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Final Technical Report

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97 MATHEMATICS AND COMPUTING↗

Fluorescent excitation of interstellar H2

The infrared emission spectrum of H2 excited by ultraviolet absorption, followed by fluorescence, was investigated using comprehensive models of interstellar clouds for computing the spectrum and to assess the effects on the intensity to various cloud properties, such as density, size, temperature, and the intensity of the UV radiation field. It is shown that the absolute H2 IR line intensities depend primarily on the density of the cloud and the strength of the incident UV radiation, and to a much lesser exent on the temperature of the gas, the total thickness of the cloud, and the optical properties of the grains. A variety of recent observational results are discussed with reference to theoretical models. It is shown that the rich H2 emission spectrum of the reflection nebula NGC 2023 can be reproduced by a model with density of about 10,000/cu cm, temperature of about 80 K, and UV flux approximately 300 times that of the Galactic background starlight.

Black, John H.↗

Security and Trust Metrics for Edge Computing

The present state of edge computing is an environment of different computing capabilities connected via a wide variety of communication paths. The energy grid is relying upon distributed energy devices connected at the edge of the internet. Consider the scenario where each edge device is customer-owned distributed energy resource (DER) that is connected via a trustworthy link to a grid service provider. Each DER keeps a local simple trust record of interactions. Information protection is provided by internet https standards, however, trust must be evaluated throughout operation. This paper presents a model for representing and evaluating trust in general and applied to the energy grid as a key example. Actors on the edge may interact with each other as well as with a central datacenter.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Multiple scattering of polarized light in planetary atmospheres. II - Sunlight reflected by terrestrial water clouds.

The intensity and polarization of sunlight reflected by terrestrial water clouds are computed with the doubling method. The calculations illustrate that this method can be effectively used in problems involving strongly anisotropic phase matrices. The method can, therefore, be used to derive information about planetary clouds, including those of the earth, from polarimetric observations. The results of the computations indicate that the polarization is more sensitive than the intensity to cloud microstructure, such as particle size and shape.

Hansen, J. E.↗

Transforming Energy Through Computational Excellence: NREL's Computational Science Center

Computational methods underpin advancing the science and engineering of energy efficiency, sustainable transportation, renewable power technologies, and developing a knowledge base to optimize energy systems. NREL's Computational Science Center (CSC) proudly focuses on providing the service of computing, advancing the science of computing, and enabling NREL's clean energy mission.

applied mathematics↗

Parameterization of Cloud Optical Properties for a Mixture of Ice Particles for use in Atmospheric Models

Based on the single-scattering optical properties that are pre-computed using an improve geometric optics method, the bulk mass absorption coefficient, single-scattering albedo, and asymmetry factor of ice particles have been parameterized as a function of the mean effective particle size of a mixture of ice habits. The parameterization has been applied to compute fluxes for sample clouds with various particle size distributions and assumed mixtures of particle habits. Compared to the parameterization for a single habit of hexagonal column, the solar heating of clouds computed with the parameterization for a mixture of habits is smaller due to a smaller cosingle-scattering albedo. Whereas the net downward fluxes at the TOA and surface are larger due to a larger asymmetry factor. The maximum difference in the cloud heating rate is approx. 0.2 C per day, which occurs in clouds with an optical thickness greater than 3 and the solar zenith angle less than 45 degrees. Flux difference is less than 10 W per square meters for the optical thickness ranging from 0.6 to 10 and the entire range of the solar zenith angle. The maximum flux difference is approximately 3%, which occurs around an optical thickness of 1 and at high solar zenith angles.

Chou, Ming-Dah↗

Asset Monitoring using Smart Sensing and Advanced Analytics for the Distribution Network

As the electric grid transitions into a highly distributed and intelligent grid, electric utilities are becoming increasingly concerned with monitoring the health and performance of their distribution assets. As Internet of Things technologies and data analytics become inexpensive and ubiquitous, low-cost asset monitoring becomes more feasible. Moreover, using edge analytics, computations can be off-loaded to these intelligent sensors to report only actionable information to the cloud. This needs to be done in a highly distributed manner using non-intrusive sensors and device physics that seamlessly integrates with legacy infrastructure. Here, this paper reviews existing sensor based solutions, identifies t heir issues, proposes a novel solution by exploring the required attributes and proposes an approach for low-cost distribution transformer health monitoring.

Asset monitoring↗

Energetic secondary electrons and the nonthermal galactic radio background - A probe of the magnetic field in interstellar clouds

A previous analysis of the manifestations of charged-pion-decay secondary electrons in interstellar cloud material is extended to include those contributions to the Galactic radio and soft gamma-ray backgrounds that are directly attributable to energetic secondaries. The equilibrium distribution of secondary electrons in dense interstellar clouds is calculated, synchrotron emissivity from isolated interstellar clouds is examined, and it is shown how the value of the magnetic field in these clouds may be determined by observing the radio emission in their directions. The contribution that such clouds make to the integrated radio background is evaluated, and the Galactic distribution of bremsstrahlung gamma rays that arise from interactions of secondary electrons with thermal material in dense clouds is computed. The results indicate that a magnetic field of no more than 80 microgauss is characteristic of dense clouds and that the integrated synchrotron radiation from secondary electrons in interstellar clouds will contribute a significant fraction of the nonthermal brightness along the Galactic equator even if the mean cloud field is as low as 35 microgauss.

Marscher, A. P.↗

Cloud pumping in a one-dimensional photochemical model

Cloud pumping data based on tropical maritime updraft statistics are incorporated in a one-dimensional steady-state eddy diffusive photochemical model of the troposphere. It is suggested that regions with weaker convection, such as the midlatitudes, may also experience substantial effects from cloud pumping. The direct effects of cloud pumping on CO were found to be more significant than implied by sensitivity studies. The (CH3)2S profile computed with cloud pumping agrees well with previous data.

Costen, Robert C.↗

Subvisual Cirrus cloud properties derived from a FIRE IFO case study

From the central Wisconsin IFO field at Wausau, the Mobile Polarization Lidar and a surface radiation station from the Lamont-Doherty Geological Observatory observed two very tenuous cirrus clouds on 21 October 1986. The clouds were present just below the height of the tropopause, between -60 to -70 C. The first cloud was not detected visually, and is classified as subvisual cirrus. The second, a relatively narrow cloud band that was probably the remnants of an aircraft contrail, can be termed zenith-subvisual since, although it was invisible in the zenith direction, it could be discerned when viewed at lower elevation angles and also due to strong solar forward-scattering and corona effects. The observations provide an opportunity to assess the threshold cloud optical thickness associated with cirrus cloud visibility. Ruby lidar backscattered signals were converted to isotropic volume backscatter coefficients by applying the pure-molecular scattering assumption just below the cloud base. The backscattering coefficient due to the cloud is then obtained and expressed in relation to the molecular backscattering coefficient in terms of the scattering ratio R. The linear depolarization ratio for the cloud is computed after removing the essentially parallel-polarized scattering contribution from air molecules. The values are also applied to determine the cloud optical thickness through the use of backscatter-to-extinction ratio, and the concentration of cloud particles using the backscattering gain, and the effective diameter of the particles obtained from the analysis of solar corona photographs. The sizes of the particles generating the corona are related to the angular separations between the centers of the red bands and the sun, yielding diameters of approximately 25 microns. The direct and diffuse components of shortwave radiation fluxes, measured by full hemispheric pyranometers, were used to compute the nadir optical thickness of the total atmosphere.

Sassen, Kenneth↗

Transforming Energy through Computational Science: Computing for Clean Energy

This fact sheet discusses the opportunity space for NREL's computational science capabilities to address national clean energy objectives. Achieving a carbon-free power sector by 2035 as a step towards a decarbonized U.S. energy economy in 2050 will require major advances in power generation, autonomous energy systems, transportation, and buildings/communities. Development of integrated modeling approaches for complex energy systems will be essential for deployment. Success requires developments in optimization and control theory, complemented by machine learning (ML) and artificial intelligence (AI), all of which in turn need targeted investments in breadth and scale of computing. This document defines an opportunity space where: embracing computing can link established research and development (R&D) to a decarbonization agenda; pursuing emerging approaches can accelerate the pace of technology advancement across the portfolio; and leading by example could reduce the carbon footprint of computing worldwide.

advanced computing↗

The role of global cloud climatologies in validating numerical models

Reliable estimates of the components of the surface radiation budget are important in studies of ocean-atmosphere interaction, land-atmosphere interaction, ocean circulation and in the validation of radiation schemes used in climate models. The methods currently under consideration must necessarily make certain assumptions regarding both the presence of clouds and their vertical extent. Because of the uncertainties in assumed cloudiness, all these methods involve perhaps unacceptable uncertainties. Here, a theoretical framework that avoids the explicit computation of cloud fraction and the location of cloud base in estimating the surface longwave radiation is presented. Estimates of the global surface downward fluxes and the oceanic surface net upward fluxes were made for four months (April, July, October and January) in 1985 to 1986. These estimates are based on a relationship between cloud radiative forcing at the top of the atmosphere and the surface obtained from a general circulation model. The radiation code is the version used in the UCLA/GLA general circulation model (GCM). The longwave cloud radiative forcing at the top of the atmosphere as obtained from Earth Radiation Budget Experiment (ERBE) measurements is used to compute the forcing at the surface by means of the GCM-derived relationship. This, along with clear-sky fluxes from the computations, yield maps of the downward longwave fluxes and net upward longwave fluxes at the surface. The calculated results are discussed and analyzed. The results are consistent with current meteorological knowledge and explainable on the basis of previous theoretical and observational works; therefore, it can be concluded that this method is applicable as one of the ways to obtain the surface longwave radiation fields from currently available satellite data.

HARSHVARDHAN↗

Operational experience and R&D results using the Google Cloud for High-Energy Physics in the ATLAS experiment

The ATLAS experiment at CERN relies on a Worldwide Distributed Computing Grid infrastructure to support its physics program at the Large Hadron Collider. ATLAS has integrated cloud computing resources to complement its Grid infrastructure and conducted an R&D program on Google Cloud Platform. These initiatives leverage key features of commercial cloud providers: lightweight configuration and operation, elasticity and availability of diverse infrastructures. Here this paper examines the seamless integration of cloud computing services as a conventional Grid site within the ATLAS workflow management and data management systems, while also offering new setups for interactive, parallel analysis. It underscores pivotal results that enhance the on-site computing model and outlines several R&D projects that have benefited from large-scale, elastic resource provisioning models. Furthermore, this study discusses the impact of cloud-enabled R&D projects in three domains: accelerators and AI/ML, ARM CPUs and columnar data analysis techniques.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

iMicrobe: Tools and data-driven discovery platform for the microbiome sciences

Background: Scientists have amassed a wealth of microbiome datasets, making it possible to study microbes in biotic and abiotic systems on a population or planetary scale; however, this potential has not been fully realized given that the tools, datasets, and computation are available in diverse repositories and locations. To address this challenge, we developed iMicrobe.us, a community-driven microbiome data marketplace and tool exchange for users to integrate their own data and tools with those from the broader community. Findings: The iMicrobe platform brings together analysis tools and microbiome datasets by leveraging National Science Foundation–supported cyberinfrastructure and computing resources from CyVerse, Agave, and XSEDE. The primary purpose of iMicrobe is to provide users with a freely available, web-based platform to (1) maintain and share project data, metadata, and analysis products, (2) search for related public datasets, and (3) use and publish bioinformatics tools that run on highly scalable computing resources. Analysis tools are implemented in containers that encapsulate complex software dependencies and run on freely available XSEDE resources via the Agave API, which can retrieve datasets from the CyVerse Data Store or any web-accessible location (e.g., FTP, HTTP). Conclusions: iMicrobe promotes data integration, sharing, and community-driven tool development by making open source data and tools accessible to the research community in a web-based platform.

59 BASIC BIOLOGICAL SCIENCES↗

The 1980 eruptions of Mount St. Helens - Physical and chemical processes in the stratospheric clouds

The large and diverse set of observational data collected in the high-altitude plumes of the May 18, May 25, and June 13, 1980 eruptions is organized and analyzed with a view to discerning the processes at work. The data serve to guide and constrain detailed model simulations of the volcanic clouds. For this purpose, use is made of a comprehensive one-dimensional model of stratospheric sulfate aerosols, sulfur precursor gases, and volcanic ash and dust. The model takes into account gas-phase and condensed-phase (heterogeneous) chemistry in the clouds, aerosol nucleation and growth, and cloud expansion. Computational results are presented for the time histories of the gaseous species concentrations, aerosol size distributions, and ash burdens of the eruption clouds. Also investigated are the long-term buildup of stratospheric aerosols in the Northern Hemisphere and the persistent effects of injected chlorine and water vapor on stratospheric ozone. It is concluded that SO2, water vapor, and ash were probably the most important substances injected into the stratosphere by the Mount St. Helens volcano, both with respect to their widespread effects on composition and their effect on climate.

Turco, R. P.↗