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DOE OSTI2014

Subtask1.10 – CO 2 storage and enhanced bakken recovery research program

Small improvements in productivity could increase technically recoverable oil in the Bakken Petroleum System by billions of barrels. The use of CO 2 for enhanced oil recovery (EOR) in tight oil reservoirs is a relatively new concept. The large-scale injection of CO 2 into the Bakken would also result in the geological storage of significant amounts of CO 2 . The Energy & Environmental Research Center (EERC) has conducted laboratory and modeling activities to examine the potential for CO 2 storage and EOR in the Bakken. Specific activities included the characterization and subsequent modeling of North Dakota study areas as well as dynamic predictive simulations of possible CO 2 injection schemes to predict the potential CO 2 storage and EOR in those areas. Laboratory studies to evaluate the ability of CO 2 to remove hydrocarbons from Bakken rocks and determine minimum miscibility pressures for Bakken oil samples were conducted. Data from a CO 2 injection test conducted in the Elm Coulee area of Montana in 2009 were evaluated with an eye toward the possible application of knowledge gained to future injection tests in other areas. A first-order estimation of potential CO 2 storage capacity in the Bakken Formation in North Dakota was also conducted. Key findings of the program are as follows. The results of the research activities suggest that CO 2 may be effective in enhancing the productivity of oil from the Bakken and that the Bakken may hold the ability to geologically store between 120 Mt and 3.2 Gt of CO 2 . However, there are no clear-cut answers regarding the most effective approach for using CO 2 to improve oil productivity or the storage capacity of the Bakken. The results underscore the notion that an unconventional resource will likely require unconventional methods of both assessment and implementation when it comes to the injection of CO 2 . In particular, a better understanding of the fundamental mechanisms controlling the interactions between CO 2 , oil, and other reservoir fluids in these unique formations is necessary to develop accurate assessments of potential CO 2 storage and EOR in the Bakken. In addition, existing modeling and simulation software packages do not adequately address or incorporate the unique properties of these tight, unconventional reservoirs in terms of their impact on CO 2 behavior. These knowledge gaps can be filled by conducting scaled-up laboratory activities integrated with improved modeling and simulation techniques, the results of which will provide a robust foundation for pilot-scale field injection tests. Finally, field-based data on injection, fluid production, and long-term monitoring from pilot-scale CO 2 injection tests in the Bakken are necessary to verify and validate the findings of the laboratory- and modeling-based research efforts. This subtask was funded through the EERC–U.S. Department of Energy (DOE) Joint Program on Research and Development for Fossil Energy-Related Resources Cooperative Agreement No. DE-FC26-08NT43291. Nonfederal funding was provided by the North Dakota Industrial Commission, Marathon Oil Corporation, Continental Resources Inc., and TAQA North, Ltd.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2022

Next Generation System Analysis Model Recently Added Features and Future Plans - Abstract

The Nuclear Waste Policy Act of 1982, as amended (NWPA 1982), established the federal government’s responsibility to accept spent nuclear fuel (SNF) and high-level radioactive waste (HLW) from waste owners and generators for ultimate disposition. SNF generated by the current fleet of commercial nuclear reactors is being stored at the reactor sites in spent fuel pools (SFPs) and in dry independent spent fuel storage installations (ISFSIs). The US Department of Energy Office of Nuclear Energy (DOE-NE) is developing an Integrated Waste Management Program (IWMP) comprising a suite of options and supporting analyses to enable future informed choices. The IWMP is applying integrated waste management system architecture analysis, system engineering, and decision analysis principles to inform potential future decisions regarding potential nuclear waste management system architectures. Architecture analyses of the IWM system are being conducted to support the future deployment of a comprehensive system for managing nuclear waste that considers all major aspects of the back end of the nuclear fuel cycle (i.e., transportation, storage, and disposal). The Next Generation System Analysis Model (NGSAM) is an agent-based simulation software tool designed for the express purpose of modeling the IWM system. NGSAM imports data from the Oak Ridge National Laboratory (ORNL) Unified Database (e.g., historic assembly information, thermal profiles for assembly heat, at-reactor dry storage loadings) to ensure that the simulation initializes with a realistic representation of the state of commercial SNF in the United States. Recent major enhancements that have been implemented into NGSAM since NGSAM was last presented at the WM2019 conference include: • Tracking of railroad escort and buffer car acquisition. • Addition of heavy haul and barge routes for some sites, as well as support for user-defined inter-modal routes. • Updates to the logic that checks the thermal maps prior to package transport. • Addition of an allocation method that predicts when reactor sites will pack assemblies from their pools for dry storage and allocates packages to those reactor sites in the preceding periods, favoring direct transport packages and reducing the number of packages that reactor sites pack for dry storage at their ISFSIs. • Addition of reactor site family operational limits, which are used to limit the number of loads from the pool and from dry storage at a given reactor site per year. • Support has been added for multiple canister loading maps and packages having multiple compatible transportation overpacks. • Updates in the handling of non-commercial fuel, including a new database containing data to support the updates. • Support for repackaging at reactor sites. • Implementing additional output reports or modifying existing reports. • User edits can now be created and edited via the NGSAM website. • Ability to load packages for dry storage at ISF pools. • Same-type package blending at DOE sites. • Support for multi-mode transloading at reactor sites. These new features have improved NGSAM capabilities and/or improve the user experience with the model and will be discussed in more detail. The initial NGSAM requirements for advanced reactor fuels, reprocessing, treatment, and conditioning are preliminary and are described at a high level in this paper: analysts will provide more specific requirements to the NGSAM team in the future. Additionally, there are many data needs associated with modeling advanced reactors in NGSAM, but many of the data or plans are still in progress and/or yet to be fully defined. However, this document describes an initial exploration of the data relevant to this program. Advanced reactor data will likely require revision as concepts evolve and new considerations are made. This is a technical paper that does not take into account contractual limitations or obligations under the Standard Contract for Disposal of Spent Nuclear Fuel and/or High-Level Radioactive Waste (Standard Contract) (10 CFR Part 961). For example, under the provisions of the Standard Contract, spent nuclear fuel in multi-assembly canisters is not an acceptable waste form, absent a mutually agreed to contract amendment. To the extent discussions or recommendations in this paper conflict with the provisions of the Standard Contract, the Standard Contract governs the obligations of the parties, and this paper in no manner supersedes, overrides, or amends the Standard Contract. This paper reflects technical work which could support future decision making by DOE. No inferences should be drawn from this paper regarding future actions by DOE, which are limited both by the terms of the Standard Contract and Congressional appropriations for the Department to fulfill its obligations under the Nuclear Waste Policy Act including licensing and construction of a spent nuclear fuel repository.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2014

OpenSoC Fabric

Recent advancements in technology scaling have shown a trend towards greater integration with large-scale chips containing thousands of processors connected to memories and other I/O devices using non-trivial network topologies. Software simulation proves insufficient to study the tradeoffs in such complex systems due to slow execution time, whereas hardware RTL development is too time-consuming. We present OpenSoC Fabric, an on-chip network generation infrastructure which aims to provide a parameterizable and powerful on-chip network generator for evaluating future high performance computing architectures based on SoC technology. OpenSoC Fabric leverages a new hardware DSL, Chisel, which contains powerful abstractions provided by its base language, Scala, and generates both software (C++) and hardware (Verilog) models from a single code base. The OpenSoC Fabric2 infrastructure is modeled after existing state-of-the-art simulators, offers large and powerful collections of configuration options, and follows object-oriented design and functional programming to make functionality extension as easy as possible.

Source record↗

DOE OSTI2014

OpenSoC Fabric

Source record↗

DOE OSTI2014

Angular selective window systems: Assessment of technical potential for energy savings

Static angular selective shading systems block direct sunlight and admit daylight within a specific range of incident solar angles. The objective of this study is to quantify their potential to reduce energy use and peak demand in commercial buildings using state-of-the art whole-building computer simulation software that allows accurate modeling of the behavior of optically-complex fenestration systems such as angular selective systems. Three commercial systems were evaluated: a micro-perforated screen, a tubular shading structure, and an expanded metal mesh. This evaluation was performed through computer simulation for multiple climates (Chicago, Illinois and Houston, Texas), window-to-wall ratios (0.15-0.60), building codes (ASHRAE 90.1-2004 and 2010) and lighting control configurations (with and without). The modeling of the optical complexity of the systems took advantage of the development of state-of-the-art versions of the EnergyPlus, Radiance and Window simulation tools. Results show significant reductions in perimeter zone energy use; the best system reached 28% and 47% savings, respectively without and with daylighting controls (ASHRAE 90.1-2004, south facade, Chicago,WWR=0.45). As a result, angular selectivity and thermal conductance of the angle-selective layer, as well as spectral selectivity of low-emissivity coatings, were identified as factors with significant impact on performance.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2014

Development of Residential Prototype Building Models and Analysis System for Large-Scale Energy Efficiency Studies Using EnergyPlus

ABSTRACT: Recent advances in residential building energy efficiency and codes have resulted in increased interest in detailed residential building energy models using the latest energy simulation software. One of the challenges of developing residential building models to characterize new residential building stock is to allow for flexibility to address variability in house features like geometry, configuration, HVAC systems etc. Researchers solved this problem in a novel way by creating a simulation structure capable of creating fully-functional EnergyPlus batch runs using a completely scalable residential EnergyPlus template system. This system was used to create a set of thirty-two residential prototype building models covering single- and multifamily buildings, four common foundation types and four common heating system types found in the United States (US). A weighting scheme with detailed state-wise and national weighting factors was designed to supplement the residential prototype models. The complete set is designed to represent a majority of new residential construction stock. The entire structure consists of a system of utility programs developed around the core EnergyPlus simulation engine to automate the creation and management of large-scale simulation studies with minimal human effort. The simulation structure and the residential prototype building models have been used for numerous large-scale studies, one of which is briefly discussed in this paper.

Mendon, Vrushali V.↗

DOE OSTI2022

Particle Swarm Optimization Algorithm for Critical Experiment Design

Nuclear criticality experiments are used to validate nuclear cross section data used by simulation software. This is typically achieved by designing a critical system with a high sensitivity to a certain material’s cross section. Once the experiment has been carried out, a high fidelity model of the system is developed into a benchmark. When this benchmark model is simulated by a transport code, some of the difference between the experimental and computational effective neutron multiplication factor can be attributed to inaccurate nuclear data. Nuclear data evaluators then can make adjustments accordingly to improve cross section data.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2012

Charging effect simulation model used in simulations of plasma etching of silicon

Understanding the consequences of local surface charging on the evolving etching profile is a critical challenge in high density plasma etching. Deflection of the positively charged ions in locally varying electric fields can cause profile defects such as notching, bowing, and microtrenching. We have developed a numerical simulation model capturing the influence of the charging effect over the entire course of the etching process. The model is fully integrated into ViPER (Virtual Plasma Etch Reactor)-a full featured plasma processing simulation software developed at Ilmenau University of Technology. As a consequence, we show that local surface charge concurrently evolves with the feature profile to affect the final shape of the etched feature. Using gas chopping (sometimes called time-multiplexed) etch process for experimental validation of the simulation, we show that the model provides excellent fits to the experimental data and both, bowing and notching effects are captured-as long as the evolving profile and surface charge are simultaneously simulated. In addition, this new model explains that surface scallops, characteristic of gas chopping technique, are eroded and often absent in the final feature profile due to surface charging. The model is general and can be applied across many etching chemistries.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2019

Decentralized Signal Processing and Distributed Control of Collaborative Autonomous Networks (17-ERD-101 LDRD Final Report)

Intelligent autonomous sensor networks, often comprised of large numbers of sensors, must be capable of jointly exploiting data collected at each agent in the network, and using that data to optimize their future actions towards multiple mission objectives. Centralized signal processing and optimization solutions process all data and determine all future actions at a single agent, and the resulting information and commands are disseminated back to the network. The communications bandwidth this requires and the single point of failure the central agent represents often make these solutions untenable for national security applications. In this project, several fundamental algorithms for solving both the decentralized signal processing and network optimization were developed, as well as simulation software to validate the results of these algorithms at scale. Specifically, novel algorithms for Bayesian decentralized estimation and decentralized detection and optimization based on the alternating direction method of multipliers (ADMM) were developed for autonomous sensor networks and published in the literature. The first large scale simulation of autonomous sensor networks (1000 agents) was conducted on this project, validating the performance of the developed algorithms. These algorithms and simulation tools are critical components of any decentralized autonomous network and have current and future national security applications, including distributed sensor networks for detection, estimation, and tracking problems, and large decentralized cyber-physical infrastructure such as the power grid.

42 ENGINEERING↗

DOE OSTI2020

Heat Integration Optimization and Dynamic Modeling Investigation for Advancing the Coal-Direct Chemical Looping Process

The purpose of the project is to address the optimization and startup operation of a modular coal direct chemical looping (CDCL) combustion system integrated with a steam cycle for power generation to reduce the risks involved in further scale-up of the technology. The modular reactor design of the CDCL process provides flexibility in the fabrication of the reactor and in its operating capacity (i.e. turndown ratio) at the cost of a more complex heat exchange network (HEN) design and integration. To address the technology gaps and advance the efficiency and economic feasibility of the CDCL technology, the project will perform a detailed and comprehensive analysis of the integration of a modular CDCL reactor system and a steam cycle system under both static and transient conditions via HEN process performance simulations and system dynamic modeling, respectively. The scope of work consists of 1) Experimental and computational studies of the CDCL combustor reactor 2) Comprehensive static (i.e. steady-state) system HEN design analysis in CDCL 550 MWe commercial unit for power generation and 3) Dynamic modeling of site specific design of 10MWe CDCL large pilot plant. The project team has successfully developed and validated a kinetic model for the oxidation of oxygen carriers in the combustor using the unreacted shrinking core model (UCSM). The model is capable of capturing the oxidation kinetics of fully or partially reduced oxygen carrier particles. A computational fluid dynamics (CFD) model is developed to simulate the hydrodynamics, heat transfer, and chemical reaction occurring in the CDCL combustor. The model is developed in MFIX and ANSYS Fluent. Key aspects of CDCL combustor operation, including heat transfer, oxygen carrier oxidation, and the transport of oxygen carrier particles, are simulated using this CFD model. The HEN for a commercial scale 550 MWe CDCL power plant is simulated and optimized using ASPEN Plus. Practical design considerations are incorporated based on industrial experiences. The performance and cost for the commercial CDCL plant is updated based on these analyses. A dynamic model for the 10 MWe CDCL pilot plant is developed in ProTRAX simulation software. The model is based on the pilot plant design developed in project DE-FE0027654 “10 MWe CDCL Large Pilot Plang – Pre-FEED Study” and the steam cycle data obtained from Dover Light & Power plant. The transient behaviors during pilot plant load variation are simulated using the dynamic model.

01 COAL, LIGNITE, AND PEAT↗

DOE OSTI2022

Next Generation System Analysis Model: Recently Added Features and Future Plans

To better enable informed decision-making regarding the back-end of the nuclear fuel cycle, the Integrated Waste Management System (IWMS) program within the U.S. Department of Energy, Office of Nuclear Energy (DOE-NE) has been sponsoring the development and application of system analysis tools capable of analyzing various system options for the management of spent nuclear fuel (SNF) and high-level radioactive waste (HLW).With these tools, IWMS architecture analyses are being conducted to support the future deployment of a comprehensive nuclear waste management system that considers all major back-end aspects of the nuclear fuel cycle (i.e., transportation, storage, and disposal). The Next Generation System Analysis Model (NGSAM) is an agent-based simulation software tool expressly designed to be capable of modeling features within various IWMS architectures. NGSAM imports data from Oak Ridge National Laboratory (ORNL)’s unified database (e.g., historic assembly information, thermal profiles for assembly heat, and at-reactor dry storage loadings) to ensure that each simulation initializes with a realistic representation of the state of commercial SNF in the U.S. Recent major enhancements implemented into NGSAM in the period since NGSAM was last presented at the WM2019 conference include: • Tracking of railroad escort car acquisition and buffer car acquisition • The addition of heavy haul truck (HHT) and barge routes for some sites, as well as support for user-defined inter-modal routes • Updates to the logic that checks the transportation cask thermal limit maps prior to package transport • An allocation method that predicts when reactor sites would pack assemblies from their spent fuel pools for dry storage, and prioritizes shipments directly from the pools of those reactor sites in the preceding periods (before the predicted loadings to dry storage), thus reducing the number of casks loaded into dry storage at reactor sites • The addition of “reactor site family” operational limits to restrict the number of loads of SNF taken from the pool and from dry storage at a given reactor site each year • Added support for multiple canister loading map options and packages with multiple compatible transportation overpacks • Updates to the handling of non-commercial SNF, including a new database that contains data to support the updates • Updates to allow analysis of hypothetical scenarios which include repackaging at reactor sites, e.g., for possible comparative analysis with other scenarios • Implementation of additional output reports, or modification of existing ones • The ability to generate and implement user edits via the NGSAM website • The ability to model loading SNF from pool storage at an interim storage facility (ISF) into dry storage at the ISF • The ability to model consolidating SNF from different existing storage containers at a DOE site into the same DOE standard canister • The ability to model transferring SNF casks from one transportation mode to another, e.g., from HHT to rail, referred to as transloading. These new features have improved NGSAM capabilities and users’ experience with the model. Preliminary NGSAM requirements for modeling advanced reactor fuels, reprocessing, treatment, and conditioning were considered, and this paper describes them at a high level. Other nuclear fuel cycle system analysis tools developed under sponsorship of DOE-NE, like the VISION code developed at Idaho National Laboratory, might be better suited for initial high-level analysis of those technologies and advanced fuel cycles. As technologies are developed and system concepts evolve, NGSAM could provide value by providing more detailed modeling of transport, storage, and disposal of spent fuel and wastes from advanced reactors and advanced fuel cycles at the fuel element and waste container level.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2021

Characterization of the Redesigned Extended MITL for HERMES III

Modeling and simulation of the legacy HERMES III Magnetically Insulated Transmission Line (MITL) has been performed using EMPHASIS, an unstructured time-domain electromagnetic (UTDEM) particle-in-cell (PIC) simulation software. This design when used lost roughly half of its current before the pulse reached the load. The cause of the current loss in the MITL was found to be the vacuum impedance changes along the MITL. The MITL was then redesigned to maintain constant impedance and simulated in EMPHASIS once again. Following predicting simulation results, the new MITL was then built, installed, and tested, showing minimal current loss and good agreement with simulation and theoretical results, all of which are reported here. Additionally, an analysis of experimental voltage calculation techniques using cathode and anode currents is performed and compared to simulation results.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2022

Evaluation of sky spectra and sky models in daylighting simulations

Sky models in daylight simulations represent the luminance variation across the sky-dome for different locations, dates, times and weather conditions, but skies are typically modelled as colourless. Recent studies explore techniques for incorporating the spectral content of daylighting in simulations. This paper provides an evaluation of the existing spectral sky models in lighting simulation software. The comparisons are made between the available mathematical sky models and naturally occurring skies that were recorded using high dynamic range photography and spectrophotometric measurements. The results show that recently developed sky models present progress compared to colourless sky models, but further research is needed to accurately simulate daylight spectra.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2026

CalderaCast Web Interface

CalderaCast may be accessed as a web-based tool at the first link in the references section of this dataset. All of the necessary datasets to run the tool are built into the simulation software running behind the web interface. These input datasets are referenced by the additional links in the references section below. Many of those datasets are taken into machine-learning algorithms by the Caldera team and heavily processed to create internal datasets, which are then relied upon by the simulation to produce individual results. These internal datasets are not accessible and are not necessary for use of the CalderaCast tool.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2023

Techno-Economic Analysis for a Potential Geothermal District Heating System in Tuttle, Oklahoma: Preprint

Geothermal deep direct use (DDU) has potential across a wide swath of the United States but is underutilized due to challenging project economics associated with developing a deep geothermal resource for a large-scale and variable heat demand. The National Renewable Energy Laboratory (NREL) and University of Oklahoma evaluated the feasibility of a geothermal district heating (GDH) and cooling system in two schools and 250 houses by utilizing existing oil and gas (O&G) wells in Tuttle, Oklahoma. Heating and cooling demand in the two schools and a typical single-family house were modeled using EnergyPlus building energy simulation software. The modeling results indicated that annual heating demand in two schools and 250 houses is approximately 2.61 GWhth, and cooling demand in the two schools is approximately 2.65 GWhth. In this scope, the techno-economic analysis (TEA) was conducted using the GEOPHIRES tool combined with the TOUGH2 reservoir simulator. The reservoir performance, including geothermal heat production capacity, was modeled by the reservoir simulator TOUGH2. Then, levelized cost of heat (LCOH) was calculated using GEOPHIRES version 3.0, which includes new features such as hourly heat load optimization and peak performance evaluation. Geothermal reservoir temperature was estimated as 90.5 degrees C at a total depth of 3.3 km by the regional average temperature gradient of 22.8 degrees C/km and validated by cation geothermometer calculations. Four production scenarios with two different well configurations and two different heat load profiles have been developed for well flow rates ranging between 3.1 kg/s and 9.3 kg/s. The LCOH of the district heating and cooling system was calculated between $95 and $210/MWh ($28/MMBtu to $62/MMBtu) for four different production scenarios. Typical natural gas prices for residential customers in Oklahoma have ranged from 9 to 19 $/MMBtu over the past decade, which indicates a challenge for deployment of such a GDH system.

deep direct-use↗

DOE OSTI2023

Techno-Economic Analysis for a Potential Geothermal District Heating System in Tuttle, Oklahoma

deep direct-use↗

DOE OSTI2018

Computing the Properties of Hadrons, Nuclei, and Nuclear Matter from Quantum Chromodynamics, UNC-CH Final Report.

This is the final technical report for the UNC-CH component of a SciDAC3 project. This project served to coordinate the software development effort which the nuclear physics lattice QCD community is developing to ensure that lattice calculations can make optimal use of forthcoming leadership-class and dedicated hardware, including those of the national laboratories, and prepares for the exploitation of future computational resources in the exascale era. The project developed and optimized simulation software for lattice QCD calculations on leadership class computers and on GPUaccelerated heterogeneous architectures. The participating team at multiple instritutions improved and extended software libraries (Chroma, CPS, MILC, QLUA, QPhiX, QDP++, QDP-jit) by providing interfaces for heterogeneous computing environments and through the optimization of gauge field evolution algorithms and sparse matrix inverters. The former includes the development of new multi-time scale integrators and the latter focused on the development of new multi-grid and domain decomposition inverters for several QCD fermion discretization schemes. The sub-project at the University of North Carolina worked towards the development a domain specific language for lattice QCD computations with the express purpose of generating code with uncompromised performance.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2020

A Test Bed for Evaluating Frequency Estimation Algorithms in Synthetic Inertia Control: User Manual

As penetration of converter interfaced generators (CIGs) increases, the need for CIG frequency control participation increases. Traditionally, research in this area has been performed using positive sequence simulation software, which provides voltage magnitude and phase measurements, but not point-on-wave (POW) measurements. This means that the effect of frequency estimation algorithms cannot be accurately modeled, especially when the voltage waveform is distorted by faults or load connection events. This report serves as a user manual for an electromagnetic transient simulation testbed, which allows for accurate modeling of frequency estimation and control techniques.

42 ENGINEERING↗