We employed ab-initio simulations and quantum chemical calculations to develop a computational framework for simulating the microscopic structure and mechanical properties of novel polymer membranes used in lithium sulfur batteries. To meet industry targets, next generation batteries with high specific energy (Wh/kg) are essential. Efforts to commercialize light-weight, energy-dense lithium-sulfur secondary batteries (2510 Wh/kg) have been stalled by ongoing problems with the battery’s separator membrane, which should prevent cross-over of active material from cathode to anode that, if unchecked, limits cycle-life. However, Sepion Technologies’ polymer membranes yield long-lasting lithium-sulfur cells. Advancing to 10 Ah battery prototypes, Sepion faces challenges in membrane manufacturing related to polymer processing and the molecular basis for membrane performance and durability. High performance computing offers critical new insight into these phenomena, which in turn will accelerate product entry into the market.

The purpose of this project is to examine the energy impact of urban-scale traffic for the Los Angeles Basin by developing and implementing a scalable traffic assignment model. An energy optimization function will be posed and when integrated into the optimization code for travel assignment it can be mathematically proven to converge. The energy optimization function can then be compared to the typical travel time optimization that is traditionally used in traffic assignment models. The analysis will begin with static traffic assignment models with the routing for all origin and destinations computed in parallel on high performance computing facilities. Convergence of the numerical methods rely on the solution of convex programs (or extensions of these). This step will mostly consist of demonstrating the ability to parallelize the Frank Wolfe algorithm on various platforms. This work will contribute to LBNL’s efforts to develop new processes, analytical tools, program designs, and business models to advance the state of the art in next-generation sustainable transportation solutions.

The goal of this project is to design, develop, and validate a customized high performance computing (HPC) numerical framework to study rotary bell atomization, a key manufacturing process used in industry to spray and apply paints. Optimizing the atomization process for higher paint flow rates would allow industry to accelerate the assembly line, reduce energy consumption, and increase throughput while maintaining coat thickness and high quality appearance. Accurately modeling this process requires a combination of advanced HPC and computational fluid dynamics to significantly advance the state of the art. The developed numerical framework will be used to study the rotary bell atomization process as a function of paint fluid properties, film thickness, and bell geometry at scales and parameters relevant to industrial conditions.The combined experimental findings and insight from 2D and 3D numerical modeling enabled progress to be made in the understanding of the key physics driving the rotary bell atomization process. Accomplishments include improved understanding of: (i) the relative strengths of inertial, viscous, centrifugal, and surface tension forces in the overall atomization process; (ii) the source and role of non-uniform film thicknesses on the inside surface of the cup; (iii) dependence of sheeting behavior on film thicknesses at the edge of the cup; and (iv) formation of tendrils and their subsequent breakup into droplets.

We discuss Monte Carlo techniques for addressing the three-dimensional time-dependent radiative transfer problem in rapidly expanding supernova atmospheres. The transfer code SEDONA has been developed to calculate the light curves, spectra, and polarization of aspherical supernova models. From the onset of free expansion in the supernova ejecta, SEDONA solves the radiative transfer problem self-consistently, including a detailed treatment of gamma-ray transfer from radioactive decay and with a radiative equilibrium solution of the temperature structure. Line fluorescence processes can also be treated directly. No free parameters need be adjusted in the radiative transfer calculation, providing a direct link between multidimensional hydrodynamic explosion models and observations. We describe the computational techniques applied in SEDONA and verify the code by comparison to existing calculations. We find that convergence of the Monte Carlo method is rapid and stable even for complicated multidimensional configurations. We also investigate the accuracy of a few commonly applied approximations in supernova transfer, namely, the stationarity approximation and the two-level atom expansion opacity formalism. © 2006. The American Astronomical Society. All rights reserved.

© 2017 IEEE. Large data analysis problems often involve a large number of variables, and the corresponding analysis algorithms may examine all variable combinations to find the optimal solution. For example, to model the time required to complete a scientific workflow, we need to consider the impact of dozens of parameters. To reduce the model building time and reduce the likelihood of overfitting, we look to variable selection methods to identify the critical variables for the performance model. In this work, we create a combination of variable selection and performance prediction methods that is as effective as the exhaustive search approach when the exhaustive search could be completed in a reasonable amount of time. To handle the cases where the exhaustive search is too time consuming, we develop the parallelized variable selection algorithm. Additionally, we develop a parallel grouping mechanism that further reduces the variable selection time by 70%.As a case study, we exercise the variable selection technique with the performance measurement data from the Palomar Transient Factory (PTF) workflow. The application scientists have determined that about 50 variables and parameters are important to the performance of the workflows. Our tests show that the Sequential Backward Selection algorithm is able to approximate the optimal subset relatively quickly. By reducing the number of variables used to build the model from 50 to 4, we are able to maintain the prediction quality while reducing the model building time by a factor of 6. Using the parallelization and grouping techniques we developed in this work, the variable selection process was reduced from over 18 hours to 15 minutes while ending up with the same variable subset.

Performing high-resolution, high-fidelity, three-dimensional simulations of Type Ia supernovae (SNe Ia) requires not only algorithms that accurately represent the correct physics, but also codes that effectively harness the resources of the most powerful supercomputers. We are developing a suite of codes that provide the capability to perform end-to-end simulations of SNe Ia, from the early convective phase leading up to ignition to the explosion phase in which deflagration/detonation waves explode the star to the computation of the light curves resulting from the explosion. In this paper we discuss these codes with an emphasis on the techniques needed to scale them to petascale architectures. We also demonstrate our ability to map data from a low Mach number formulation to a compressible solver.

© 2020. The American Astronomical Society. All rights reserved. Microlensing surveys have discovered thousands of events, with almost all events discovered within the Galactic bulge or toward the Magellanic Clouds. The Zwicky Transient Facility (ZTF), while not designed to be a microlensing campaign, is an optical time-domain survey that observes the entire northern sky, including the Galactic plane, every few nights. The ZTF observes ∼109 stars in the g and r bands and can significantly contribute to the observed microlensing population. We predict that the ZTF will observe ∼1100 microlensing events in 3 yr of observing within 10° latitude of the Galactic plane, with ∼500 events in the outer Galaxy (ℓ ≥ 10°). This yield increases to ∼1400 (∼800) events by combining every three ZTF exposures, ∼1800 (∼900) events if the ZTF observes for a total of 5 yr, and ∼2400 (∼1300) events for a 5 yr survey with postprocessing image stacking. Using the microlensing modeling software PopSyCLE, we compare the microlensing populations in the Galactic bulge and the outer Galaxy. We also present an analysis of the microlensing event ZTF18abhxjmj to demonstrate how to leverage these population statistics in event modeling. The ZTF will constrain Galactic structure, stellar populations, and primordial black holes through photometric microlensing.

We report on ground-based and HST(+STIS) imaging of the afterglow and host galaxy of the Gamma-Ray Burst (GRB) of March 5, 2002. The GRB occurred in a R = 25.17 ± 0.14 galaxy, which apparently is part of an interacting system. The lightcurve of the optical afterglow shows a rebrightening, or at least a plateau, 12-16 days after the gamma-ray event. UBVRIK' multi-band imaging of the afterglow ∼12 days after the GRB reveals a blue spectral energy distribution (SED). The SED is consistent with a power-law with a spectral index of β= -0.63 ± 0.16, but there is tentative evidence for deviations away from a power-law. Unfortunately, a spectroscopic redshift has not been secured for GRB 020305. From the SED we impose a redshift upper limit of z ≲2.8, hence excluding the pseudo redshift of 4.6 reported for this burst. We discuss the possibilities for explaining the lightcurve, SED and host galaxy properties for GRB 020305. The most natural interpretation of the lightcurve and the SED is an associated supernova (SN). Our data can not precisely determine the redshift of the GRB. The most favoured explanation is a low redshift (z ∼ 0.2) SN, but a higher redshift (z ≳ 0.5) SN can not be excluded. We also discuss less likely scenarios not based on SNe, like a burst occurring in a z = 2.5 galaxy with an extinction curve similar to that of the Milky Way. © ESO 2005.

We present late-time optical R-band imaging data from the Palomar Transient Factory (PTF) for the nearby Type Ia supernova SN 2011fe. The stacked PTF light curve provides densely sampled coverage down to R ≃ 22 mag over 200–620 d past explosion. Combining with literature data, we estimate the pseudo-bolometric light curve for this event from 200 to 1600 d after explosion, and constrain the likely near-infrared (Near-IR) contribution. This light curve shows a smooth decline consistent with radioactive decay, except over ∼450 to ∼600 d where the light curve appears to decrease faster than expected based on the radioactive isotopes presumed to be present, before flattening at around 600 d. We model the 200–1600 d pseudo-bolometric light curve with the luminosity generated by the radioactive decay chains of56Ni,57Ni and55Co, and find it is not consistent with models that have full positron trapping and no infrared catastrophe (IRC); some additional energy escape other than optical/near-IR photons is required. However, the light curve is consistent with models that allow for positron escape (reaching 75 per cent by day 500) and/or an IRC (with 85 per cent of the flux emerging in non-optical wavelengths by day 600). The presence of the57Ni decay chain is robustly detected, but the55Co decay chain is not formally required, with an upper mass limit estimated at 0.014 M. The measurement of the57Ni/56Ni mass ratio is subject to significant systematic uncertainties, but all of our fits require a high ratio >0.031 (>1.3 in solar abundances).

We present an analysis of the early, rising light curves of 18 Type Ia supernovae (SNe Ia) discovered by the Palomar Transient Factory and the La Silla-QUEST variability survey. We fit these early data flux using a simple power law (f(t) = α × tn) to determine the time of first light (t0), and hence the rise time (trise) from first light to peak luminosity, and the exponent of the power-law rise (n). We find a mean uncorrected rise time of 18.98 ± 0.54 d, with individual supernova (SN) rise times ranging from 15.98 to 24.7 d. The exponent n shows significant departures from the simple 'fireball model' of n = 2 (or f(t)αt2) usually assumed in the literature.With a mean value of n = 2.44 ± 0.13, our data also show significant diversity from event to event. This deviation has implications for the distribution of 56Ni throughout the SN ejecta, with a higher index suggesting a lesser degree of 56Ni mixing. The range of n found also confirms that the 56Ni distribution is not standard throughout the population of SNe Ia, in agreement with earlier work measuring such abundances through spectral modelling.We also show that the duration of the very early light curve, before the luminosity has reached half of its maximal value, does not correlate with the light-curve shape or stretch used to standardize SNe Ia in cosmological applications. This has implications for the cosmological fitting of SN Ia light curves.