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At least 847 records · Page 47

A Review of Recent and Emerging Machine Learning Applications for Climate Variability and Weather Phenomena

Abstract Climate variability and weather phenomena can cause extremes and pose significant risk to society and ecosystems, making continued advances in our physical understanding of such events of utmost importance for regional and global security. Advances in machine learning (ML) have been leveraged for applications in climate variability and weather, empowering scientists to approach questions using big data in new ways. Growing interest across the scientific community in these areas has motivated coordination between the physical and computer science disciplines to further advance the state of the science and tackle pressing challenges. During a recently held workshop that had participants across academia, private industry, and research laboratories, it became clear that a comprehensive review of recent and emerging ML applications for climate variability and weather phenomena that can cause extremes was needed. This article aims to fulfill this need by discussing recent advances, challenges, and research priorities in the following topics: sources of predictability for modes of climate variability, feature detection, extreme weather and climate prediction and precursors, observation–model integration, downscaling, and bias correction. This article provides a review for domain scientists seeking to incorporate ML into their research. It also provides a review for those with some ML experience seeking to broaden their knowledge of ML applications for climate variability and weather.

54 ENVIRONMENTAL SCIENCES↗

A survey of software implementations used by application codes in the Exascale Computing Project

The US Department of Energy Office of Science and the National Nuclear Security Administration initiated the Exascale Computing Project (ECP) in 2016 to prepare mission-relevant applications and scientific software for the delivery of the exascale computers starting in 2023. The ECP currently supports 24 efforts directed at specific applications and six supporting co-design projects. These 24 application projects contain 62 application codes that are implemented in three high-level languages—C, C++, and Fortran—and use 22 combinations of graphical processing unit programming models. The most common implementation language is C++, which is used in 53 different application codes. The most common programming models across ECP applications are CUDA and Kokkos, which are employed in 15 and 14 applications, respectively. This article provides a survey of the programming languages and models used in the ECP applications codebase that will be used to achieve performance on the future exascale hardware platforms.

97 MATHEMATICS AND COMPUTING↗

Adaptive step-size algorithm for Fourier beam-propagation method with absorbing boundary layer of auto-determined width

Two algorithms that enhance the utility of the absorbing boundary layer are presented, mainly in the framework of the Fourier beam-propagation method. One is an automated boundary layer width selector that chooses a near-optimal boundary size based on the initial beam shape. Furthermore, the second algorithm adjusts the propagation step sizes based on the beam shape at the beginning of each step in order to reduce aliasing artifacts.

42 ENGINEERING↗

Reaction Dynamics and Spectroscopy of Hydrocarbons in Plasma

This grant supported research in theoretical and computational Chemical Physics that resulted in numerous publications on fitting ab initio potential energy surfaces and dipole moment surfaces of polyatomic molecules and cations. This work made use of novel fitting methods that ensures that these surfaces are invariant with respect to all permutations of like atoms. The surfaces were used in various dynamics calculations, ranging from quantum vibrational dynamics to(quasi)classical trajectory calculations of reaction dynamics. A number of these studies were done in collaboration with experimental groups where the theoretical analyses turned out to be essential to give a proper understanding of the experimental results.

74 ATOMIC AND MOLECULAR PHYSICS↗

Summary Report of the Workshop on The Experimental Nuclear Reaction Data Database

The Workshop on the Experimental Nuclear Reaction Data Database (EXFOR) was held at IAEA Headquarters in Vienna from 6 to 10 October 2014. The workshop was organized to discuss various aspects of the EXFOR compilation process including compilation rules, different techniques for nuclear reaction data measurements, software developments, etc. A summary of the presentations and discussions that took place during the workshop is reported here.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

A Four Channel Beam Current Monitor Data Acquisition System Using Embedded Processors

Data acquisition from multiple beam current monitors is required for electron accelerator production of Mo-99. A two channel system capable of recording data from two beam current monitors has been developed, is currently in use, and is discussed below. The development of a cost-effective method of extending this system to more than two channels and integrating of these measurements into an accelerator control system is the main focus of this report. Data from these current monitors is digitized, processed, and stored by a digital data acquisition system. Limitations and drawbacks with the currently deployed digital data acquisition system have been identified as have been potential solutions, or at least improvements, to these problems. This report will discuss and document the efforts we've made in improving the flexibility and lowering the cost of the data acquisition system while maintaining the minimum requirements.

42 ENGINEERING↗

Predicting Weak Lensing Statistics from Halo Mass Reconstructions (Final Paper)

As dark matter does not absorb or emit light, its distribution in the universe must be inferred through indirect effects such as the gravitational lensing of distant galaxies. While most sources are only weakly lensed, the systematic alignment of background galaxies around a foreground lens can constrain the mass of the lens which is largely in the form of dark matter. In this paper, I have implemented a framework to reconstruct all of the mass along lines of sight using a best-case dark matter halo model in which the halo mass is known. This framework is then used to make predictions of the weak lensing of 3,240 generated source galaxies through a 324 arcmin 2 field of the Millennium Simulation. The lensed source ellipticities are characterized by the ellipticity-ellipticity and galaxy-mass correlation functions and compared to the same statistic for the intrinsic and ray-traced ellipticities. In the ellipticity-ellipticity correlation function, I and that the framework systematically under predicts the shear power by an average factor of 2.2 and fails to capture correlation from dark matter structure at scales larger than 1 arcminute. The model predicted galaxy-mass correlation function is in agreement with the ray-traced statistic from scales 0.2 to 0.7 arcminutes, but systematically underpredicts shear power at scales larger than 0.7 arcminutes by an average factor of 1.2. Optimization of the framework code has reduced the mean CPU time per lensing prediction by 70% to 24 ± 5 ms. Physical and computational shortcomings of the framework are discussed, as well as potential improvements for upcoming work.

79 ASTRONOMY AND ASTROPHYSICS↗

Critical and Subcritical 0-Power Experiment at Rensselaer (CaSPER)

This report discusses the 0-power experiment at Rensselaer Polytechnic Institute (CaSPER). K eff simulation results, list-mode multiplication results, and related work are included. The aim of the work is subcritical measurements for code and nuclear data validation.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Conference Grant Proposal for ICOPS 2016

ICOPS (International Conference on Plasma Science) is an internationally renowned, well-attended annual conference that involves topics of direct interest to the Office of Fusion Energy Sciences of Department of Energy. In particular, ICOPS 2016 emphasized both the traditional areas of plasma science and the new areas of growth that include but are not limited to Fusion (Inertial, Magnetic and Alternate Concepts), Particle Acceleration with Laser and Beams, High Energy Density Matter, Laser Produced Plasma, Fast Z-pinches, Computational Plasma Physics, Plasma Diagnostics, and such frontiers as studying Warm Dense Matter using the X-ray free electron lasers. The travel support of the students at ICOPS comes usually from sponsor organizations. Increasing the participation of outstanding students at ICOPS 2016 who are the first authors of the abstracts and are selected to receive the travel support based on the scientific merit of the submitted abstracts is crucial for the creation of the new generation of the plasma physicists.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Geometric pre-patterning based tuning of the period doubling onset strain during thin film wrinkling

Wrinkling of supported thin films is an easy-to-implement and low-cost fabrication technique for generation of stretch-tunable periodic micro and nano-scale structures. However, the tunability of such structures is often limited by the emergence of an undesirable period doubled mode at high strains. Predictively tuning the onset strain for period doubling via existing techniques requires one to have extensive knowledge about the nonlinear pattern formation behavior. Herein, a geometric pre-patterning based technique is introduced to delay the onset of period doubling that can be implemented to predictively tune the onset strain even with limited system knowledge. The technique comprises pre-patterning the film/base bilayer with a sinusoidal pattern that has the same period as the natural wrinkle period of the system. The effectiveness of this technique has been verified via physical and computational experiments on the polydimethylsiloxane/glass bilayer system. It is observed that the period doubling onset strain can be increased from the typical value of 20% for flat films to greater than 30% with a modest pre-pattern aspect ratio (2∙amplitude/period) of 0.15. In addition, finite element simulations reveal that (i) the onset strain can be increased up to a limit by increasing the amplitude of the pre-patterns and (ii) the delaying effect can be captured entirely by the pre-pattern geometry. As a result, one can implement this technique even with limited system knowledge, such as material properties or film thickness, by simply replicating pre-existing wrinkled patterns to generate prepatterned bilayers. Thus, geometric pre-patterning is a practical scheme to suppress period doubling that can increase the operating range of stretch-tunable wrinkle-based devices by at least 50%.

36 MATERIALS SCIENCE↗

2011.2 Revision of the Evaluated Nuclear Data Library (ENDL2011.2)

LLNL's Computational Nuclear Physics Group and Nuclear Theory and Modeling Group have col- laborated to create the 2011.2 revised release of the Evaluated Nuclear Data Library (ENDL2011.2). ENDL2011.2 is designed to support LLNL's current and future nuclear data needs and will be em- ployed in nuclear reactor, nuclear security and stockpile stewardship simulations with ASC codes. This database is currently the most complete nuclear database for Monte Carlo and deterministic transport of neutrons and charged particles. This library was assembled with strong support from the ASC PEM and Attribution programs, leveraged with support from Campaign 4 and the DOE/O ce of Science's US Nuclear Data Program. This document lists the revisions made in ENDL2011.2 compared with the data existing in the original ENDL2011.0 release and the ENDL2011.1-rc4 re- lease candidate of April 2015. These changes are made in parallel with some similar revisions for ENDL2009.2.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Reasons for 2011 Release of the Evaluated Nuclear Data Library (ENDL2011.0)

LLNL's Computational Nuclear Physics Group and Nuclear Theory and Modeling Group have collaborated to create the 2011 release of the Evaluated Nuclear Data Library (ENDL2011). ENDL2011 is designed to sup- port LLNL's current and future nuclear data needs. This database is currently the most complete nuclear database for Monte Carlo and deterministic transport of neutrons and charged particles, surpassing ENDL2009.0 [1]. The ENDL2011 release [2] contains 918 transport-ready eval- uations in the neutron sub-library alone. ENDL2011 was assembled with strong support from the ASC program, leveraged with support from NNSA science campaigns and the DOE/Offce of Science US Nuclear Data Pro- gram.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

User Guidelines and Best Practices for CASL VUQ Analysis Using Dakota

Sandia’s Dakota software (available at http://dakota.sandia.gov) supports science and engineering transformation through advanced exploration of simulations. Specifically it manages and analyzes ensembles of simulations to provide broader and deeper perspective for analysts and decision makers. This enables them to enhance understanding of risk, improve products, and assess simulation credibility. In its simplest mode, Dakota can automate typical parameter variation studies through a generic interface to a physics-based computational model. This can lend efficiency and rigor to manual parameter perturbation studies already being conducted by analysts. However, Dakota also delivers advanced parametric analysis techniques enabling design exploration, optimization, model calibration, risk analysis, and quantification of margins and uncertainty with such models. It directly supports verification and validation activities. Dakota algorithms enrich complex science and engineering models, enabling an analyst to answer crucial questions of - Sensitivity: Which are the most important input factors or parameters entering the simulation, and how do they influence key outputs?; Uncertainty: What is the uncertainty or variability in simulation output, given uncertainties in input parameters? How safe, reliable, robust, or variable is my system? (Quantification of margins and uncertainty, QMU); Optimization: What parameter values yield the best performing design or operating condition, given constraints? Calibration: What models and/or parameters best match experimental data? In general, Dakota is the Consortium for Advanced Simulation of Light Water Reactors (CASL) delivery vehicle for verification, validation, and uncertainty quantification (VUQ) algorithms. It permits ready application of the VUQ methods described above to simulation codes by CASL researchers, code developers, and application engineers.

97 MATHEMATICS AND COMPUTING↗

Primordial Origins of Supermassive Black Holes

Supermassive black holes (SMBHs) are orphans—since no known progenitors exist, their origins are mysterious. They are so massive that even if the first stars collapsed into black holes, they would struggle to even come close to supermassive sizes. I investigate whether primordial black holes (PBHs), formed by overdensities in the Big Bang, could be the progenitors of SMBH. I use the cosmology code Enzo to simulate the growth of single solar mass PBHs over the course of ~325 Myr to see if the PBHs can reach supermassive sizes. Additionally, I compare Bondi accretion to viscous accretion. I use two methods to test whether PBHs could grow fast enough to become SMBHs. First: comparison to the growth of their surrounding halos -- if a PBH is roughly 10 3 M⊙ by the time its halo is 10 8 M⊙, PBH–SMBH evolution is possible. Second: comparison to observed early SMBHs. If our PBHs reach similar sizes by similar times, PBH–SMBH evolution could be a viable pathway for those early observed SMBHs. Aside from the main results, I discovered that Bondi accretion and viscous accretion result in drastically different accretion rates. While black holes growing with Bondi accretion grew on order 10 -4, black holes with viscous accretion grew on order 10 +4 . This is likely due to the dependence of Bondi accretion on simulation resolution. Given sufficiently dense seeding points, I found that the growth of PBHs does match the growth needed to reach supermassive sizes. The PBHs reached 10 3 M⊙ by the time their halos were 10 8 M⊙, so they do have the potential to reach the sizes of many observed SMBHs. Their extrapolated growth barely fell short of observed early SMBHs, but if 10 - 100 M PBHs were seeded, their growth trajectory would be on track to reach the sizes of early SMBHs.

79 ASTRONOMY AND ASTROPHYSICS↗

Nonlinear Optimization in "Synchrotron Radiation Workshop" Code

"Synchrotron Radiation Workshop" (SRW) is an open source physical optics computer code for calculation of detailed characteristics of Synchrotron Radiation (SR) generated by relativistic electrons in magnetic fields of arbitrary configuration. SRW also supports high-accuracy simulations of fully- and partially-coherent radiation propagation through X-ray optical beamlines, facilitated by so-called “Virtual Beamline” module. In this present tech note, we discuss the nonlinear optimization features of SRW with emphasis on the optimization library in SRW. This optimization library not only can be used to optimize the simulation beamline in SRW, it also can be integrated with real beamline operations and optimize the parameters based on real measurements. We also show some demos of the optimization library recently developed in SRW.

36 MATERIALS SCIENCE↗

Facilitating better and faster simulations of aerosol-cloud interactions in Earth system models

Focal Area(s): 1. Predictive modeling through the use of AI techniques and AI-derived model components; the use of AI and other tools to design a prediction system comprising a hierarchy of models. 2. Insight gleaned from complex data (both observed and simulated) using AI, big data analytics, and other advanced methods, including explainable AI and physics- or knowledge-guided AI. Science Challenge: One major challenge that Earth system models (ESMs) face in providing credible prediction of the Earth system and its water cycle characteristics (e.g., mean state, variability, and extreme events) is to accurately simulate aerosol-cloud interactions (ACI). The physical, chemical, and dynamical processes affecting ACI are extremely complex and they range from nanoscale to planetary scale. In each model development cycle, scientists spend significant efforts investigating model deficiencies and uncertainties associated with aerosols (e.g., emissions, chemical processes, aerosol microphysics, and transport) and clouds (e.g., macrophysics, microphysics, turbulence, and large-scale circulation) in order to develop improved treatments. However, despite decades of active research, ACI is still a major source of uncertainty in climate projections, even though great progress has been made. Specific scientific challenges include: (i) Parameterizations are developed based on limited data; (ii) The complexity of a parameterization required for accurate predictions is not understood; (iii) Incomplete and unknown physics leads to errors in the fully coupled Earth system; and (iv) Complex physics is computationally too expensive to employ in ESMs.

54 ENVIRONMENTAL SCIENCES↗