or a mild degree of beaming of the jet is needed if it is owing to the primary electrons. Proton synchrotron luminosity is a few orders of magnitude smaller.

79 ASTRONOMY AND ASTROPHYSICS↗

Magnetohydrodynamic Simulations for Studying Solar Flare Trigger Mechanism

In order to understand the flare trigger mechanism, we conduct three-dimensional magnetohydrodynamic simulations using a coronal magnetic field model derived from data observed by the Hinode satellite. Several types of magnetic bipoles are imposed into the photospheric boundary of the Nonlinear Force-free Field model of Active Region (AR) NOAA 10930 on 2006 December 13, to investigate what kind of magnetic disturbance may trigger the flare. As a result, we confirm that certain small bipole fields, which emerge into the highly sheared global magnetic field of an AR, can effectively trigger a flare. These bipole fields can be classified into two groups based on their orientation relative to the polarity inversion line: the so-called opposite polarity, and reversed shear structures, as suggested by Kusano et al. We also investigate the structure of the footpoints of reconnected field lines. By comparing the distribution of reconstructed field lines and observed flare ribbons, the trigger structure of the flare can be inferred. Our simulation suggests that the data-constrained simulation, taking into account both the large-scale magnetic structure and small-scale magnetic disturbance (such as emerging fluxes), is a good way to discover a flare-producing AR, which can be applied to space weather prediction.

79 ASTRONOMY AND ASTROPHYSICS↗

Turbulent Model of Crab Nebula Radiation

We construct a turbulent model of the Crab Nebula's nonthermal emission. The present model resolves a number of long-standing problems of the Kennel–Coroniti model: (i) the sigma problem, (ii) the hard spectrum of radio electrons, (iii) the high peak energy of gamma-ray flares, (iv) and the spatial evolution of the infrared (IR) emission. The Nebula contains two populations of injected particles: Component-I, accelerated at the wind termination shock via the Fermi-I mechanism; and Component-II, accelerated in reconnecting turbulence in highly magnetized (σ >> 1) plasma in the central part of the Crab Nebula. The reconnecting turbulence in Component-II extends from radio to gamma-rays: it accelerates radio electrons with a hard spectrum, destroys the large-scale magnetic flux (and thus resolves the sigma problem), and occasionally produces gamma-ray flares (from the largest-scale reconnection events). The model reproduces the broadband spectrum of the Crab Nebula, from low-frequency synchrotron emission in radio to inverse-Compton emission at TeV energies, as well as the spatially resolved evolution of the spectral indices in the IR and optical bands.

79 ASTRONOMY AND ASTROPHYSICS↗

Large-scale kinetic energy spectra from Eulerian analysis of EOLE wind data

A data set of 56,000 winds determined from the horizontal displacements of EOLE balloons at the 200 mb level in the Southern Hemisphere during the period October 1971-February 1972 is utilized for the computation of planetary- and synoptic-scale kinetic energy space spectra. However, the random distribution of measurements in space and time presents some problems for the spectral analysis. Two different approaches are used, i.e., a harmonic analysis of daily wind values at equi-distant points obtained by space-time interpolation of the data, and a correlation method using the direct measurements. Both methods give similar results for small wavenumbers, but the second is more accurate for higher wavenumbers (k above or equal to 10). The spectra show a maximum at wavenumbers 5 and 6 due to baroclinic instability and then decrease for high wavenumbers up to wavenumber 35 (which is the limit of the analysis), according to the inverse power law k to the negative p, with p close to 3.

Desbois, M.↗

Mass drivers. 2: Structural dynamics

Various structural and dynamical problems related to both small-scale forces between the drive coils and within the bucket structure as well as the overall combined large-scale dynamical interaction of the bucket stream and MDRE (Mass Drive Reaction Engine) structure are examined. The large-scale dynamics appear weakly stable. Finally, MDRE operation in an inverse-square-law gravitational field is discussed and the required curved shape of the guideway is computed.

William H. Arnold↗

Large-scale sparse singular value computations

Four numerical methods for computing the singular value decomposition (SVD) of large sparse matrices on a multiprocessor architecture are presented. Lanczos and subspace iteration-based methods for determining several of the largest singular triplets (singular values and corresponding left and right-singular vectors) for sparse matrices arising from two practical applications: information retrieval and seismic reflection tomography are emphasized. The target architectures for implementations are the CRAY-2S/4-128 and Alliant FX/80. The sparse SVD problem is well motivated by recent information-retrieval techniques in which dominant singular values and their corresponding singular vectors of large sparse term-document matrices are desired, and by nonlinear inverse problems from seismic tomography applications which require approximate pseudo-inverses of large sparse Jacobian matrices.

Berry, Michael W.↗

The Determination of the Large-Scale Circulation of the Pacific Ocean from Satellite Altimetry using Model Green's Functions

A Green's function method for obtaining an estimate of the ocean circulation using both a general circulation model and altimetric data is demonstrated. The fundamental assumption is that the model is so accurate that the differences between the observations and the model-estimated fields obey a linear dynamics. In the present case, the calculations are demonstrated for model/data differences occurring on very a large scale, where the linearization hypothesis appears to be a good one. A semi-automatic linearization of the Bryan/Cox general circulation model is effected by calculating the model response to a series of isolated (in both space and time) geostrophically balanced vortices. These resulting impulse responses or 'Green's functions' then provide the kernels for a linear inverse problem. The method is first demonstrated with a set of 'twin experiments' and then with real data spanning the entire model domain and a year of TOPEX/POSEIDON observations. Our present focus is on the estimate of the time-mean and annual cycle of the model. Residuals of the inversion/assimilation are largest in the western tropical Pacific, and are believed to reflect primarily geoid error. Vertical resolution diminishes with depth with 1 year of data. The model mean is modified such that the subtropical gyre is weakened by about 1 cm/s and the center of the gyre shifted southward by about 10 deg. Corrections to the flow field at the annual cycle suggest that the dynamical response is weak except in the tropics, where the estimated seasonal cycle of the low-latitude current system is of the order of 2 cm/s. The underestimation of observed fluctuations can be related to the inversion on the coarse spatial grid, which does not permit full resolution of the tropical physics. The methodology is easily extended to higher resolution, to use of spatially correlated errors, and to other data types.

Stammer, Detlef↗

Modeling a Coronal Mass Ejection from an Extended Filament Channel. I. Eruption and Early Evolution

We present observations and modeling of the magnetic field configuration, morphology, and dynamics of a large-scale, high-latitude filament eruption observed by the Solar Dynamics Observatory. We analyze the 2015 July 9–10 filament eruption and the evolution of the resulting coronal mass ejection (CME) through the solar corona. The slow streamer-blowout CME leaves behind an elongated post-eruption arcade above the extended polarity inversion line that is only poorly visible in extreme ultraviolet (EUV) disk observations and does not resemble a typical bright flare-loop system. Magnetohydrodynamic (MHD) simulation results from our data-inspired modeling of this eruption compare favorably with the EUV and white-light coronagraph observations. We estimate the reconnection flux from the simulation’s flare-arcade growth and examine the magnetic-field orientation and evolution of the erupting prominence, highlighting the transition from an erupting sheared-arcade filament channel into a streamer-blowout flux-rope CME. Our results represent the first numerical modeling of a global-scale filament eruption where multiple ambiguous and complex observational signatures in EUV and white light can be fully understood and explained with the MHD simulation. In this context, our findings also suggest that the so-called “stealth CME” classification, as a driver of unexpected or “problem” geomagnetic storms, belongs more to a continuum of observable/non-observable signatures than to separate or distinct eruption processes.

Benjamin J Lynch↗