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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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Study of radiative heat transfer and flow physics from medium-scale methanol pool fire simulations
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Atomic-scale mixing between MgO and H2O in the deep interiors of water-rich planets
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W14_CONTAMINANTREMEDIATION: High Performance Computing (HPC) for Multi-scale Decision Analyses: From Pore-scale Processes to Field-scale Contaminant Remediation
This report describes computing terms relating to contaminant remediation efforts used at LANL.
Cation ratio fluctuations in Cu 2 ZnSnS 4 at the 20 nm length scale investigated by analytical electron microscopy
Kesterite Cu 2 ZnSn(S,Se) 4 (CZTSSe) is a sustainable material for thin‐film photovoltaics with device efficiencies greater than 12% have been demonstrated. Despite similar crystal structure and polycrystalline film microstructures, there is widespread evidence for larger‐amplitude potential and bandgap fluctuations in CZTS than in the analogous Cu(In,Ga)Se 2 (CIGSe) chalcopyrite material. This disorder is believed to account for a sizable part of the larger open‐circuit voltage ( V OC ) deficit in CZTS devices, yet the detailed origins and length scales of these fluctuations have not been fully elucidated. Herein, we present a transmission electron microscopy study focusing on composition variation within bulk multicrystals of CZTS grown by the travelling heater method (THM). In these slow‐cooled, solution grown crystals we find direct evidence for spatial composition fluctuations of amplitude <1 at.% (∼5 × 10 20 cm −3 ) and thus, explainable by point defects. However, rather than being homogeneously‐distributed we find a characteristic 20 nm length scale for these fluctuations, which sets a definite length scale for band gap and potential fluctuations. At Σ3 grain boundaries, we find no evidence of composition variation compared to the bulk. The finding highlights such variations reported at grain boundaries in polycrystalline thin‐films are direct consequences of processing methods and not intrinsic properties of CZTS itself.
Linear and Nonlinear Solvers for Simulating Multiphase Flow within Large-Scale Engineered Subsurface Systems
Simulation of multiphase flow in the subsurface is well-known to be computationally challenging. While there have been many studies that have explored approaches to overcoming these challenges, they often utilize relatively simple case studies. In this paper, we focus on the unique numerical challenges posed by modeling large-scale engineered subsurface systems, characterized by discrete features embedded in a heterogeneous natural subsurface setting. The man-made features such as shafts, tunnels, and barriers often cause multiple challenges in modeling the domain for multiphase porous media flow. This flow scenario can have a wide range of applications such as nuclear waste repositories, enhanced recovery of a petroleum reservoir, geothermal engineering, and carbon sequestration. An example of these severe numerical challenges is the case of performance assessment (PA) for Waste Isolation Pilot Plant (WIPP), the only operating deep geological repository in the US, which simulates extreme material properties of bedded salt rock formation and extreme contrast due to open excavation next to the formation. The models have extremes not only of permeability and porosity but also of the constitutive models needed for multiphase flow; additionally, they have process models like salt creep closure reducing porosity over time, fracturing in clay and anhydrite interbeds of the bedded salt, gas generation from the waste materials, and unintentional human borehole intrusions in some scenarios. Numerical simulations require the solution of coupled systems of nonlinear PDEs; in our work, we use the open-source simulator PFLOTRAN which is based on Finite Volume discretization. The solution of the nonlinear equations requires use of the Newton-Raphson iteration at each time step, which entails the solution of the linearized Jacobian system at each iteration. The effects of all the processes (i.e., large number of unknowns, highly nonlinear constitutive relations, large contrasts in material properties in short distances) lead to an ill-conditioned Jacobian matrix that severely challenges traditional linear solver, i.e., stabilized biconjugate gradient with block Jacobi incomplete LU preconditioner (BCGS-ILU) leading to non-convergence for traditional Newton-Raphson nonlinear solver causing unacceptably long computation time for each model. This paper presents linear solvers such as constrained pressure residual (CPR) two-stage preconditioner with alternate-block-factorization (ABF) and quasi- implicit pressure and explicit saturation (QIMPES) decouplers and flexible generalized residual solver (FGMRES). The new general-purpose nonlinear solver, Newton trust-region dogleg Cauchy (NTRDC), is also introduced to resolve extreme nonlinearities in the models. We demonstrate the effectiveness of each method relative to the default BCGS-Newton solver. The two best cases had nearly 50 times speed-up and achieved completion of a simulation in 14 hours that never completed due to non-convergence with the default solver. We also investigate the strong scalability of each method and discuss some of the deficiencies found for Block Jacobi preconditioner using parallel domain decomposition, and node packing effects of modern processor architecture.
Optimizing checkpoint data placement with guaranteed burst buffer endurance in large-scale hierarchical storage systems
Non-volatile devices, such as SSDs, will be an integral part of the deepening storage hierarchy on large-scale HPC systems. These devices can be on the compute nodes as part of a distributed burst buffer service or they can be external. Wherever they are located in the hierarchy, one critical design issue is the SSD endurance under the write-heavy workloads, such as the checkpoint I/O for scientific applications. For these environments, it is widely assumed that checkpoint operations can occur once every 60 min and for each checkpoint step as much as half of the system memory can be written out. Unfortunately, for large-scale HPC applications, the burst buffer SSDs can be worn out much more quickly given the extensive amount of data written at every checkpoint step. One possible solution is to control the amount of data written by reducing the checkpoint frequency. However, a direct effect caused by reduced checkpoint frequency is the increased vulnerability window of system failures and therefore potentially wasted computation time, especially for large-scale compute jobs.
The magnetic shear-current effect: Generation of large-scale magnetic fields by the small-scale dynamo
A novel large-scale dynamo mechanism, the magnetic shear-current effect, is discussed and explored. Here, the effect relies on the interaction of magnetic fluctuations with a mean shear flow, meaning the saturated state of the small-scale dynamo can drive a large-scale dynamo – in some sense the inverse of dynamo quenching. The dynamo is non-helical, with the mean field ${\it\alpha}$ coefficient zero, and is caused by the interaction between an off-diagonal component of the turbulent resistivity and the stretching of the large-scale field by shear flow. Following up on previous numerical and analytic work, this paper presents further details of the numerical evidence for the effect, as well as an heuristic description of how magnetic fluctuations can interact with shear flow to produce the required electromotive force. The pressure response of the fluid is fundamental to this mechanism, which helps explain why the magnetic effect is stronger than its kinematic cousin, and the basic idea is related to the well-known lack of turbulent resistivity quenching by magnetic fluctuations. As well as being interesting for its applications to general high Reynolds number astrophysical turbulence, where strong small-scale magnetic fluctuations are expected to be prevalent, the magnetic shear-current effect is a likely candidate for large-scale dynamo in the unstratified regions of ionized accretion disks. Evidence for this is discussed, as well as future research directions and the challenges involved with understanding details of the effect in astrophysically relevant regimes.
Local-scale Arctic tundra heterogeneity affects regional-scale carbon dynamics
In northern Alaska nearly 65% of the terrestrial surface is composed of polygonal ground, where geomorphic tundra landforms disproportionately influence carbon and nutrient cycling over fine spatial scales. Process-based biogeochemical models used for local to Pan-Arctic projections of ecological responses to climate change typically operate at coarse-scales (1km 2 –0.5°) at which fine-scale (<1km 2 ) tundra heterogeneity is often aggregated to the dominant land cover unit. Here, we evaluate the importance of tundra heterogeneity for representing soil carbon dynamics at fine to coarse spatial scales. We leveraged the legacy of data collected near Utqiagvik, Alaska between 1973 and 2016 for model initiation, parameterization, and validation. Simulation uncertainty increased with a reduced representation of tundra heterogeneity and coarsening of spatial scale. Hierarchical cluster analysis of an ensemble of 21 st -century simulations reveals that a minimum of two tundra landforms (dry and wet) and a maximum of 4km 2 spatial scale is necessary for minimizing uncertainties (<10%) in regional to Pan-Arctic modeling applications.
Permeability scaling relationships of volcanic tuff from core to field scale measurements
A recent chemical explosive test in P-Tunnel at the Nevada National Security Site, Nevada, USA, was conducted to better understand how signals propagate from explosions in the subsurface. A primary signal of interest is the migration of gases that can be used to differentiate chemical from nuclear explosions. Gas migration is highly dependent on the rock permeability which is notoriously difficult to determine experimentally in the field due to a potentially large dependence on the scale over which measurements are made. Here, we present pre-explosion permeability estimates to characterize the geologic units surrounding the recent test. Permeability measurements were made at three scales of increasing size: core samples (≈2 cm), borehole packer system tests (≈1 m), and a pre-shot cavity pressurization test (> 10 m) across ten tuff units. Permeability estimates based on core measurements showed little difference from borehole packer tests. However, permeability in most rock units calibrated from cavity pressurization tests resulted in higher permeability estimates by up to two orders of magnitude. Here, we demonstrate that the scale of the measurement significantly impacts the characterization efforts of hydraulic properties in volcanic tuff, and that local-scale measurements (< 10 m scale) do not incorporate enough heterogeneity to accurately predict field-scale flow and mass transport.
Characterization of laser-induced plasmas as a complement to high-explosive large-scale detonations
Experimental investigations into the characteristics of laser-induced plasmas indicate that LIBS provides a relatively inexpensive and easily replicable laboratory technique to isolate and measure reactions germane to understanding aspects of high-explosive detonations under controlled conditions. Furthermore, we examine spectral signatures and derived physical parameters following laser ablation of aluminum, graphite and laser-sparked air as they relate to those observed following detonation of high explosives and as they relate to shocked air. Laser-induced breakdown spectroscopy (LIBS) reliably correlates reactions involving atomic Al and aluminum monoxide (AlO) with respect to both emission spectra and temperatures, as compared to small- and large-scale high-explosive detonations. Atomic Al and AlO resulting from laser ablation and a cited small-scale study, decay within ~10 -5 s, roughly 100 times faster than the Al and AlO decay rates (~10 -3 s) observed following the large-scale detonation of an Al-encased explosive. Temperatures and species produced in laser-sparked air are compared to those produced with laser ablated graphite in air. With graphite present, CN is dominant relative to N 2 + . Thus, in studies where the height of the ablating laser's focus was altered relative to the surface of the graphite substrate, CN concentration was found to decrease with laser focus below the graphite surface, indicating that laser intensity is a critical factor in the production of CN, via reactive nitrogen.