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DOE OSTI2020

GridOPTICS/GridPACK

GridPACK is a software framework consisting of a set of modules designed to simplify the development of programs that model the power grid and run on parallel, high performance computing platforms. It also contains several fully developed applications, including powerflow, dynamic simulation, state estimation, Kalman filter analysis (dynamic state estimation), contingency analysis and real time path rating. These applications can be used either standalone or as components in more complicated workflows that combine several different types of application together. The framework modules are available as a combination of libraries and software templates and consist of components for setting up and distributing power grid networks, support for modeling the behavior of individual buses and branches in the network, converting the network models to the corresponding algebraic equations, and parallel routines for manipulating and solving large algebraic systems. The framework also contains a module for distributing tasks evenly amongst computing resources, even if individual tasks vary widely in their execution times. Additional modules support input and output, basic statistical analysis of contingency based calculations, distributed data structures, as well as basic profiling and error management.

Palmer, Bruce↗

DOE OSTI2025

Impala

SAND2025-07450O Impala is a software tool that performs Bayesian model calibration for emulator-based models. The program uses R code to perform the calculations. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Tucker, James [Sandia National Lab. (SNL-CA), Live↗

DOE OSTI2021

Multiphysics coupling in the Exascale computing project

Multiphysics coupling presents a significant challenge in terms of both computational accuracy and performance. Achieving high performance on coupled simulations can be particularly challenging in a high-performance computing context. The US Department of Energy Exascale Computing Project has the mission to prepare mission-relevant applications for the delivery of the exascale computers starting in 2023. Many of these applications require multiphysics coupling, and the implementations must be performant on exascale hardware. In this special issue we feature six articles performing advanced multiphysics coupling that span the computational science domains in the Exascale Computing Project.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2015

eXascale PRogramming Environment and System Software (XPRESS)

Exascale systems, with a thousand times the compute capacity of today’s leading edge petascale computers, are expected to emerge during the next decade. Their software systems will need to facilitate the exploitation of exceptional amounts of concurrency in applications, and ensure that jobs continue to run despite the occurrence of system failures and other kinds of hard and soft errors. Adapting computations at runtime to cope with changes in the execution environment, as well as to improve power and performance characteristics, is likely to become the norm. As a result, considerable innovation is required to develop system support to meet the needs of future computing platforms. The XPRESS project aims to develop and prototype a revolutionary software system for extreme-scale computing for both exascale and strongscaled problems. The XPRESS collaborative research project will advance the state-of-the-art in high performance computing and enable exascale computing for current and future DOE mission-critical applications and supporting systems. The goals of the XPRESS research project are to: A. enable exascale performance capability for DOE applications, both current and future, B. develop and deliver a practical computing system software X-stack, OpenX, for future practical DOE exascale computing systems, and C. provide programming methods and environments for effective means of expressing application and system software for portable exascale system execution.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2016

Well-to-Wheels Greenhouse Gas Emission Analysis of High-Octane Fuels with Ethanol Blending: Phase II Analysis with Refinery Investment Options

Higher-octane gasoline can enable increases in an internal combustion engine’s energy efficiency and a vehicle’s fuel economy by allowing an increase in the engine compression ratio and/or by enabling downspeeding and downsizing. Producing high-octane fuel (HOF) with the current level of ethanol blending (E10) could increase the energy and greenhouse gas (GHG) emissions intensity of the fuel product from refinery operations. Alternatively, increasing the ethanol blending level in final gasoline products could be a promising solution to HOF production because of the high octane rating and potentially low blended Reid vapor pressure (RVP) of ethanol at 25% and higher of the ethanol blending level by volume. In our previous HOF well-to-wheels (WTW) report (the so-called phase I report of the HOF WTW analysis), we conducted WTW analysis of HOF with different ethanol blending levels (i.e., E10, E25, and E40) and a range of vehicle efficiency gains with detailed petroleum refinery linear programming (LP) modeling by Jacobs Consultancy and showed that the overall WTW GHG emission changes associated with HOFVs were dominated by the positive impact associated with vehicle efficiency gains and ethanol blending levels, while the refining operations to produce gasoline blendstock for oxygenate blending (BOB) for various HOF blend levels had a much smaller impact on WTW GHG emissions (Han et al. 2015). The scope of the previous phase I study, however, was limited to evaluating PADDs 2 and 3 operation changes with various HOF market share scenarios and ethanol blending levels. Also, the study used three typical configuration models of refineries (cracking, light coking, and heavy coking) in each PADD, which may not be representative of the aggregate response of all refineries in each PADD to various ethanol blending levels and HOF market scenarios. Lastly, the phase I study assumed no new refinery expansion in the existing refineries, which limited E10 HOF production to the volume achievable by the cracking refinery configuration. To be able to satisfy large market demands of E10 HOF, that study arbitrarily relaxed the RVP requirements by replacing reformulated gasoline (RFG) RVP requirement of 7 psi in summer with conventional gasoline (CG) RVP requirement of 9 psi in summer. To examine the response by all refineries in major refinery regions, this phase II of the HOF WTW analysis employed regionally aggregated refinery models for the following six regions: PADDs 1, 2, 3, 4, and 5 excluding California (CA) and CA separately. Using aggregate refinery models, this phase II study examined the impacts of ethanol blending and HOF market shares on the refinery operations in these six regions. Also, this study included refinery expansion to produce a pre-determined HOF volume with 10% ethanol blending. In particular, this study examined several refinery expansion options using refinery configuration models to investigate a practical refinery response to the increase in E10 HOF market demand.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2016

FleCSI: Connection to Legion

These are slides which are part of the ASC L2 Milestone Review. The following topics are covered: Legion Backend, Distributed-Memory Partitioning, Sparse Data Representations, and MPI-Legion Interoperability.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2017

Final Report to DOE EERE – Geothermal Technologies Program Project Title: Monitoring and modeling of fluid flow in a developing enhanced geothermal system (EGS) reservoir

The primary objective of this project was to improve our ability to predict performance of an Enhanced Geothermal System (EGS) reservoir over time by relating, in a quantitative manner, microseismic imaging with fluid and temperature changes within the reservoir. Historically, microseismic data have been used qualitatively to place bounds on the growth of EGS reservoirs created by large hydraulic fracturing experiments. Previous investigators used an experimentally based fracture opening relationship (fracture aperture as a function of pressure), the spatial extent of microseismic events, and some assumptions about fracture frequency to determine the size of an EGS reservoir created during large pumping tests. We addressed a number of issues (1) locating microearthquakes that occur during hydraulic fracturing, (2) obtaining more information about a reservoir than the microearthquake locations from the microearthquake data, for example, information about the seismic velocity structure of the reservoir or the scattering of seismic waves within the reservoir, (3) developing an improved methodology for estimating properties of fractures that intersect wellbores in a reservoir, and (4) developing a conceptual model for explaining the downward growth of observed seismicity that accompanies some hydraulic injections into geothermal reservoirs. We used two primary microseismic datasets for our work. The work was motivated by a dataset from the Salak Geothermal Field in Indonesia where seismicity accompanying a hydraulic injection was observed to migrate downward. We also used data from the Soultz EGS site in France. We also used Vertical Seismic Profiling data from a well in the United States. The work conducted is of benefit for characterizing reservoirs that are created by hydraulic fracturing for both EGS and for petroleum recovery.

15 GEOTHERMAL ENERGY↗

DOE OSTI2017

Human Factors Engineering Aspects of Modifications in Control Room Modernization

This report describes the basic aspects of control room modernization projects in the U.S. nuclear industry and the need for supplementary guidance on the integration of human factors considerations into the licensing and regulatory aspects of digital upgrades. The report pays specific attention to the integration of principles described in NUREG-0711 (Human Factors Engineering Program Review Model) and how supplementary guidance can help to raise general awareness in the industry regarding the complexities of control room modernization projects created by many interdependent regulations, standards and guidelines. The report also describes how human factors engineering principles and methods provided by various resources and international standards can help in navigating through the process of licensing digital upgrades. In particular, the integration of human factors engineering guidance and requirements into the process of licensing digital upgrades can help reduce uncertainty related to development of technical bases for digital upgrades that will avoid the introduction of new failure modes.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2017

Regulatory Aspects of the Human Factors Engineering Process in Control Room Modernization

99 GENERAL AND MISCELLANEOUS↗

DOE OSTI2019

M4SF-19LL010301042: Code Development in Support of the SFWST Thermodynamic Database

This progress report (Level 4 Milestone Number M4SF-19LL010301042) summarizes research conducted at Lawrence Livermore National Laboratory (LLNL) within the Argillite Activity Number SF-19LL010301041. LLNL is leading efforts in the development of thermodynamic databases in support of the Spent Fuel and Waste and Science Technology (SFWST) program. Thermodynamic models provide the basis for understanding the stability of solid phases and speciation of aqueous species and modeling the evolution of repository conditions. The LLNL effort is being performed in coordination with other US database development efforts. The effort includes a review of available thermochemical databases and a path forward for database integration. International coordination with the NEA-TDB is supported through crystalline international work package

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗

DOE OSTI2018

Study of MHD Stability, Active Mode Control, and Disruption Avoidance in NSTX-U

Learning how to achieve sustained operation at high plasma pressure is an important goal of the National Spherical Torus Upgrade (NSTX-U) program and is critically important to any future fusion power plant. This research addresses high priority stability and control issues outlined by the NSTX-U Program. Reduced models of the stabilization physics learned continue to be created and tested against actual plasma operation in NSTX, NSTX-U, and other tokamak devices. This research is forming physics-based models for disruption forecasting that aims to unify results across different fusion machines for more confident extrapolation of the techniques studied to future devices including ITER. The Disruption Event Characterization and Forecasting (DECAF) code was expanded to analyze data from the TCV tokamak, including real-time MHD analysis signals. The presence of a mode and likelihood of its m/n numbers can be tracked, as well as the mode frequency, although a limitation at low frequency does not yet allow tracking modes to the locking point in TCV. Initial analyses of NSTX-U operation were conducted using the DECAF code. The timing of sawtooth oscillations was investigated taking advantage of the more extensive L-mode operation of the device in its first run campaign. An initial investigation of thermal collapses in NSTX-U was also conducted with specific comparison to the Greenwald density limit. A local island power balance model to explain the density limit in tokamaks has been tested with NSTX data and is being evaluated as a potential disruption forecaster in the DECAF code, presently showing similarities to the global Greenwald density evolution and limit. A module was written for the DECAF code that generalizes magnetic spectrogram analysis of MHD modes. This new portable code, written in Python, discriminates the toroidal mode number of instabilities and can track each mode as a DECAF event, monitoring the evolution of the mode through bifurcation and locking points. This is a critical new capability to allow disruption event characterization for general tokamak databases.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2019

Reflected solar radiance seen by satellite

We derive the integral expression for the reflected solar flux F (W/m 2 ) seen by a sensor deployed on a satellite circling the earth at elevation h t . The sensor’s responsivity is that of a Si photodiode, (0.3, 1.1) µm. We first ignore atmospheric absorption, but account for light emanating from all angles, zenith up to parallel to earth surface. The expression, which holds for all “Solar–Earth–Sensor” (elevation) angles φ e , corrects a long-used equation in the USNDS program, that models “background irradiance,” Ramsey [3], Eq.(2.2). Flux striking the sensor is proportional to the sea-level solar radiance I 0 and the average earth albedo A. Results are displayed for h t = 2.02 · 10 4 km. The integral varies with angle φ e , i.e., F = F(φ e ). When sensor and sun are aligned with earth center, F = F(0) = 0.620 I 0 AR 2 , where R = r e /(r e + h t ) and r e is the average earth radius. For the specified h t , |φ e | < 180 - θ 0 deg, where θ 0 = 13.90. For larger angles, F = 0 since the sensor cannot see any part of earth illuminated by the sun. The flux F(φ e ) decays as ϵ 3.5 when φ e = 180-θ 0 - ϵ and ϵ→ 0, i.e., as the sensor enters darkness. Our ϵ 3.5 result differs from Ramsey’s [3], Eq.(2.2), which has ϵ 4.3 . We conclude Eq.(2.2) is incorrect for two reasons: the erroneous decay and, more importantly, that it vanishes only at φ e = 180. Our result, Eq.(14), presents a simple approximation to F(φ e ), accurate to better than 0.5%. The approximation blends Ramsey’s expression for small φ e with an ϵ 3.5 decay for large angles. Assuming a solar radiance I 0 = 1120, W/m 2 Wikipedia [7], and albedo A = 0.3, NASA, yields F(0) = 3.8 W/m 2 , which is 80% less than the leading term in Ramsey [3], Eq.(2.2). If atmospheric absorption is not ignored our integrand is modified by the factor exp(-τ N atm ), where τ is the atmosphere’s optical depth and N atm accounts for slant path absorption. The result is spectrally dependent. Absorption significantly decreases the flux as φ e → 180 - θ 0 .

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2020

An Integrated Energy Systems Prototype Human-System Interface for a Steam Extraction Loop System to Support Joint Electricity-Hydrogen Flexible Operations

Due to increasing economic competition from renewables and combined-cycle natural gas plants, nuclear power plants are looking toward flexible operations to enhance their cost competitiveness. The Integrated Energy Systems project under the Light Water Reactor Sustainability program of the U.S. Department of Energy focuses on joint electricity-hydrogen flexible operations. Joint electricity-hydrogen flexible operations entail the nuclear power plant diverting thermal energy via main steam to a hydrogen production plant located nearby. The steam serves to enhance the efficiency of the hydrogen production. Furthermore, high temperature electrolysis requires a large amount of electricity, which the plant can also provide. The plant provides steam and electricity to the hydrogen plant throughout the day, but during peak demand hours the nuclear power plant returns to solely providing electricity to meet the high demand. Through this flexible concept of operations, the plant can optimize the thermal energy it produces without having to maneuver the power of the plant. This report documents the human factors process to design and develop a prototype human-system interface for the steam extraction loop that serves as the conduit between the nuclear power plant and the adjacent hydrogen plant. The design process followed the human factors guidelines set by NUREG-0711, Human Factors Engineering Program Review Model (O’Hara, Higgins, & Fleger, 2012), and expanded upon by the Guideline for Operational Nuclear Usability and Knowledge Elicitation (GONUKE; Boring, Ulrich, Joe, & Lew, 2015; Boring, Lew, & Ulrich, 2016). The design process entailed operator interviews to determine the concept of operations for the steam extraction loop, a review and adaptation of digital interface design concepts developed by the team in prior projects, an iterative design process, and reviews conducted by both operators and human factors experts. Several versions of the prototype human-system interface were developed. Operators were interviewed to determine what design features they found useful and would like to see in the interface. The design underwent a review by human factors experts against NUREG-0700, Human Interface Design Review Guidelines (U.S. Nuclear Regulatory Commission, 2019), to ensure compliance with the latest human factors standards for digital interfaces in nuclear applications. The design was then prototyped as a functional windows-based application integrated with the Generic Pressurized Water Reactor simulator modified to include the steam extraction loop. The simulation is supported by the Human Systems Simulation Laboratory at Idaho National Laboratory, which supports operator-in-the-loop testing. This is an ongoing project and the next phase of the project entails performing an operator-in-the-loop usability study to evaluate the interface and examine the proposed concept of operations to extraction steam from the nuclear power plant for delivery to the coupled hydrogen production plant.

99 GENERAL AND MISCELLANEOUS↗

DOE OSTI2020

PCMDI - An Earth System Model Evaluation Project Lawrence Livermore National Laboratory Annual Report

This annual report describes the activities of PCMDI – An Earth System Model Evaluation Project for the period November 1, 2019 – June 30, 2020. PCMDI is a project at Lawrence Livermore National Laboratory that is funded by the Climate and Environmental Sciences Division (CESD) of the Department of Energy. PCMDI is funded by two efforts within CESD: The Regional and Global Model Analysis program area (Dr. Renu Joseph, program manager) and the Atmospheric Systems Research program (Dr. Shaima Nasiri and Jeffrey Stehr, program managers). As instructed by Drs. Joseph, Nasiri, and Stehr, we provide an annual report addressing sections 4 (Progress and Plans) and 5 (Staffing and Budget Summary) of the SFA Program Management and Performance Reporting Criteria.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2019

Integrated Modeling and Simulation Capability For Full Scale Multi-Physics Simulation and Visualization of Microreactor Concept

Microreactors are small mobile transportable nuclear reactors with thermal power less than 20 MWt that are designed to meet the needs of remote areas, military installations, emergency operations, and disaster relief zones. These reactor are concepts that are intended to be factory-manufacturable, easily transportable, and will allow for semi- or full-autonomous operation. To assist with development of microreactors, modeling and experimentation need to be performed with verification and validation to gain confidence in the models and tools. The objective of this study is apply advanced modeling and simulation capabilities being developed by the DOE Office of Nuclear Energy Nuclear Energy Advanced Modeling and Simulation (NEAMS) program to perform integrated modeling and simulation capability for multiphysics simulation of the microreactor concepts. This activity will provide an opportunity to exercise the codes to provide both gain experience and to provide feedback to the developers.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2020

Human-System Interface Design Review Guidelines

The U.S. Nuclear Regulatory Commission (NRC) staff reviews the human factors engineering (HFE) aspects of nuclear power plants in accordance with the Standard Review Plan (NUREG-0800, Standard Review Plan for the Review of Safety Analysis Reports for Nuclear Power Plants: LWR Edition). The Human Factors Engineering Program Review Model (NUREG-0711, Revision 3, issued November 2012) contains detailed design review procedures. As part of the review process, the interfaces between plant personnel and the plant's systems and components are evaluated for conformance with HFE guidelines. This document, Human-System Interface Design Review Guidelines (NUREG-0700, Revision 3), provides the guidelines necessary to perform this evaluation. The review guidelines address the physical and functional characteristics of human-system interfaces (HSIs). Because these guidelines only address the HFE aspects of design and not other related considerations, such as instrumentation and control and structural design, they are referred to as HFE guidelines. In addition to the review of actual HSIs, the NRC staff can use the NUREG-0700 guidelines to evaluate a design-specific HFE guidelines document or style guide. The HFE guidelines are organized into four basic parts, which are divided into sections. Part I contains guidelines for the basic HSI elements: information displays, user-interface interaction and management, and analog displays and controls. These elements are used as building blocks to develop HSI systems to serve specific functions. Part II contains the guidelines for reviewing the following HSI systems: alarm system, safety parameter display system, group-view display system, soft control system, computer-based procedure system, automation system, and communication system. Part III provides guidelines for the review of workstations and workplaces. Part IV provides guidelines for the review of HSI support (i.e., maintainability of digital systems and degraded HSI and instrumentation and control conditions).

42 ENGINEERING↗

DOE OSTI2020

M4SF-20LL010301042: Updated Thermodynamic Database for Use in Generic Disposal System Assessment

This progress report (Level 4 Milestone Number M4SF-20LL010301042) summarizes research conducted at Lawrence Livermore National Laboratory (LLNL) within the Argillite Activity Number SF-20LL010301041. LLNL is leading efforts in the development of thermodynamic databases in support of the Spent Fuel and Waste Science Technology (SFWST) program. Thermodynamic models provide the basis for understanding the stability of solid phases and speciation of aqueous species and modeling the evolution of repository conditions. The LLNL effort is being performed in coordination with other US database development efforts. The effort includes a review of available thermochemical databases and a path forward for database integration. International coordination with the NEA-TDB is supported through crystalline international work package.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2021

Dakota-NAERM Integration

This report presents the results of a collaborative effort under the Verification, Validation, and Uncertainty Quantification (VVUQ) thrust area of the North American Energy Resilience Model (NAERM) program. The goal of the effort described in this report was to integrate the Dakota software with the NAERM software framework to demonstrate sensitivity analysis of a co-simulation for NAERM.

97 MATHEMATICS AND COMPUTING↗