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DOE OSTI2026

Monthly Mean In Situ Surface Flux Observations Paired with Satellite-Derived and Reanalysis-Based Flux Data for the Great Lakes Region, 2001–2020

Surface radiative and turbulent heat fluxes over the Great Lakes strongly influence regional hydrological and meteorological processes, and their accurate representation is critical for numerical weather prediction and coupled atmosphere–lake modeling. However, direct flux observations are spatially sparse across the region, so gridded reanalysis and satellite-derived products are often used for climatological analyses and model evaluation despite differences in their flux representations. This dataset provides processed, quality-controlled, monthly mean surface flux observations from the Great Lakes Evaporation Network (GLEN), AmeriFlux, and the National Data Buoy Center, paired with spatiotemporally matched flux estimates from two reanalysis products, the fifth generation European Centre for Medium-Range Weather Forecasts (ECMWF) reanalysis dataset (ERA5) and the Modern Era Reanalysis for Research and Applications, version 2 (MERRA-2), and two satellite-derived products, the Clouds and Earth's Radiant Energy Systems Energy Balanced and Filled (CERES-EBAF) and the Cloud, Albedo and Surface Radiation dataset from AVHRR data - Edition 3 (CLARA-A3). The dataset includes sixteen observational stations with variable temporal coverage within 2001–2020. For each station, a CSV file contains monthly time series of available flux variables, including surface downwelling shortwave radiation (SW), surface downwelling longwave radiation (LW), sensible heat (SH) flux, and latent heat flux (LH), alongside matched gridded product values where available. Columns in the CSV file correspond to different variables sourced from each dataset, with column titles structured as "{dataset}_{variable}". Columns with relevant metadata are also provided in each CSV file, including station latitude and longitude, monthly timestamps, and the name of the sourced observational data. These files are structured for direct use in common analysis tools, including Microsoft Excel, Python pandas, and Python matplotlib. This dataset supports climatological analysis of the Great Lakes regional surface energy budget, evaluation of satellite-derived and reanalysis-based flux products, and development or validation of flux representations in numerical weather prediction and coupled atmosphere–lake models.

Great Lakes↗

DOE OSTI2021

Stem CO2 Efflux measurements from Manaus, Brazil, 2017

This data was collected in order to test the effects of temperatures on the autotrophic respiratory process in the tropics. This data package contains raw real-time stem CO2 efflux files during the night and day from 3 different species near the K34 in Manaus during the day and the night. Raw and derived data files are included in the format of .csv and .xlsx and information about the canopy trees and temperatures recorded can be found in the field event log using microsoft excel. The data was collected from three canopy dominant trees in the central Amazon near the K34 tower. Real-time stem CO2 efflux was determined using a Li7000 gas analyzer configured in differential mode and connected to a dynamic stem chamber secured to the stem at breast height using straps to generate a reasonable seal. Ambient air was continuously pumped into the stem chamber and CO2 concentrations of the air entering and exiting the chamber were continuously monitored. CO2 efflux was calculated based on the CO2 concentration difference between ambient and stem chambers, the flow rate of air through the chamber, and the area of the enclosed stem. Additional auxiliary data, including sap flow and crown temperature were also measured. No data processing or QA/QC was done on the raw data packages.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2017

Computational Thermodynamics of Materials Zi-Kui Liu and Yi Wang

This authoritative volume introduces the reader to computational thermodynamics and the use of this approach to the design of material properties by tailoring the chemical composition. The text covers applications of this approach, introduces the relevant computational codes, and offers exercises at the end of each chapter. The book has nine chapters and two appendices that provide background material on computer codes. Chapter 1 covers the first and second laws of thermodynamics, introduces the spinodal as the limit of stability, and presents the Gibbs-Duhem equation. Chapter 2 focuses on the Gibbs energy function. Starting with a homogeneous system with a single phase, the authors proceed to phases with variable compositions, and polymer blends. The discussion includes the contributions of external electric and magnetic fields to the Gibbs energy. Chapter 3 deals with phase equilibria in heterogeneous systems, the Gibbs phase rule, and phase diagrams. Chapter 4 briefly covers experimental measurements of thermodynamic properties used as input for thermodynamic modeling by Calculation of Phase Diagrams (CALPHAD). Chapter 5 discusses the use of density functional theory to obtain thermochemical data and fill gaps where experimental data is missing. The reader is introduced to the Vienna Ab Initio Simulation Package (VASP) for density functional theory and the YPHON code for phonon calculations. Chapter 6 introduces the modeling of Gibbs energy of phases with the CALPHAD method. Chapter 7 deals with chemical reactions and the Ellingham diagram for metal-oxide systems and presents the calculation of the maximum reaction rate from equilibrium thermodynamics. Chapter 8 is devoted to electrochemical reactions and Pourbaix diagrams with application examples. Chapter 9 concludes this volume with the application of a model of multiple microstates to Ce and Fe3Pt. CALPHAD modeling is briefly discussed in the context of genomics of materials. The book introduces basic thermodynamic concepts clearly and directs readers to appropriate references for advanced concepts and details of software implementation. The list of references is quite comprehensive. The authors make liberal use of diagrams to illustrate key concepts. The two Appendices at the end discuss software requirements and the file structure, and present templates for special quasi-random structures. There is also a link to download pre-compiled binary files of the YPHON code for Linux or Microsoft Windows systems. The exercises at the end of the chapters assume that the reader has access to VASP, which is not freeware. Readers without access to this code can work on a limited number of exercises. However, results from other first principles codes can be organized in the YPHON format as explained in the Appendix. This book will serve as an excellent reference on computational thermodynamics and the exercises provided at the end of each chapter make it valuable as a graduate level textbook. Reviewer: Ram Devanathan is Acting Director of Earth Systems Science Division, Pacific Northwest National Laboratory, USA.

36 MATERIALS SCIENCE↗

DOE OSTI2021

A Multi-criteria CCUS Screening Evaluation of the Gulf of Mexico, USA - Supplementary Data

The Wendt et al. study aims to incorporate multiple and disparate carbon capture, utilization, and storage (CCUS) decision-making criteria into a systematic, quantitative analytical approach to help identify areas with potentially high suitability to serve as offshore CO2 storage or EOR regions. Spatially-distributed data from publicly-available sources within the Gulf of Mexico (GOM) study area (limited to federal waters; state waters were not evaluated) was compiled using the U.S. Department of Energy's (DOE) National Energy Technology Laboratory (NETL) Cumulative Spatial Impact Layers™ (CSIL) tool to easily aggregate data based on evenly-distributed grids across the study region set at a resolution of approximately 25 square miles (65 square kilometers). The data included in this Microsoft Excel™ workbook provide the aggregated scores for each grid point across the study domain as well the weighting for each criterion under the four scenarios evaluated.

CCUS↗

DOE OSTI2022

Supplementary Data for "Evaluation of the Economic Implications of Varied Pressure Drawdown Strategies Generated Using a Real-time, Rapid Predictive, Multi-fidelity Model for Unconventional Oil and Gas Wells" by Bello, K., Vikara, D., Sheriff, A., Viswanathan, H., Carr, T., Sweeney, M., O'Malley, D., Marquis, M., Vactor, R.T., and Cunha, L.

The Bello et al. study evaluates the impact of contrasting pressure drawdown on gas productivity and the resulting economics of a well in the Marcellus Shale of the Appalachian Basin. This research applies a techno-economic analysis approach to help identify potential ways pressure management strategies can be used to improve cumulative recovery of hydraulically fractured horizontal wells while maintaining project profitability. Gas production forecast outlook scenarios of the Marcellus Shale Energy and Environment Laboratory Laboratory's MIP-3H well were generated under varying pressure drawdowns using two approaches: 1) a novel physics-informed machine learning (PIML) workflow and 2) via traditional reservoir simulation in Computer Modeling Group’s (CMG) GEM Compositional & Unconventional Simulator. Cash flow and other economic metrics of interest were compiled on the production outlook using the U.S. Department of Energy's (DOE) National Energy Technology Laboratory (NETL) Unconventional Shale Well Economic Model (UShWEM).The sheets within this Microsoft ExcelTM workbook provide the economic metric outputs for the baseline condition and the one-at-a-time (OAT) sensitivity analysis of UShWEM's input parameters for each of the production scenarios evaluated.

Fracture Network Model↗

DOE OSTI2011

SAPHIRE 8 Volume 5 - Workspaces

The Systems Analysis Programs for Hands-on Integrated Reliability Evaluations (SAPHIRE) Version 8 is a software application developed for performing a complete probabilistic risk assessment using a personal computer running the Microsoft Windows™ operating system. SAPHIRE 8 is funded by the U.S. Nuclear Regulatory Commission (NRC). The role of the Idaho National Laboratory (INL) in this project is that of software developer and tester. In older versions of SAPHIRE, the model creation and analysis functions were intermingled. However, in SAPHIRE 8, the act of creating a model has been separated from the analysis of that model in order to improve the quality of both the model (e.g., by avoiding inadvertent changes) and the analysis. Consequently, in SAPHIRE 8, the analysis of models is performed by using what are called Workspaces. Currently, there are Workspaces for three types of analyses: (1) the NRC’s Accident Sequence Precursor program, where the workspace is called “Events and Condition Assessment (ECA);” (2) the NRC’s Significance Determination Process (SDP); and (3) the General Analysis (GA) workspace. Workspaces for each type are created and saved separately from the base model which keeps the original database intact. Workspaces are independent of each other and modifications or calculations made within one workspace will not affect another. In addition, each workspace has a user interface and reports tailored for their intended uses.

99 GENERAL AND MISCELLANEOUS↗

DOE OSTI2011

SAPHIRE 8 Volume 6 - Quality Assurance

99 GENERAL AND MISCELLANEOUS↗

DOE OSTI2011

SAPHIRE 8 Volume 1 - Overview and Summary

The Systems Analysis Programs for Hands-on Integrated Reliability Evaluations (SAPHIRE) is a software application developed for performing a complete probabilistic risk assessment (PRA) using a personal computer (PC) running the Microsoft Windows operating system. SAPHIRE Version 8 is funded by the U.S. Nuclear Regulatory Commission (NRC) and developed by the Idaho National Laboratory (INL). INL's primary role in this project is that of software developer and tester. However, INL also plays an important role in technology transfer by interfacing and supporting SAPHIRE users, who constitute a wide range of PRA practitioners from the NRC, national laboratories, the private sector, and foreign countries. SAPHIRE can be used to model a complex system’s response to initiating events and quantify associated consequential outcome frequencies. Specifically, for nuclear power plant applications, SAPHIRE 8 can identify important contributors to core damage (Level 1 PRA) and containment failure during a severe accident which leads to releases (Level 2 PRA). It can be used for a PRA where the reactor is at full power, low power, or at shutdown conditions. Furthermore, it can be used to analyze both internal and external initiating events and has special features for managing models such as flooding and fire. It can also be used in a limited manner to quantify risk in terms of release consequences to the public and environment (Level 3 PRA). In SAPHIRE 8, the act of creating a model has been separated from the analysis of that model in order to improve the quality of both the model (e.g., by avoiding inadvertent changes) and the analysis. Consequently, in SAPHIRE 8, the analysis of models is performed by using what are called Workspaces. Currently, there are Workspaces for three types of analyses: (1) the NRC’s Accident Sequence Precursor program, where the workspace is called “Events and Condition Assessment (ECA);” (2) the NRC’s Significance Determination Process (SDP); and (3) the General Analysis (GA) workspace. Workspaces are independent of each other and modifications or calculations made within one workspace will not affect another. In addition, each workspace has a user interface and reports tailored for their intended uses. This report provides an overview of the functions and features available in SAPHIRE 8 and presents general instructions for using the software. Since SAPHIRE 8 expands upon Version 7, new and improved features will be discussed.

99 GENERAL AND MISCELLANEOUS↗

DOE OSTI2011

Groundwater Withdrawals and Associated Well Descriptions for the Nevada National Security Site, Nye County, Nevada, 1951-2008

From 1951 to 2008, groundwater withdrawals totaled more than 25,000 million gallons from wells on and directly adjacent to the Nevada National Security Site. Total annual groundwater withdrawals ranged from about 30 million gallons in 1951 to as much as 1,100 million gallons in 1989. Annual withdrawals from individual wells ranged from 0 million gallons to more than 325 million gallons. Monthly withdrawal data for the wells were compiled in a Microsoft © Excel 2003 spreadsheet. Groundwater withdrawal data are a compilation of measured and estimated withdrawals obtained from published and unpublished reports, U.S. Geological Survey files, and/or data reported by other agencies. The withdrawal data were collected from 42 wells completed in 33 boreholes. A history of each well is presented in terms of its well construction, borehole lithology, withdrawals, and water levels.

58 GEOSCIENCES↗

DOE OSTI2010

Evaluation of Glass Density to Support the Estimation of Fissile Mass Loadings from Iron Concentrations in SB6 Glasses

The Department of Energy - Savannah River (DOE-SR) previously provided direction to Savannah River Remediation (SRR) to maintain fissile concentration in glass below 897 g/m{sup 3}. In support of the guidance, the Savannah River National Laboratory (SRNL) provided a technical basis and a supporting Microsoft{reg_sign} Excel{reg_sign} spreadsheet for the evaluation of fissile loading in Sludge Batch 5 glass based on the Fe concentration in glass as determined by the measurements from the Slurry Mix Evaporator (SME) acceptability analysis. SRR has since requested that SRNL provide the necessary information to allow SRR to update the Excel spreadsheet so that it may be used to maintain fissile concentration in glass below 897 g/m{sup 3} during the processing of Sludge Batch 6 (SB6). One of the primary inputs into the fissile loading spreadsheet includes a bounding density for SB6-based glasses. Based on the measured density data of select SB6 variability study glasses, SRNL recommends that SRR utilize the 99/99 Upper Tolerance Limit (UTL) density value at 38% WL (2.823 g/cm{sup 3}) as a bounding density for SB6 glasses to assess the fissile concentration in this glass system. That is, the 2.823 g/cm{sup 3} is recommended as a key (and fixed) input into the fissile concentration spreadsheet for SB6 processing. It should be noted that no changes are needed to the underlying structure of the Excel based spreadsheet to support fissile assessments for SB6. However, SRR should update the other key inputs to the spreadsheet that are based on fissile and Fe concentrations reported from the SB6 Waste Acceptance Product Specification (WAPS) sample. The purpose of this technical report is to present the density measurements that were determined for the SB6 variability study glasses and to conduct a statistical evaluation of these measurements to provide a bounding density value that may be used as input to the Excel{reg_sign} spreadsheet to be employed by SRR to maintain the fissile concentration in its SB6 glass below 897 g/m{sup 3}. It should be noted that no changes are needed to the underlying structure of the Excel{reg_sign} based spreadsheet to support fissile assessments for SB6.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2011

The Role of Low-Angle Extensional Tectonics, Flat Fracture Domains, and Gravity Slides in Hydrothermal and EGS Resources of the Western United States

The Steamboat Springs geothermal system provides the most dramatic example of subhorizontal thermal-fluid aquifers in crystalline rock in the Basin and Range, but this is by no means an isolated case. Similar but more diffuse subhorizontal permeability has been reported at Roosevelt Hot Springs and Cove-Fort Sulphurdale, Utah; and a km-scale gravity-slide block channels injectate at Dixie Valley, Nevada. During the course of this phase of the project 2543 reports including text, figures and large format enclosures, 1428 maps, and 698 well logs were scanned. The information is stored in a Microsoft Access Database on the Geothermal Server. Detailed geologic cross sections of the Desert Peak geothermal field were developed to identify the structural controls on the geothermal system and locate possible fluid flow paths. The results of this work were published by Lutz and others (2009, Appendix 1) in the Stanford Reservoir Engineering Conference Proceedings.

02 PETROLEUM↗

DOE OSTI2011

Modeling the performance and cost of lithium-ion batteries for electric-drive vehicles.

This report details the Battery Performance and Cost model (BatPaC) developed at Argonne National Laboratory for lithium-ion battery packs used in automotive transportation. The model designs the battery for a specified power, energy, and type of vehicle battery. The cost of the designed battery is then calculated by accounting for every step in the lithium-ion battery manufacturing process. The assumed annual production level directly affects each process step. The total cost to the original equipment manufacturer calculated by the model includes the materials, manufacturing, and warranty costs for a battery produced in the year 2020 (in 2010 US$). At the time this report is written, this calculation is the only publically available model that performs a bottom-up lithium-ion battery design and cost calculation. Both the model and the report have been publically peer-reviewed by battery experts assembled by the U.S. Environmental Protection Agency. This report and accompanying model include changes made in response to the comments received during the peer-review. The purpose of the report is to document the equations and assumptions from which the model has been created. A user of the model will be able to recreate the calculations and perhaps more importantly, understand the driving forces for the results. Instructions for use and an illustration of model results are also presented. Almost every variable in the calculation may be changed by the user to represent a system different from the default values pre-entered into the program. The distinct advantage of using a bottom-up cost and design model is that the entire power-to-energy space may be traversed to examine the correlation between performance and cost. The BatPaC model accounts for the physical limitations of the electrochemical processes within the battery. Thus, unrealistic designs are penalized in energy density and cost, unlike cost models based on linear extrapolations. Additionally, the consequences on cost and energy density from changes in cell capacity, parallel cell groups, and manufacturing capabilities are easily assessed with the model. New proposed materials may also be examined to translate bench-scale values to the design of full-scale battery packs providing realistic energy densities and prices to the original equipment manufacturer. The model will be openly distributed to the public in the year 2011. Currently, the calculations are based in a Microsoft{reg_sign} Office Excel spreadsheet. Instructions are provided for use; however, the format is admittedly not user-friendly. A parallel development effort has created an alternate version based on a graphical user-interface that will be more intuitive to some users. The version that is more user-friendly should allow for wider adoption of the model.

25 ENERGY STORAGE↗

DOE OSTI2011

Interval Data Analysis with the Energy Charting and Metrics Tool (ECAM)

Analyzing whole building interval data is an inexpensive but effective way to identify and improve building operations, and ultimately save money. Utilizing the Energy Charting and Metrics Tool (ECAM) add-in for Microsoft Excel, building operators and managers can begin implementing changes to their Building Automation System (BAS) after trending the interval data. The two data components needed for full analyses are whole building electricity consumption (kW or kWh) and outdoor air temperature (OAT). Using these two pieces of information, a series of plots and charts and be created in ECAM to monitor the buildings performance over time, gain knowledge of how the building is operating, and make adjustments to the BAS to improve efficiency and start saving money.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2012

xdamp Version 6: An IDL®-based Data and Image Manipulation Program

The original DAMP (DAta Manipulation Program) was written by Mark Hedemann of Sandia National Laboratories and used the CA-DISSPLA™ (available from Computer Associates International, Inc., Garden City, NY) graphics package as its engine. It was used to plot, modify, and otherwise manipulate the one-dimensional data waveforms (data vs. time) from a wide variety of accelerators. With the waning of CA-DISSPLA and the increasing popularity of Unix®-based workstations, a replacement was needed. This package uses the IDL® software, available from Research Systems Incorporated, a Xerox company, in Boulder, Colorado, as the engine, and creates a set of widgets to manipulate the data in a manner similar to the original DAMP and earlier versions of xdamp. IDL is currently supported on a wide variety of Unix platforms such as IBM® workstations, Hewlett Packard workstations, SUN® workstations, Microsoft® Windows™ computers, Macintosh® computers and Digital Equipment Corporation VMS® and Alpha® systems. Thus, xdamp is portable across many platforms. We have verified operation, albeit with some minor IDL bugs, on personal computers using Windows 7 and Windows Vista; Unix platforms; and Macintosh computers. Version 6 is an update that uses the IDL Virtual Machine to resolve the need for licensing IDL.

43 PARTICLE ACCELERATORS↗

DOE OSTI2012

Integration of Heat Transfer, Stress, and Particle Trajectory Simulation

Calabazas Creek Research, Inc. developed and currently markets Beam Optics Analyzer (BOA) in the United States and abroad. BOA is a 3D, charged particle optics code that solves the electric and magnetic fields with and without the presence of particles. It includes automatic and adaptive meshing to resolve spatial scales ranging from a few millimeters to meters. It is fully integrated with CAD packages, such as SolidWorks, allowing seamless geometry updates. The code includes iterative procedures for optimization, including a fully functional, graphical user interface. Recently, time dependent, particle in cell capability was added, pushing particles synchronically under quasistatic electromagnetic fields to obtain particle bunching under RF conditions. A heat transfer solver was added during this Phase I program. Completed tasks include: (1) Added a 3D finite element heat transfer solver with adaptivity; (2) Determined the accuracy of the linear heat transfer field solver to provide the basis for development of higher order solvers in Phase II; (3) Provided more accurate and smoother power density fields; and (4) Defined the geometry using the same CAD model, while maintaining different meshes, and interfacing the power density field between the particle simulator and heat transfer solvers. These objectives were achieved using modern programming techniques and algorithms. All programming was in C++ and parallelization in OpenMP, utilizing state-of-the-art multi-core technology. Both x86 and x64 versions are supported. The GUI design and implementation used Microsoft Foundation Class.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2012

System Advisor Model, SAM 2011.12.2: General Description

This document describes the capabilities of the U.S. Department of Energy and National Renewable Energy Laboratory's System Advisor Model (SAM), Version 2011.12.2, released on December 2, 2011. SAM is software that models the cost and performance of renewable energy systems. Project developers, policy makers, equipment manufacturers, and researchers use graphs and tables of SAM results in the process of evaluating financial, technology, and incentive options for renewable energy projects. SAM simulates the performance of solar, wind, geothermal, biomass, and conventional power systems. The financial model can represent financing structures for projects that either buy and sell electricity at retail rates (residential and commercial) or sell electricity at a price determined in a power purchase agreement (utility). Advanced analysis options facilitate parametric, sensitivity, and statistical analyses, and allow for interfacing SAM with Microsoft Excel or with other computer programs. SAM is available as a free download at http://sam.nrel.gov. Technical support and more information about the software are available on the website.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2012

Tool to Prioritize Energy Efficiency Investments

To provide analytic support of the U.S. Department of Energy's Office of the Building Technology Program (BTP), NREL developed a Microsoft Excel-based tool to provide an open and objective comparison of the hundreds of investment opportunities available to BTP. This tool uses established methodologies to evaluate the energy savings and cost of those savings.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2012

Cyber Security Challenges in Using Cloud Computing in the Electric Utility Industry

This document presents a summary of cyber security challenges associated with utilization of cloud computing in the electric utility industry. The reader is assumed to have familiarity with both the operational processes of the utility industry and cloud computing, including public (e.g., Amazon EC2, Microsoft Azure) or private clouds. We also assume that the reader is familiar with basic networking and web infrastructure constructs. Further, we recommend that the reader reviews the information presented in (Birman 2011; NIST 2012).

Cloud Computing↗