Results for “toolkit” — Page 93

DOE OSTI2017

Optimizing the Energy Usage and Cognitive Value of Extreme-Scale Data-Analysis Approaches

This report serves as a record that we have successfully completed work on the proposal Optimizing the Energy Usage and Cognitive Value of Extreme Scale Analysis Approaches, or, more succinctly, ECX. This includes successful completion of all three phases of the project, findings as summarized below, strong publications across the fields represented in the proposal, and a set of artifacts (code, websites, and other documentation) available to the public. In total, the results of this project represent significant findings in each domain, and a toolkit that will allow the community to engage with this work, advancing it and contributing to it in the years ahead. They also form the basis for a successfully funded follow-on project. This executive summary presents findings, tools and publications resulting from the ECX project. The balance of the report then provides more detail on these results.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2019

Smart DG Hub Resilient Solar Project Final Report

Hurricanes, unstable fossil fuel supplies and increased energy loads have revealed the vulnerability of America’s electric grids. Renewable energy has emerged as a viable option; however in order for this sector to reach its full potential it needs to be paired with storage. For example, all of the solar installations in New York City in 2014 were wired to automatically shut down during grid outages for safety reasons and lacked battery backup or other means to function during outages. Pairing solar with batteries can provide critical power needs and reduce dependency on delivered fuel. Additionally, resilient solar systems can also provide benefits outside of emergencies such as utility bill savings and grid support services. Solar+Storage needed a pathway through regulatory, policy and financial hurdles, some of which are unique to urban environments. Sustainable CUNY of the City University of New York (CUNY) formed the Smart Distributed Generation (DG) Hub to develop a strategic pathway to a resilient distributed energy system that integrates storage into resiliency planning and provide support to the grid on peak power days. Through the Smart DG Hub Resilient Solar Project, with support from the U.S. Department of Energy (DOE) as well as the New York State Energy Research and Development Authority, the New York Power Authority and private funding, Sustainable CUNY worked with project partners - including the National Renewable Energy Laboratory, Meister Consultant Group (now Cadmus), subject matter experts at utility companies, and authorities having jurisdiction - to develop a roadmap for the greater deployment of solar+storage as well as a toolkit of resources. Ultimately, in addition to the completed deliverables of multiple resources, the project established a baseline of the current policy, financial, and market landscape, and an understanding of which key areas would require further actions. The DG Hub’s collaborative platform and subject matter expertise gained through this project led directly to a new award from the NYS Energy Research & Development Authority to continue CUNY’s work in targeted areas including energy storage permitting and stakeholder education, similar to the way DOE’s prior support had sowed the initial seeds for the growth of the solar market in NYC, to the NYS market. Finally, the Resilient Solar Project helped inform the New York City (NYC) administration, leading to a significant policy development that included Mayor Bill de Blasio setting a city-wide storage goal of 100 MW by 2020, the first of any city in the country.

25 ENERGY STORAGE↗

DOE OSTI2018

Towards a Discontinuous Galerkin Method for the Multi-Group Two-Moment Model of Neutrino Transport

We present progress on the development of a Discontinuous Galerkin (DG) method for solving the non-relativistic, multi-group two-moment model for neutrino transport. The method - ultimately targeted for simulation of neutrino transport in core-collapse supernovae - includes the use of curvilinear coordinates and tabulated microphysics (i.e., nuclear equation of state and weak interaction rates) to model neutrino-matter coupling. In this report, we provide algorithm details and present results from an extensive set of benchmark problems in one spatial dimension. The algorithms have been implemented in the Toolkit for High-Order Neutrino-Radiation Hydrodynamics ( thornado ), and Fortran code used to generate the results has been made available to the public through GitHub.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2018

HyRAM V1.1 User Guide

Hydrogen Risk Assessment Models (HyRAM) is a software toolkit that provides a basis for quantitative risk assessment and consequence modeling for hydrogen infrastructure and transportation systems. HyRAM integrates validated, analytical models of hydrogen behavior, statistics, and a standardized QRA approach to generate useful, repeatable data for the safety analysis of various hydrogen systems. HyRAM is a software developed by Sandia National Laboratories for the U.S. Department of Energy. This document demonstrates how to use HyRAM to recreate a hydrogen system and obtain relevant data regarding potential risk. Specific examples are utilized throughout this document, providing detailed tutorials of HyRAM features with respect to hydrogen system safety analysis and risk assessment.

08 HYDROGEN↗

DOE OSTI2018

Online Simulation Tools for Orbit Correction in the CBETA Machine (CBETA Note 029)

Control of beam trajectory is essential in particle accelerators. The trajectory of a beam is sensitive to various types of imperfections that cause it to deviate from its desired path along the accelerator. Orbit correction is hence fundamental for the control of beam trajectory. In this work we aim demonstrate orbit correction using singular value decomposition techniques applied to distorted orbits generated in the CBETA-V Virtual Machine. In particular we present two concrete examples of such correction in different sections of the CBETA Fractional Arc Test layout. Our goal is to construct the backbone of an orbit correction software toolkit to be tested in the CBETA-V Virtual Machine and eventually implemented in the completed CBETA control system.

43 PARTICLE ACCELERATORS↗

DOE OSTI2018

Uncertainty in master-equation-based rate coefficient calculations

Rate coefficients are key quantities in gas phase kinetics and can be determined theoretically via master equation (ME) calculations. Rate coefficients characterize how fast a certain chemical species reacts away due to collisions into a specific product. Some of these collisions are simply transferring energy between the colliding partners, in which case the initial chemical species can undergo a unimolecular reaction: dissociation or isomerization. Other collisions are reactive, and the colliding partners either exchange atoms, these are direct reactions, or form complexes that can themselves react further or get stabilized by deactivating collisions with a bath gas. The input of MEs are molecular parameters: geometries, energies, and frequencies determined from ab initio calculations. While the calculation of these rate coefficients using ab initio data is becoming routine in many cases, the determination of the uncertainties of the rate coefficients are often ignored, sometimes crudely assessed by varying independently just a few of the numerous parameters, and only occasionally studied in detail. In this study, molecular frequencies, barrier heights, well depths, and imaginary frequencies (needed to calculate quantum mechanical tunneling) were automatically perturbed in an uncorrelated fashion. Our Python tool, MEUQ, takes user requests to change all or specified well, barrier, or bimolecular product parameters for a reaction. We propagate the uncertainty in these input parameters and perform global sensitivity analysis in the rate coefficients for the ethyl + O 2 system using state-of-the-art uncertainty quantification (UQ) techniques via Python interface to UQ Toolkit (www.sandia.gov/uqtoolkit). A total of 10,000 sets of rate coefficients were collected after perturbing 240 molecular parameters. With our methodology, sensitive mechanistic steps can be revealed to a modeler in a straightforward manner for identification of significant and negligible influences in bimolecular reactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2017

Optimizing the Energy Usage and Cognitive Value of Extreme-Scale Data-Analysis Approaches (Final Report)

This report serves as a record that we have successfully completed work on the proposal Optimizing the Energy Usage and Cognitive Value of Extreme Scale Analysis Approaches, or, more succinctly, ECX. This includes successful completion of all three phases of the project, findings as summarized below, strong publications across the fields represented in the proposal, and a set of artifacts (code, websites, and other documentation) available to the public. In total, the results of this project represent significant findings in each domain, and a toolkit that will allow the community to engage with this work, advancing it and contributing to it in the years ahead. They also form the basis for a successfully funded follow-on project. This executive summary presents findings, tools and publications resulting from the ECX project. The balance of the report then provides more detail on these results.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2019

Quarterly Progress Report Q3 FY2019 Apr-Jun 2019

Our main activity this quarter was focused on carrying out the data analysis following the experimental campaign conducted at the Irradiated Fuel Examination Laboratory (IFEL) at ORNL. More specifically, we focused on the demonstration of hard X-rays two reflections, as well as the quantification of the background reduction and signal-to-noise-ratio (SNR) under different experimental conditions. Significant time and effort was spent developing data analysis tools using the Root software toolkit, and carefully checking data consistency across data sets and with simulations. Some results are presented below.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2016

SIERRA/Aero User Manual (V. 4.40)

SIERRA/Aero is a compressible fluid dynamics program intended to solve a wide variety compressible fluid flows including transonic and hypersonic problems. This document describes the commands for assembling a fluid model for analysis with this module, henceforth referred to simply as Aero for brevity. Aero is an application developed using the SIERRA Toolkit (STK). The intent of STK is to provide a set of tools for handling common tasks that programmers encounter when developing a code for numerical simulation. For example, components of STK provide field allocation and management, and parallel input/output of field and mesh data. These services also allow the development of coupled mechanics analysis software for a massively parallel computing environment. In the definitions of the commands that follow, the term Real_Max denotes the largest floating point value that can be represented on a given computer. Int_Max is the largest such integer value.

42 ENGINEERING↗

DOE OSTI2016

SIERRA/Aero User Manual (V.4.42)

SIERRA/Aero is a compressible fluid dynamics program intended to solve a wide variety compressible fluid flows including transonic and hypersonic problems. This document describes the commands for assembling a fluid model for analysis with this module, henceforth referred to simply as Aero for brevity. Aero is an application developed using the SIERRA Toolkit (STK). The intent of STK is to provide a set of tools for handling common tasks that programmers encounter when developing a code for numerical simulation. For example, components of STK provide field allocation and management, and parallel input/output of field and mesh data. These services also allow the development of coupled mechanics analysis software for a massively parallel computing environment. In the definitions of the commands that follow, the term Real_Max denotes the largest floating point value that can be represented on a given computer. Int_Max is the largest such integer value.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2016

SUMMIT v2.1 Summary Report

Standard Unified Modeling Mapping and Integration Toolkit (SUMMIT) is a software capability developed by Sandia National Laboratories (SNL) under the direction and funding of the Department of Homeland Security (DHS), Science and Technology Directorate (S&T). SUMMIT is a scalable platform technology for linking together “best-in-class” models, data, and simulation tools to enable analysts, emergency planners and incident managers to more effectively, economically, and rapidly prepare, analyze, train, and respond to real or potential incidents. The SUMMIT software architecture was created under the Integrated Modeling, Mapping, and Simulation (IMMS) Project and was motivated by the issuance of Homeland Security Presidential Directive 8 (HSPD-8) which called for continuous improvement of our Nation’s preparedness to respond to catastrophic events. Furthermore, a state-of-the-art training and exercise facility called the National Exercise Simulation Center (NESC) was established within the Federal Emergency Management Agency (FEMA) headquarters.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2019

Hydrogen Materials - Advanced Research Consortium (HyMARC) Core National Laboratory Team

The Hydrogen Materials—Advanced Research Consortium (HyMARC) is the core storage material research team of the DOE/EERE Fuel Cell Technologies Office (FCTO) and is comprised of Sandia National Laboratories (Livermore, CA; SNL), Lawrence Livermore National Laboratory (LLNL), and Lawrence Berkeley Laboratory (LBNL). Its objective is to overcome critical scientific barriers limiting the use of solid-state materials for vehicular hydrogen storage, thereby enabling design and discovery of breakthrough storage materials. Over the three-year lifetime of the project, HyMARC "moved the bar" relative to compressed gas storage by identifying the most promising material improvement strategies, obtaining thermodynamic data that was either missing or inaccurate in the literature, and filling major gaps in the toolkit of computational models. The HyMARC team also developed many new capabilities in the areas of material synthesis and characterization that address specific roadblocks to discovery of successful storage materials.

08 HYDROGEN↗

DOE OSTI2019

GDSA Repository Systems Analysis FY19 Update

The Spent Fuel and Waste Science and Technology (SFWST) Campaign of the U.S. Department of Energy Office of Nuclear Energy, Office of Spent Fuel and Waste Disposition (SFWD), has been conducting research and development on generic deep geologic disposal systems (i.e., geologic repositories). This report describes specific activities in the second half of Fiscal Year (FY) 2019 associated with the Geologic Disposal Safety Assessment (GDSA) Repository Systems Analysis (RSA) work package within the SFWST Campaign. The overall objective of the GDSA RSA work package is to develop generic deep geologic repository concepts and system performance assessment (PA) models in several host-rock environments, and to simulate and analyze these generic repository concepts and models using the GDSA Framework toolkit, and other tools as needed.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2019

Status Assessment of the PROTEUS-ORIGEN Coupling

As part of the Nuclear Energy Advanced Modeling and Simulation (NEAMS) Campaign of the U.S. Department of Energy, Office of Nuclear Energy, an initiative was started to provide time dependent isotopic modeling capabilities to the PROTEUS neutronics module of the Simulation based High-efficiency Advanced Reactor Prototyping (SHARP) toolkit. This capability is to be provided through a coupling with the Oak Ridge Isotope Generation (ORIGEN) code, which is part of the SCALE code package developed and maintained at Oak Ridge National Laboratory. This development has been a joint effort between the developers of PROTEUS at Argonne National Laboratory (ANL) and Oak Ridge National Laboratory (ORNL).

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2019

Physics Models in Detector Simulation [PowerPoint]

This talk provides an overview of the detector simulation physics models needs of HEP experiments and is restricted to LHC experiments (ALICE, ATLAS, CMS, LHCb) and Belle II and will be focused on the Geant4 toolkit. Other experiments are discussed in other talks. This talk also discuss differences and commonalities among experiments and will identify opportunities for collaboration.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2019

SIERRA/Aero Theory Manual (V.4.54)

SIERRA/Aero is a compressible fluid dynamics program intended to solve a wide variety compressible fluid flows including transonic and hypersonic problems. This document describes the commands for assembling a fluid model for analysis with this module, henceforth referred to simply as Aero for brevity. Aero is an application developed using the SIERRA Toolkit (STK). The intent of STK is to provide a set of tools for handling common tasks that programmers encounter when developing a code for numerical simulation. For example, components of STK provide field allocation and management, and parallel input/output of field and mesh data. These services also allow the development of coupled mechanics analysis software for a massively parallel computing environment.

42 ENGINEERING↗

DOE OSTI2019

SIERRA/Aero User Manual (V.4.54)

SIERRA/Aero is a compressible fluid dynamics program intended to solve a wide variety compressible fluid flows including transonic and hypersonic problems. This document describes the commands for assembling a fluid model for analysis with this module, henceforth referred to simply as Aero for brevity. Aero is an application developed using the SIERRA Toolkit (STK). The intent of STK is to provide a set of tools for handling common tasks that programmers encounter when developing a code for numerical simulation. For example, components of STK provide field allocation and management, and parallel input/output of field and mesh data. These services also allow the development of coupled mechanics analysis software for a massively parallel computing environment.

42 ENGINEERING↗

DOE OSTI2019

Study of Neutron-Induced Stable and Radioactive Nuclides in a Post Detonation Urban Environment

In the event of a nuclear detonation in an urban environment, response time for triage by first responders, and forensic sample collection are of the utmost importance. When it comes to response planning, decision makers within the government need to have the most up-to-date information regarding several quantities of interest so that the maximum amount of lives can be saved. Quantities of interest in a post-detonation scenario include the spatial distribution of neutron-induced stable and radioactive isotopes in the environment, fallout patterns, blast and re damage zones [1]. The UMPRINDER toolkit is developed to calculate the prompt neutron-induced stable and radioactive isotopes in the surrounding environment in a nuclear forensics post-detonation scenario. The distribution of these isotopes in the environment can be used to provide guidance in determining best routes for first responders in order to minimize dose, debris sample collection routes for subsequent radiochemical analysis, and provide initial radionuclide inventories to fallout codes in order to improve fallout zone fidelity. Other methods have approached isotope transmutation on unstructured mesh for the fusion community concerning shutdown dose rates associated with fusion reactors. UMPRINDER is the first method to be focused on calculating some of the quantities of interest for the nuclear forensics and weapon effects communities.

61 RADIATION PROTECTION AND DOSIMETRY↗