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DOE OSTI2019

Systematic Process Intensification involving Zeotropic Distillation

Distillation is commonly used for separating homogeneous fluid mixtures. While it is based on a simple thermally driven vapor-liquid equilibrium phenomenon at the two-phase region, different variants of distillation systems exist. These include simple distillation, dividing wall columns, pressure swing distillation, thermally coupled distillation and reactive distillation. Complex separation may also involve multiple distillation in a sequence to achieve the desired products. These sequences can be constructed as direct sequence, indirect sequence or thermally coupled columns. Even when a sequence is fixed, each column in the sequence can have a plethora of design alternatives to consider. All these make the design and intensification of distillation systems a challenging task. The large number of plausible design alternatives increases the combinatorial complexity for screening. Although significant efforts have been made in the past, we still lack a method for systematic identification of novel pathways for process intensification of distillation system. This is due to the lack of a generalized representation of all plausible alternatives in a single modeling and optimization framework. In this work, we first present a general representation of thermally driven vapor-equilibrium phenomenon using abstract building blocks. Specifically, each tray in a distillation column is represented by a liquid block and a vapor block with a shared semi-restricted boundary representing the interface. The arrangement of these building blocks in a two-dimensional grid gives rise to all plausible variants of distillation systems. These systems range from simple distillation, dividing wall columns to task-integrated columns. This enables us to systematically identify both classic and out-of-the-box intensified designs at the column and flowsheet levels. The overall distillation-based separation process synthesis problem is formulated as a single mixed-integer nonlinear programming (MINLP) model. In conclusion, the proposed approach is applied to multi-component zeotropic systems to show the capability of identifying promising intensified alternatives.

42 ENGINEERING↗

DOE OSTI2019

A Parallelised ROOT for Future HEP Data Processing

In the coming years, HEP data processing will need to exploit parallelism on present and future hardware resources to sustain the bandwidth requirements. As one of the cornerstones of the HEP software ecosystem, ROOT embraced an ambitious parallelisation plan which delivered compelling results. In this contribution the strategy is characterised as well as its evolution in the medium term. The units of the ROOT framework are discussed where task and data parallelism have been introduced, with runtime and scaling measurements. We will give an overview of concurrent operations in ROOT, for instance in the areas of I/O (reading and writing of data), fitting / minimization, and data analysis. This paper introduces the programming model and use cases for explicit and implicit parallelism, where the former is explicit in user code and the latter is implicitly managed by ROOT internally.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2018

Modeling Large-Scale Slim Fly Networks Using Parallel Discrete-Event Simulation

As supercomputers approach exascale performance, the increased number of processors translates to an increased demand on the underlying network interconnect. We present that the slim fly network topology, a new low-diameter, low-latency, and low-cost interconnection network, is gaining interest as one possible solution for next-generation supercomputing interconnect systems. In this article, we present a high-fidelity slim fly packet-level model leveraging the Rensselaer Optimistic Simulation System (ROSS) and Co-Design of Exascale Storage (CODES) frameworks. We validate the model with published work before scaling the network size up to an unprecedented 1 million compute nodes and confirming that the slim fly observes peak network throughput at extreme scale. In addition to synthetic workloads, we evaluate large-scale slim fly models with real communication workloads from applications in the Design Forward program with over 110,000 MPI processes. We show strong scaling of the slim fly model on an Intel cluster achieving a peak network packet transfer rate of 2.3 million packets per second and processing over 7 billion discrete events using 128 MPI tasks. Enabled by the strong performance capabilities of the model, we perform a detailed application trace and routing protocol performance study. Lastly, through analysis of metrics such as packet latency, hop count, and congestion, we find that the slim fly network is able to leverage simple minimal routing and achieve the same performance as more complex adaptive routing for tested DOE benchmark applications.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2022

Electrical Substation Configuration Effect on Substation Reliability

The nation’s electrical grid must be reliable because of its critical role in the economy, defense, and security of the nation. Many common tasks and industrial operations rely on proper electrical power distribution. In the design of new bus systems or evaluation of existing bus systems, the type of bus configuration affects the risk, reliability, maintenance, and cost of the system. This work utilizes Systems Analysis Programs for Hands-on Integrated Reliability Evaluations (SAPHIRE) to perform a probabilistic risk assessment (PRA) based sensitivity study on the reliability of substations with differing bus configurations. This study examines single bus, main and transfer, breaker and a half, double bus/double breaker, and ring bus configurations applied to busses of varying number of lines. The case variances, methods, and rankings presented can provide a guide for bus configuration for future electrical grid design and analysis.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2024

The Design, Fabrication, and Test Program for NREL's Wave-Powered Desalination System

Starting in 2018, the U.S. Department of Energy's Water Power Technologies Office (WPTO), initiated the development of a prize competition as a foundational investment of Powering the Blue Economy, the prize encouraged the development of small, modular, cost-competitive wave-powered desalination systems. The National Renewable Energy Laboratory (NREL) was tasked with managing the prize, known as the Waves to Water Prize (W2W), and providing technical input based on prior desalination research performed at the lab. NREL partnered with the Coastal Studies Institute (CSI) and Jennette's Pier in North Carolina for their expertise in deploying research articles at the Jennette's Pier research facility. The prize consisted of five stages that included high-level concept proposals, numerical modelling, site-specific design, subsystem prototyping, and a final ocean demonstration. Due to the logistical risks of installing numerous prototypes in the ocean at the same time, NREL was tasked with designing and building a test article to de-risk the final event. The test article design needed to represent the technologies expected in the final stage of the prize. This meant that the design was expected to follow the same rules as the competitors, providing CSI with an opportunity to practice installations and develop a final logistics plan prior to the final event. After concluding the W2W event in April 2022, the NREL test article was redeployed in August 2022 to better understand the challenges of anchoring wave energy converters (WECs) in shallow water conditions with breaking waves.

desalination↗

DOE OSTI2025

Análisis de Tareas del Inspector de Control de Calidad [Quality Control Inspector Job Task Analysis (Spanish Translation)]

El Laboratorio Nacional de Energía Renovable (NREL) ha sido contratado por el Programa de Asistencia para la Climatización (WAP) del Departamento de Energía de EE.UU. (DOE) para desarrollar y mantener los recursos en el marco del proyecto de Directrices para Profesionales de la Energía Doméstica (GHEP). El objetivo del proyecto GHEP es aumentar la calidad del trabajo realizado para la remodelación energética residencial en Estados Unidos a través de WAP y otros programas de remodelación residencial. Para cumplir el objetivo de “Establecer certificaciones nacionales de la mano de obra y normas de formación”, el DOE encargó al NREL el desarrollo de recursos GHEP, incluido un conjunto de certificaciones avanzadas, basadas en aptitud, para el personal de los profesionales de la energía doméstica (HEP). Desde 2010, el NREL ha reclutado voluntarios expertos en la materia de WAP y de la industria del mantenimiento del hogar para que formen parte de comités que desarrollen y actualicen programas de certificación y sus análisis de tareas (JTA) necesarios como base de programas de certificación y formación estandarizados. Las certificaciones HEP apoyan al WAP y al sector del mantenimiento de viviendas residenciales en general mediante el proceso de acreditación y el desarrollo de JTA definidos para auditores energéticos (EA) e inspectores de control de calidad (QCI). Este informe es un resumen de las actualizaciones más recientes (2022) del JTA del QCI. [The National Renewable Energy Laboratory (NREL) is contracted by the U.S. Department of Energy (DOE) Weatherization Assistance Program (WAP) to develop and maintain the resources under the Guidelines for Home Energy Professionals (GHEP) project. The purpose of the GHEP project is to increase the quality of work conducted for residential energy retrofits in the United States through the WAP network and other residential retrofit programs. This is the Spanish translation of NREL/TP-7A40-85789.]

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2021

GENESPACE R Package (GENESPACE) v1.0

In short, the GENESPACE pipeline conducts analysis of orthology networks, constrained within syntenic regions. Since analyses are limited to local tests conducted within syntenic blocks, GENESPACE is agnostic to ploidy, duplicated regions, inversions or other whole-genome chromosomal complexities that are common across many evolutionary lineages. This advantage allows for evolutionary tests in polyploids (e.g. switchgrass, manuscript in review), species with ancient, but retained whole-genome duplications (e.g. pecan, manuscript in prep), high levels of tandem array proliferation (e.g. eukalypts, manuscript in review) and many other factors that can confound comparative genomic analyses. The major advances of GENESPACE are three-fold: First, this is the first R package to integrate visualization and analysis of large-scale comparative genomics. R, which offers a high-level environment for graphical and statistical exploration of data, is often speed- and memory-limited and not used for computationally intensive tasks such as comparative genomics. The highly efficient C++ scripts used in GENESPACE (via data.table) permit a much faster and computationally lightweight implementation of comparative genomics than is currently available. Second, the pipeline itself is novel. To the best of our knowledge, no other program accomplishes synteny-constrained and ploidy-agnostic comparative genomics. Since nearly all plants and many animals have a history of whole-genome duplications, this is a major and necessary advance to the field. Third, GENESPACE offers high-level and intuitive multi-genome graphical outputs. The dotplots and 'riparian' plots produced herein, which are produced entirely through original R code, are publication-ready and easily customizable.

Schmutz, Jeremy↗

DOE OSTI2017

Advanced Technology and Mitigation (ATDM) SPARC Re-Entry Code Fiscal Year 2017 Progress and Accomplishments for ECP.

The SPARC (Sandia Parallel Aerodynamics and Reentry Code) will provide nuclear weapon qualification evidence for the random vibration and thermal environments created by re-entry of a warhead into the earth’s atmosphere. SPARC incorporates the innovative approaches of ATDM projects on several fronts including: effective harnessing of heterogeneous compute nodes using Kokkos, exascale-ready parallel scalability through asynchronous multi-tasking, uncertainty quantification through Sacado integration, implementation of state-of-the-art reentry physics and multiscale models, use of advanced verification and validation methods, and enabling of improved workflows for users. SPARC is being developed primarily for the Department of Energy nuclear weapon program, with additional development and use of the code is being supported by the Department of Defense for conventional weapons programs.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗

DOE OSTI2018

DARMA-Kokkos Data and Execution Interoperability WBS 2.3.1.04 Milestone 16 (ECP Milestone Report)

DARMA (Distributed Asynchronous Resilient Models for Applications) is a runtime library supporting the Sandia ATDM (Advanced Technology Development and Mitigation) program. The main application drivers fall within the ECP milestone 2.2.5.03 ADNN03-ASC ATDM SNL Application, which includes applications that require load balancing and asynchronous communication for high performance. The DARMA runtime infrastructure has been modified to be compatible with Kokkos/OpenMP parallelization within tasks, which is a critical requirement for high performance for the Sandia ATDM apps. DARMA development has occurred in parallel with a verification milestone for ATDM in FY18. For FY19, DARMA should impact ATDM by enabling dynamic load balancing and communication through only incremental changes to the existing verified MPI codes. DARMA can now support the intra-kernel thread parallelization in the parent MPI apps, allowing DARMA to be easily added without rewriting individual math kernels. The results presented here demonstrate the DARMA results for an MPI mini-app.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2019

ASCR Workshop on In Situ Data Management: Enabling Scientific Discovery from Diverse Data Sources

In January 2019, the U.S. Department of Energy, Office of Science program in Advanced Scientific Computing Research, convened a workshop to identify priority research directions for in situ data management (ISDM). The workshop defined ISDM as the practices, capabilities, and procedures to control the organization of data and enable the coordination and communication among heterogeneous tasks, executing simultaneously in a high-performance computing system, cooperating toward a common objective. The workshop revealed two primary, interdependent motivations for processing and managing data in situ. The first motivation is that the in situ methodology enables scientific discovery from a broad range of data sources over a wide scale of computing platforms: leadership-class systems, clusters, clouds, workstations, and embedded devices at the edge. The successful development of ISDM capabilities will benefit real-time decision-making, design optimization, and data-driven scientific discovery. The second motivation is the need to decrease data volumes. ISDM can make critical contributions to managing large data volumes from computations and experiments to minimize data movement, save storage space, and boost resource efficiency, often while simultaneously increasing scientific precision. A fundamental finding of this workshop is that the methodologies used to manage data among a variety of tasks in situ can be used to facilitate scientific discovery from many different data sources—simulation, experiment, and sensors, for example—and that being able to do so at numerous computing scales will benefit real-time decision-making, design optimization, and data-driven scientific discovery across the Office of Science mission space. Applications wanting to use the in situ capabilities include those where data analysis feeds back to the simulation, decisions are made autonomously, big data or machine learning is among the tasks to be coordinated, and computations need to be completed in real time. The workshop identified six priority research directions that highlight the components and capabilities needed for ISDM to be successful for the wide variety of applications discussed: making ISDM capabilities more pervasive, controllable, composable, and transparent, with a focus on greater coordination with the software stack and a diversity of fundamentally new data algorithms.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2019

ASCR Workshop on In Situ Data Management

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

DOE OSTI2023

Optimizing Alabama’s CO 2 Storage in Shelby County (Project OASIS) Milestone 3.4 Report: Complete Well Design and Drilling Plan

We are pleased to present the following materials, which serve as confirmation of the successful completion of Task 3.4 Complete Well Design and Drilling Plan Milestone, in accordance with the Project OASIS Project Management Plan. More specifically, the following provides confirmation of a team-wide call that was held on September 25, 2023, to discuss the CarbonSAFE Phase II drilling program, the well drilling prognosis, and an overview of risks associated with the program by category as well as probability and impact. A comprehensive Site-Specific Drilling Report will be provided to DOE-NETL 30 days after completion of drilling activities.

20 FOSSIL-FUELED POWER PLANTS↗

DOE OSTI2017

A business case for nuclear plant control room modernization - 352

This paper presents a generic business case for implementation of technology that supports Control Room Modernization (CRM) in existing nuclear power plants (NPPs). The business case is based on advanced digital instrumentation and control (I and C), human-system interface (HSI), and work process technologies that allow NPP operators to conduct control room operations with improved human factors and efficiency, and therefore operate with fewer operational events. Labor savings can be harvested in terms of reduced overtime and redistribution of work. Significant savings are also demonstrated as reduced time to bring the plant back on line after completion of outages. The benefits are quantified to a rough order of magnitude, providing directional guidance to NPPs that are interested in developing similar business cases. The technologies employed in CRM include large overview displays, task-based operator displays, computer-based procedures, advanced alarm systems, computerized operator support systems, and wireless networks, among others. The CRM business case is founded on the following categories of cost savings: - Integrated Computer-Based Procedures for Operators; - Reduction in Corrective Action Program Work Due to Operator Error; - Reduction in Outage Critical Path Time; - Operation of Local Control Panels; - Reduction in Control Room Support; - Reduction in Plant Events Resulting in Generation Loss; - Paperless Control Room Processes. In addition to cost savings, these technologies also offer improvements to indirect ways that have impact on key performance indicators of the plant. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2024

The Design, Fabrication, and Test Program for NREL's Wave-Powered Desalination System: Preprint

Starting in 2018, the U.S. Department of Energy's Water Power Technologies Office (WPTO), initiated the development of a prize competition as a foundational investment of Powering the Blue Economy, The prize encouraged the development of small, modular, cost-competitive wave-powered desalination systems. The National Renewable Energy Laboratory (NREL) was tasked with managing the prize, known as the Waves to Water Prize (W2W), and providing technical input based on prior desalination research performed at the lab. NREL partnered with the Coastal Studies Institute (CSI) and Jennette's Pier in North Carolina for their expertise in deploying research articles at the Jennette's Pier research facility. The prize consisted of five stages that included high-level concept proposals, numerical modelling, site- specific design, subsystem prototyping, and a final ocean demonstration. Due to the logistical risks of installing numerous prototypes in the ocean at the same time, NREL was tasked with designing and building a test article to de- risk the final event. The test article design needed to represent the technologies expected in the final stage of the prize. This meant that the design was expected to follow the same rules as the competitors, providing CSI with an opportunity to practice installations and develop a final logistics plan prior to the final event. After concluding the W2W event in April 2022, the NREL test article was redeployed in August 2022 to better understand the challenges of anchoring wave energy converters (WECs) in shallow water conditions with breaking waves. For the Spanish version of this report, see NREL/CP-5700-88482 (https://www.nrel.gov/docs/fy24osti/88482.pdf).

deployment↗

DOE OSTI2025

Análisis de Tareas del Auditor Energético [Energy Auditor Job Task Analysis (Spanish Translation)]

El Laboratorio Nacional de Energía Renovable (NREL), bajo el contrato con el Programa de Asistencia para la Climatización (WAP) del Departamento de Energía de EE.UU. (DOE), desarrolla y mantiene los recursos en el marco del proyecto Directrices para Profesionales de la Energía Doméstica (GHEP). El objetivo del proyecto GHEP es aumentar la calidad del trabajo de remodelación energética residencial realizado por WAP y otros programas de remodelación residencial en Estados Unidos. Para cumplir el objetivo de “Establecer certificaciones nacionales de la mano de obra y normas de formación”, el DOE encargó al NREL el desarrollo de recursos GHEP, incluido un conjunto de certificaciones avanzadas, basadas en aptitud, para el personal de los profesionales de la energía doméstica (HEP). Desde 2010, el NREL ha reclutado voluntarios expertos en la materia de WAP y de la industria del mantenimiento del hogar para que formen parte de comités que desarrollen y actualicen programas de certificación y sus análisis de tareas (JTA) necesarios como base de programas de certificación y formación estandarizados. Las certificaciones HEP apoyan al WAP y al sector del mantenimiento de viviendas residenciales en general mediante el proceso de acreditación y el desarrollo de JTA definidos para auditores energéticos (EA) e inspectores de control de calidad (QCI). Este informe es un resumen de las actualizaciones más recientes (2022) del JTA del EA. [The National Renewable Energy Laboratory (NREL) is contracted by the U.S. Department of Energy (DOE) Weatherization Assistance Program (WAP) to develop and maintain the resources under the Guidelines for Home Energy Professionals (GHEP) project. The purpose of the GHEP project is to increase the quality of work conducted for residential energy retrofits in the United States through the WAP network and other residential retrofit programs. This is the Spanish translation of NREL/TP-7A40-85300.]

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2018

DOE/DOT Crude Oil Characterization Research Study, Task 2 Test Report on Evaluating Crude Oil Sampling and Analysis Methods, Revision 1 - Winter Sampling

The Crude Oil Characterization Research Study is designed to evaluate whether crude oils currently transported in North America, including those produced from “tight” formations, exhibit physical or chemical properties that are distinct from conventional crudes, and how these properties associate with combustion hazards that may be realized during transportation and handling. The current report presents results from Task 2, investigating which commercially available methods can accurately and reproducibly collect and analyze crude oils for vapor pressure and composition, including dissolved gases. This issue, Revision 1 – Winter Sampling, incorporates additional seasonal data and compositional analysis results that have become available since publication of a prior report, SAND2017-12482, released in December 2017. Both reports compare performance of commercially available methods to that of a well-established mobile laboratory system that currently serves as the baseline instrument system for the U.S. Strategic Petroleum Reserve Crude Oil Vapor Pressure Program. The experimental matrix evaluates the performance of selected methods for (i) capturing, transporting, and delivering hydrocarbon fluid samples from the field to the analysis laboratory, coupled with (ii) analyzing for properties related to composition and volatility of the oil, including vapor pressure, gas-oil ratio, and dissolved gases and light hydrocarbons. Several combinations of sample capture and analysis were observed to perform well in both summer and winter sampling environments, though conditions apply that need to be considered carefully for given applications. Methods that perform well from Task 2 will then be utilized in subsequent Task 3 (combustion studies) and Task 4 (compositional analyses of multiple crude types), to be addressed in subsequent reports.

02 PETROLEUM↗

DOE OSTI2023

Minimal Energy Routing of a Leader and a Wingmate with Periodic Connectivity

We consider a route planning problem in which two unmanned vehicles are required to complete a set of tasks present at distinct locations, referred to as targets, with minimum energy consumption. The mission environment is hazardous, and to ensure a safe operation, the UVs are required to communicate with each other at every target they visit. The problem objective is to determine the allocation of the tasks to the UVs and plan tours for the UVs to visit the targets such that the weighted sum of the distances traveled by the UVs and the distances traveled by the communicating signals between them is minimized. We formulate this problem as an Integer program and show that naively solving the problem using commercially available off-the-shelf solvers is insufficient in determining scalable solutions efficiently. To address this computational challenge, we develop an approximation and a heuristic algorithm, and employ them to compute high-quality solutions to a special case of the problem where equal weights are assigned to the distances traveled by the vehicles and the communicating signals. For this special case, we show that the approximation algorithm has a fixed approximation ratio of 3.75. We also develop lower bounds to the optimal cost of the problem to evaluate the performance of these algorithms on large-scale instances. We demonstrate the performance of these algorithms on 500 randomly generated instances with the number of targets ranging from 6 to 100, and show that the algorithms provide high-quality solutions to the problem swiftly; the average computation time of the algorithmic solutions is within a fraction of a second for instances with at most 100 targets. Finally, we show that the approximation ratio has a variable ratio for the weighted case of the problem. Specifically, if ρ denotes the ratio of the weights assigned to the distances representing the communication and travel costs, the algorithm has an a posteriori ratio of $3 + \frac{3ρ}{4}$ when ρ ≥ 1, and $\frac{3}{ρ}$ + $\frac{3}{4}$ when ρ ≤ 1.

42 ENGINEERING↗

DOE OSTI2026

Geology of the One Earth Energy Site

The One Earth Energy site is one of two sites in the Illinois Storage Corridor (ISC) project. The objectives of the ISC project is to accelerate commercial deployment of carbon capture utilization and storage at two individual sites and receive approvals for Underground Injection Control (UIC) Class VI permits for construction at each site. At the One Earth Energy site, an extensive data collection program was undertaken, which included the drilling of a test well (One Earth Energy #1 [OEE #1]), four 2D seismic lines, and a small 3D seismic survey. The OEE #1 well was drilled in 2022 and acquired extensive core, log, and testing data to characterize the subsurface geology of the site. Coring was focused on the storage interval, the Mt. Simon Sandstone, and the confining interval, the Eau Claire Formation. The core and log data were used to evaluate the sedimentology and sequence stratigraphy, as well as to develop the conceptual geologic model. This report includes the geological summaries of the Mt. Simon Sandstone and the Eau Claire Formation. The extensive analysis of the log data is included in the petrophysical section, showing ranges of porosity, estimated pore size, and the mineral content of selected zones in the well. The separate petrographic technical report entitled “Petrographic and Advanced Geologic Characterization Report on One Earth Energy #1 (API# 1211325373)”, report number DOE-UIUC-0031892-04, details thin section point-counting analysis that includes mineralogical and pore space analysis, including grain size analysis, annotated thin section photomicrographs, scanning electron microscopy (SEM) with energy dispersive X-ray spectroscopy (EDS), and statistics of grain size analysis on Mt. Simon thin sections from OEE #1. The final OEE #1 well data to be included in this geology report is the routine core analysis of both whole core plugs and rotary sidewall core plugs. In addition to the OEE #1 well, four 2D seismic lines and a small 3D survey were acquired as part of the overall subsurface geological characterization. This geology report references the seismic interpretation report, entitled “One Earth Energy Site Seismic Interpretation Task 5.0”, report number DOE-UIUC-0031892-07. This report details the stratigraphic and structural interpretation of the 2D and 3D seismic data acquired at the One Earth Energy site. The 2D seismic data was acquired in 2019 and 2021, and the 3D survey was acquired in 2022. The objectives of the seismic programs were to contribute to the subsurface characterization of the Mt. Simon-Eau Claire Storage Complex by evaluating the continuity of potential storage reservoirs and containment intervals across the project area, and to determine if any geologic features are present that would increase containment risk to the proposed carbon storage project.

09 BIOMASS FUELS↗