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All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Virtual Engineering Software Framework for Integrated Biomass Conversion Modeling

This presentation covers the design and implementation of a software tool to systematically connect computational models of unit operations to simulate an integrated process of low-temperature conversion of biomass to fuel. This virtual engineering (VE) software was designed with the overarching goal of connecting unit models written in various programming languages and requiring different computational resources within a single, flexible framework. The models and features currently considered for the VE library include mechanistic models for pretreatment, enzymatic hydrolysis, and aerobic bioreaction; high-fidelity computational fluid dynamics (CFD) simulations for enzymatic hydrolysis and aerobic bioreaction; and the capability to perform techno-economic analyses (TEA) using Aspen Plus, a commercial software package. The CFD models require access to high-performance computing (HPC) resources, so in addition to handling multiple programming languages and interfaces, the VE software must also be capable of interacting with an HPC scheduler to submit, run, and post-process jobs. Using the Python programming language, a new VE software package has been developed that contains functionality to manage the input-output communication between various unit models, schedule simulations to run on NREL's HPC and analyze those results, and interface with existing TEA software workflows. A Jupyter-notebook GUI was also created to solicit user input and provide documentation. In cases where multiple models for a particular unit-operation exist, selection between models is accomplished through a simple checkbox, with the appropriate inputs and outputs being parsed and converted seamlessly in the background. Each operation makes use of a different programming language, but the flow of information from pretreatment to enzymatic hydrolysis to bioreaction is managed with an intuitive, centralized file-communication strategy. In this talk, the programming approach and implementation details of the notebook are presented for multiple possibilities of the conversion process, including a demonstration of the ability to manage HPC resources. Additionally, an example of a sensitivity study of treatment parameters governing the overall conversion outcome is shown which highlights the ease of defining new problems using the VE Notebook workflow and leads into a discussion of ongoing work to enable outer-loop optimization studies.

biofuel↗
DOE OSTI2014

Retrofit California: Better Buildings Program Overview

Energy efficiency retrofits (also called upgrades) are widely recognized as a critical component to achieving energy savings in the building sector to help lower greenhouse gas (GHG) emissions. To date, however, upgrades have accounted for only a small percentage of aggregate energy savings in building stock, both in California and nationally. Although the measures and technologies to retrofit a building to become energy efficient are readily deployed, establishing this model as a standard practice remains elusive. Retrofit California sought to develop and test new program models to increase participation in the energy upgrade market in California. The Program encompassed 24 pilot projects, conducted between 2010 and mid-2013 and funded through a $30 million American Recovery and Reinvestment Act (ARRA) grant from the U.S. Department of Energy’s (DOE) Better Buildings Neighborhood Program (BBNP). The broad scope of the Program can be seen in the involvement of the following regionally based Grant Partners: Los Angeles County (as prime grantee); Association of Bay Area Governments (ABAG), consisting of: StopWaste.org for Alameda County, Regional Climate Protection Authority (RCPA) for Sonoma County, SF Environment for the City and County of San Francisco, and City of San Jose; California Center for Sustainable Energy (CCSE) for the San Diego region; Sacramento Municipal Utilities District (SMUD). Within these jurisdictions, nine different types of pilots were tested with the common goal of identifying, informing, and educating the people most likely to undertake energy upgrades (both homeowners and contractors), and to provide them with incentives and resources to facilitate the process. Despite its limited duration, Retrofit California undoubtedly succeeded in increasing awareness and education among home and property owners, as well as contractors, realtors, and community leaders. However, program results indicate that a longer timeframe will be needed to transform the market and establish energy retrofits as the new paradigm. Innovations such as Flex Path, which came about because of barriers encountered during the Program, have already shown promise and are enabling increased participation. Together, the pilots represent an unprecedented effort to identify and address market barriers to energy efficiency upgrades and to provide lessons learned to shape future program planning and implementation. The statistics reflects the scope of the marketing and outreach campaigns, which tested a variety of approaches to increase understanding of the benefits of energy upgrades to drive participation in the Program. More traditional methods such as TV and radio advertisements were complimented by innovative community based social marketing campaigns that sought to leverage the trusted status of neighborhood organizations and leaders in order to motivate their constituents to undertake retrofits. The remainder of this report provides an overview of Retrofit California including brief summaries of the pilots’ main components and highlights, followed by the major findings or takeaway lessons from the approaches that were tested. Eleven of the pilots will be continued, with modifications, under the ratepayer-funded Regional Energy Networks. Involvement in the RENS by many of the Retrofit California partners will ensure that early lessons learned are carried forward to guide future programs for energy upgrades in California.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2020

A parametric SPICE model for the simulation of spark gap switches

The use of SPICE-based software for the simulation of pulsed power systems—even large complex systems—has become commonplace in the pulsed power community. This is in contrast to earlier work in the field that relied on specially developed simulation codes such as Sandia’s Screamer or the Navy Research Lab’s Bertha, which natively incorporated models for common pulsed power components such as spark gap switches. Unlike these programs, SPICE programs provide a simple and familiar user interface and wide availability. However, SPICE programs do not include realistic models for key pulsed power circuit devices—including the spark gap switch. While simple switch models do exist in SPICE programs, these can only crudely approximate the behavior of a spark gap. This effort focuses on developing an SPICE circuit model for a gas-filled spark gap switch that is physically realistic while being simple enough to permit simulations to run in reasonable times on typical personal computers. Detailed information is provided for implementation in two common versions of SPICE: LTspice and Orcad PSPICE. Adaptation to other SPICE programs is possible with minimal modification. The model is intended as a design tool that uses physical parameters as inputs to connect it directly to the development of useable pulsed power systems. Data collected from the operation of a high-pressure pulsed-charged switch and a complete 12-stage Marx generator have been used to demonstrate the implementation and accuracy of the model over a wide range of parameters.

Pouncey, J. Cameron (ORCID:0000000153500816)↗
DOE OSTI2013

Microgrid Reliability Modeling and Battery Scheduling Using Stochastic Linear Programming

This paper describes the introduction of stochastic linear programming into Operations DER-CAM, a tool used to obtain optimal operating schedules for a given microgrid under local economic and environmental conditions. This application follows previous work on optimal scheduling of a lithium-iron-phosphate battery given the output uncertainty of a 1 MW molten carbonate fuel cell. Both are in the Santa Rita Jail microgrid, located in Dublin, California. This fuel cell has proven unreliable, partially justifying the consideration of storage options. Several stochastic DER-CAM runs are executed to compare different scenarios to values obtained by a deterministic approach. Results indicate that using a stochastic approach provides a conservative yet more lucrative battery schedule. Lower expected energy bills result, given fuel cell outages, in potential savings exceeding 6percent.

25 ENERGY STORAGE↗
DOE OSTI2012

A Variable Grid FDM Technique for Treating Solid-Liquid and Solid-Air Boundaries in Wave Propagation Modeling of Elastic Waves. Task 2, Computer Program

In Task1 we explained the layout of the staggered grid adopted in the UL0_2.4 a finite difference computer program developed by Pitarka (1996,1999). The objective of the second task is to modify the UL0_2.4 program in order to extend its application to computing elastic wave propagation in heterogeneous structures with irregular surface topography and solid-liquid boundaries. The new program UL0_2.4W preserves the structure and variable-grid finite-difference technique used in the original computer program. The list of computer programs for running the FD code, and programs for post processing the output data is given in the Appendix.

58 GEOSCIENCES↗
DOE OSTI2014

Algorithms for Mathematical Programming with Emphasis on Bi-level Models (Final Scientific/Technical Report)

The research supported by this grant was focused primarily on first-order methods for solving large scale and structured convex optimization problems and convex relaxations of nonconvex problems. These include optimal gradient methods, operator and variable splitting methods, alternating direction augmented Lagrangian methods, and block coordinate descent methods.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Completion of Transport Property Measurements on Multiple Actinide Fluoride Mixtures

One of the missions of the US Department of Energy’s Office of Nuclear Energy (DOE-NE) Molten Salt Reactor (MSR) Campaign under the Advanced Reactor Technology program has been to experimentally measure thermophysical properties of MSR-relevent salt systems, with the intent of supporting the development of the Molten Salt Thermal Properties Database (MSTDB). This database is jointly funded by the DOE-NE Nuclear Energy Advanced Modeling and Simulation Program and the MSR Campaign. Multiple DOE national laboratories, including Oak Ridge National Laboratory (ORNL), have been conducting measurements of thermophysical properties to support MSTDB development and provide MSR developers with access to new data that has been measured using modern methodologies and more advanced sample characterization techniques. These data may either fill gaps in the database or provide updated higher quality data to replace legacy data. Researchers at ORNL have recognized significant gaps in the transport property data of actinide-bearing fluoride salt systems of MSR industry interest. Moreover, for the data present in MSTDB in this category, the uncertainty margins are generally high, leading to questionability in our current understanding of the thermophysical characterization of actinide fluoride mixtures. As such, the focus of this study has been to generate new transport property data of actinide fluoride mixtures that are of immediate interest to MSR developers. Specifically, the mixtures NaF-UF 4 (78 - 22 mol%) and NaF-KF-UF 4 (57-16.04-26.91 mol%) have been studied—NaF-UF 4 for thermal conductivity and viscosity and NaF-KF-UF 4 for viscosity. Thermal conductivity measurements have been conducted with a variable gap apparatus, whereas viscosity has been measured with a rolling ball viscometer. Methodological and calibration details are provided for both measurement processes, along with measurement system updates that have enabled easier manufacturing of components and fewer challenges associated with conducting the measurements themselves. The resultant data collected for NaF-UF 4 (78–22 mol%) and NaF-KF-UF 4 (57-16.04-26.91 mol%) have been compared with relevant mixture data within the thermophysical arm of the MSTDB (MSTDB-TP).

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2014

The North American Carbon Program Multi-scale Synthesis and Terrestrial Model Intercomparison Project – Part 2: Environmental driver data

Ecosystems are important and dynamic components of the global carbon cycle, and terrestrial biospheric models (TBMs) are crucial tools in further understanding of how terrestrial carbon is stored and exchanged with the atmosphere across a variety of spatial and temporal scales. Improving TBM skills, and quantifying and reducing their estimation uncertainties, pose significant challenges. The Multi-scale Synthesis and Terrestrial Model Intercomparison Project (MsTMIP) is a formal multi-scale and multi-model intercomparison effort set up to tackle these challenges. The MsTMIP protocol prescribes standardized environmental driver data that are shared among model teams to facilitate model model and model observation comparisons. In this article, we describe the global and North American environmental driver data sets prepared for the MsTMIP activity to both support their use in MsTMIP and make these data, along with the processes used in selecting/processing these data, accessible to a broader audience. Based on project needs and lessons learned from past model intercomparison activities, we compiled climate, atmospheric CO 2 concentrations, nitrogen deposition, land use and land cover change (LULCC), C3 / C4 grasses fractions, major crops, phenology and soil data into a standard format for global (0.5⁰ x 0.5⁰ resolution) and regional (North American: 0.25⁰ x 0.25⁰ resolution) simulations. In order to meet the needs of MsTMIP, improvements were made to several of the original environmental data sets, by improving the quality, and/or changing their spatial and temporal coverage, and resolution. The resulting standardized model driver data sets are being used by over 20 different models participating in MsTMIP. Lastly, the data are archived at the Oak Ridge National Laboratory Distributed Active Archive Center (ORNL DAAC, http://daac.ornl.gov) to provide long-term data management and distribution.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

LLM Benchmarking with LLaMA2: Evaluating Code Development Performance Across Multiple Programming Languages

The rapid evolution of large language models (LLMs) has opened new possibilities for automating various tasks in software development. This paper evaluates the capabilities of the LLaMA 2-70B model in automating these tasks for scientific applications written in commonly used programming languages. Using representative test problems, we assess the model's capacity to generate code, documentation, and unit tests, as well as its ability to translate existing code between commonly used programming languages. Our comprehensive analysis evaluates the compilation, runtime behavior, and correctness of the generated and translated code. Additionally, we assess the quality of automatically generated code, documentation, and unit tests. Here, our results indicate that while LLaMA 2-70B frequently generates syntactically correct and functional code for simpler numerical tasks, it encounters substantial difficulties with more complex, parallelized, or distributed computations, requiring considerable manual corrections. We identify key limitations and suggest areas for future improvements to better leverage AI-driven automation in scientific computing workflows.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Evaluation of Mechanistic and Empirical Models against Existing FFRD and LOCA Experimental Databases

The desire of the nuclear industry to improve the economics of existing nuclear power plants has necessitated research into the potential of a phenomenon known as fuel fragmentation, relocation, and dispersal (FFRD). This phenomenon is possible during a loss-of-coolant accident (LOCA) at relatively high burnup. The Nuclear Energy Advanced Modeling and Simulation program has been developing simulation capabilities for FFRD and LOCA in the BISON fuel performance code for multiple years. This year, the effort has been focused on evaluating new lower length scale informed pulverization thresholds as well as updating and adding new empirical models for various phenomena. Models added or updated this year include a preliminary transient fission gas release model, new high-temperature Zircaloy creep models, a Zircaloy rupture opening area model, and a temperature-dependent emissivity during radiation from the fuel rod to the surrounding atmosphere. The models are verified through implementation tests to demonstrate code correctness after addition to BISON. The models are then assessed against a subset of the existing BISON validation suite for LOCA and FFRD cases. Two new cases, Studsvik Rods 192 and 193, have been added. The results indicate that the inclusion of a bubble pressure evolution model in the bubbles in the high-burnup structure has the largest impact compared to the 3D fracture criterion on reducing the calculated amount of pulverized fuel.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2015

Brickworx builds recurrent RNA and DNA structural motifs into medium- and low-resolution electron-density maps

A computer program that builds crystal structure models of nucleic acid molecules is presented. Brickworx is a computer program that builds crystal structure models of nucleic acid molecules using recurrent motifs including double-stranded helices. In a first step, the program searches for electron-density peaks that may correspond to phosphate groups; it may also take into account phosphate-group positions provided by the user. Subsequently, comparing the three-dimensional patterns of the P atoms with a database of nucleic acid fragments, it finds the matching positions of the double-stranded helical motifs (A-RNA or B-DNA) in the unit cell. If the target structure is RNA, the helical fragments are further extended with recurrent RNA motifs from a fragment library that contains single-stranded segments. Finally, the matched motifs are merged and refined in real space to find the most likely conformations, including a fit of the sequence to the electron-density map. The Brickworx program is available for download and as a web server at http://iimcb.genesilico.pl/brickworx.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Coding a Weather Model: DOE-FIU Science & Technology Workforce Development Program.

DOE Fellow, Andres Cremisini, completed a 10-week internship with Sandia National Laboratories (SNL) in Albuquerque, New Mexico. Under the management of Kristopher Klingler and the mentorship of Jon Bradley, he was tasked with conceiving and coding a realistic weather model for use in physical security applications. The objective was to make a weather model that could use real data to accurately predict wind and precipitation conditions at any location of interest on the globe at any user-determined time. The intern received guidance on software design, the C++ programming language and clear communication of project goals and ongoing progress. In addition, Mr. Cremisini was given license to structure the program however he best saw fit, an experience that will benefit ongoing research endeavors.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2013

Completion Report for Model Evaluation Well ER-5-5: Corrective Action Unit 98: Frenchman Flat

Model Evaluation Well ER-5-5 was drilled for the U.S. Department of Energy, National Nuclear Security Administration Nevada Site Office in support of Nevada Environmental Management Operations at the Nevada National Security Site (formerly known as the Nevada Test Site). The well was drilled in July and August 2012 as part of a model evaluation well program in the Frenchman Flat area of Nye County, Nevada. The primary purpose of the well was to provide detailed geologic, hydrogeologic, chemical, and radiological data that can be used to test and build confidence in the applicability of the Frenchman Flat Corrective Action Unit flow and transport models for their intended purpose. In particular, this well was designed to obtain data to evaluate the uncertainty in model forecasts of contaminant migration from the upgradient underground nuclear test MILK SHAKE, conducted in Emplacement Hole U-5k in 1968, which were considered to be uncertain due to the unknown extent of a basalt lava-flow aquifer present in this area. Well ER-5-5 is expected to provide information to refine the Phase II Frenchman Flat hydrostratigraphic framework model, if necessary, as well as to support future groundwater flow and transport modeling. The 31.1-centimeter (cm) diameter hole was drilled to a total depth of 331.3 meters (m). The completion string, set at the depth of 317.2 m, consists of 16.8-cm stainless-steel casing hanging from 19.4-cm carbon-steel casing. The 16.8-cm stainless-steel casing has one slotted interval open to the basalt lava-flow aquifer and limited intervals of the overlying and underlying alluvial aquifer. A piezometer string was also installed in the annulus between the completion string and the borehole wall. The piezometer is composed of 7.3-cm stainless-steel tubing suspended from 6.0-cm carbon-steel tubing. The piezometer string was landed at 319.2 m, to monitor the basalt lava-flow aquifer. Data collected during and shortly after hole construction include composite drill cuttings samples collected every 3.0 m, various geophysical logs, preliminary water quality measurements, and water-level measurements. The well penetrated 331.3 m of Quaternary–Tertiary alluvium, including an intercalated layer of saturated basalt lava rubble. No well development or hydrologic testing was conducted in this well immediately after completion; however, a preliminary water level was measured in the piezometer string at the depth of 283.4 m on September 25, 2012. No tritium above the minimum detection limit of the field instruments was detected in this hole. Future well development, sampling, and hydrologic testing planned for this well will provide more accurate hydrologic information for this site. The stratigraphy, general lithology, and water level were as expected, though the expected basalt lava-flow aquifer is basalt rubble and not the dense, fractured lava as modeled. The lack of tritium transport is likely due to the difference in hydraulic properties of the basalt lava-flow rubble encountered in the well, compared to those of the fractured aquifer used in the flow and transport models.

58 GEOSCIENCES↗
DOE OSTI2014

Small Town Energy Program (STEP) (Final Report revised)

University Park, Maryland (“UP”) is a small town of 2,540 residents, 919 homes, 2 churches, 1 school, 1 town hall, and 1 breakthrough community energy efficiency initiative: the Small Town Energy Program (“STEP”). STEP was developed with a mission to “create a model community energy transformation program that serves as a roadmap for other small towns across the U.S.” STEP first launched in January 2011 in UP and expanded in July 2012 to the neighboring communities of Hyattsville, Riverdale Park, and College Heights Estates, MD. STEP, which concluded in July 2013, was generously supported by a grant from the U.S. Department of Energy (DOE). The STEP model was designed for replication in other resource-constrained small towns similar to University Park - a sector largely neglected to date in federal and state energy efficiency programs. STEP provided a full suite of activities for replication, including: energy audits and retrofits for residential buildings, financial incentives, a community-based social marketing backbone and local community delivery partners. STEP also included the highly innovative use of an “Energy Coach” who worked one-on-one with clients throughout the program. Please see www.smalltownenergy.org for more information. In less than three years, STEP achieved the following results in University Park: • 30% of community households participated voluntarily in STEP; • 25% of homes received a Home Performance with ENERGY STAR assessment; • 16% of households made energy efficiency improvements to their home; • 64% of households proceeded with an upgrade after their assessment; • 9 Full Time Equivalent jobs were created or retained, and 39 contractors worked on STEP over the course of the project. Estimated Energy Savings - Program Totals kWh Electricity 204,407 Therms Natural Gas 24,800 Gallons of Oil 2,581 Total Estimated MMBTU Saved (Source Energy) 5,474 Total Estimated Annual Energy Cost Savings $\$61,343$ STEP clients who had a home energy upgrade invested on average $\$4,500$, resulting in a 13% reduction in annual energy use and utility bill savings of $325. Rebates and incentives covered 40%-50% of retrofit cost, resulting in an average simple payback of about 7 years. STEP has created a handbook in which are assembled all the key elements that went into the design and delivery of STEP. The target audiences for the handbook include interested citizens, elected officials and municipal staff who want to establish and run their own efficiency program within a small community or neighborhood, using elements, materials and lessons from STEP.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗