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DOE OSTI2022

Integrated Disposal Facility FY2011 Glass Testing Summary Report [Erratum]

Pacific Northwest National Laboratory was contracted by Washington River Protection Solutions, LLC to provide the technical basis for estimating radionuclide release from the engineered portion of the disposal facility (e.g., source term). Vitrifying the low-activity waste at Hanford is expected to generate over 1.6 x 10 5 m 3 of glass (Certa and Wells 2010). The volume of immobilized low-activity waste (ILAW) at Hanford is the largest in the DOE complex and is one of the largest inventories (approximately 8.9 x 10 14 Bq total activity) of long-lived radionuclides, principally 99 Tc (t 1/2 = 2.1 x 10 5 ), planned for disposal in a low-level waste (LLW) facility. Before the ILAW can be disposed, DOE must conduct a performance assessment (PA) for the Integrated Disposal Facility (IDF) that describes the long-term impacts of the disposal facility on public health and environmental resources. As part of the ILAW glass testing program PNNL is implementing a strategy, consisting of experimentation and modeling, in order to provide the technical basis for estimating radionuclide release from the glass waste form in support of future IDF PAs. The purpose of this report is to summarize the progress made in fiscal year (FY) 2011 toward implementing the strategy with the goal of developing an understanding of the long-term corrosion behavior of low-activity waste glasses.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2019

A multiscale approach to modeling carbon cycling within a high-elevation watershed (Final Report)

This report is to summarize the technical work completed during the project entitled "A Multiscale Approach to Modeling Carbon and Nitrogen Cycling within a High Elevation Watershed" (Award: DE-SC0014556). The report covers work completed between 08/01/2015 and 07/31/2018. The overarching objective of the work was to conduct a multi-scale reactive transport investigation of C and N in a high-elevation catchment in Colorado for the purposes of evaluating modeling approaches for describing net fluxes of C and N and their relationship to measurable hydrologic parameters. To accomplish this objective, we developed two microcatchment observatories where we have characterized the inventories of carbon and nitrogen and the fluxes of carbon into and out of the soil zone in tandem with environmental parameters, including soil moisture and temperature. We further evaluated watershed-scale carbon fluxes using measured concentration-discharge observations. To characterize the inventories of carbon and nitrogen, we developed a new approach for molecular characterization of soil organic carbon functional group abundance (SOC-fga) and applied this approach to bulk soil and density fractions from 4 profiles across the catchments. The speciation data was paired with radiocarbon and NMR measurements. To characterize fluxes, soil gas concentrations and carbon dioxide flux measurements were made throughout three growing seasons (2016, 2017, 2018) and combined with ground-based and remote sensing estimates of plant phenology. Paired laboratory studies investigated the response of microbial respiration to changing soil moisture as a function of soil depth and landscape position. Two modeling approaches have been developed. The first approach uses a diffusion-reaction approach to calculate the depth profile of carbon dioxide production rates based on measured profiles and surface efflux rates. The second modeling approach, a dormancy-enabled microbial model describes the microbial response to soil moisture by accounting for two distinct microbial strategists.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

Modeling of Glycolate Destruction in the Recycle Collection Tank

The Savannah River Site’s DWPF is being upgraded with the introduction of the NG flowsheet. Glycolic acid has been shown to be a superior alternative to formic acid for sludge processing. The new flowsheet improves or maintains necessary parameters such as 1) reduction of mercury, 2) adjustment of feed rheology, 3) pH stability, and 4) adjustment of melter oxidation/reduction potential. Further, the use of glycolic acid virtually eliminates the potential for catalytic hydrogen generation in DWPF processing DWPF process condensates are collected and returned to the Savannah River Site (SRS) CSTF. The RCT collects off-gas condensate during chemical processing, vitrification, and other unit operations performed in DWPF and is the singular return vessel delivering recycle effluent back to CSTF. Each batch of recycle will have a small amount of glycolate from chemical processing and melter off-gas condensates. To avoid potential flammability issues due to thermolysis of glycolate in the CSTF, Savannah River National Laboratory (SRNL) provided to Savannah River Remediation (SRR) at their request a Task Technical and Quality Assurance Plan (TTQAP) to quantify and mitigate glycolate returns via DWPF’s recycle stream. The request included testing of a process to oxidize glycolate and other organic species that are responsible for hydrogen generation from thermolysis. Following that work SRR provided a Task Technical Request (TTR) that requested process modeling. In 2021 a TTQAP was issued to cover the modeling work. Modeling draws data from laboratory scale studies using chemical simulants and radioactive waste samples. Chemical kinetic modeling was performed to evaluate the feasibility of using sodium permanganate to destroy glycolate in the RCT. The results from the laboratory studies were summarized in a series of reports. Reference 9 is a report of lab scale processing of actual DWPF Slurry Mix Evaporate Condensate Tank (SMECT) and Offgas Condensate Tank (OGCT) samples in the SRNL Shielded Cells. Tests at caustic conditions demonstrated sodium permanganate was effective in converting glycolate to oxalate, and permanganate (Mn 7+ ) is reduced to manganate (Mn 6+ ) with no significant formation of carbon dioxide or carbonate. Equation (1) was found to best describe the observed reaction of glycolate with permanganate under nominal (60 to 145 mg/L in RCT) glycolate entrainment conditions.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2025

ComStock Measure Scenario Documentation: Chiller Replacement

Building on a 3-year effort to calibrate and validate the U.S. Department of Energy's ResStock (TM) and ComStock (TM) models, this work produces national datasets that empower analysts working for federal, state, utility, city, and manufacturer stakeholders to answer a broad range of questions regarding their commercial building stock. ComStock is a highly granular, bottom-up model that uses multiple data sources, statistical sampling methods, and advanced building energy simulations to estimate the annual energy consumption (at a subhourly resolution) of the commercial building stock across the United States. The baseline model intends to represent the U.S. commercial building stock as it existed in 2018. The methodology and results of the baseline model are discussed in the final technical report of the End-Use Load Profiles project. The goal of this work is to develop energy efficiency and demand flexibility end-use load shapes that cover high-impact, market-ready (or nearly market-ready) measures. "Measures" refers to various "what-if" scenarios that can be applied to buildings. An end-use savings shape is the difference in energy consumption between a baseline building (or collection of buildings) and a building with an energy efficiency or demand flexibility measure applied. It results in a time-series profile broken down by end use and fuel (electricity or on-site gas, propane, or fuel oil use) at each time step, as well as annual aggregations. This report describes the modeling methodology for a single end-use savings shape measure - chiller replacement - and briefly introduces key results. The full public dataset can be accessed on the ComStock (TM) data lake or via the Data Viewer at comstock.nrel.gov. The public data set enables users to create custom aggregations of results for their use case (e.g., filter to a specific county).

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2019

Histologic Analysis with the Newly Designed Exoskeleton Seal{sup ®} Stent-Graft in the Porcine Abdominal Aorta

Purpose: To investigate the technical feasibility of a novel exoskeleton Seal{sup ®} stent-graft and analyze early histologic changes in the porcine abdominal aorta. Materials and Methods: Six pigs received an abdominal stent-graft (Group I), and six received an iliac branch stent-graft (Group II). Groups were subdivided as follows: Group Ia, which received three bifurcated main-body stent-grafts; Group Ib, which received three bifurcated main-body stent-grafts with both iliac graft-stents; Group IIa, which received three simple uni-iliac tapered stent-grafts; and Group IIb, which received three uni-iliac tapered tapered stent-grafts with right straight limb and left branched limb. Statistical analyses were performed with the Wilcoxon signed-rank test and mixed-model regression analysis. Results: The primary technical success rate (< 24 h) was 83% because of two acute thromboses in the lumen of the stented abdominal aorta immediately after stent-graft placement. At 4 weeks, late thrombosis occurred in two pigs. Higher mean neointimal hyperplasia areas (23.5% vs. 16.2%; P = .047), neointimal hyperplasia thicknesses (545.5 μm vs. 422.2 μm; P = .001), and degrees of collagen deposition (2.71 vs. 2.33; P = .002) were observed at the bare-metal stent-graft compared with the proximal exoskeleton portion of the stent-graft, with no significant differences between the patent and occluded groups or among the four types of stent-grafts. Conclusions: The exoskeleton stent-graft demonstrates 66% of patency rate during 1-month follow-up due to four cases of thromboses; however, the endothelialization on the junction of proximal graft showed no significant differences between the patent and occluded groups. Further studies should investigate long-term outcomes with prolonged neointimal hyperplasia.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

NASA NTRS1989

ECUT (Energy Conversion and Utilization Technologies) program: Biocatalysis project

The Annual Report presents the fiscal year (FY) 1988 research activities and accomplishments, for the Biocatalysis Project of the U.S. Department of Energy, Energy Conversion and Utilization Technologies (ECUT) Division. The ECUT Biocatalysis Project is managed by the Jet Propulsion Laboratory, California Institute of Technology. The Biocatalysis Project is a mission-oriented, applied research and exploratory development activity directed toward resolution of the major generic technical barriers that impede the development of biologically catalyzed commercial chemical production. The approach toward achieving project objectives involves an integrated participation of universities, industrial companies and government research laboratories. The Project's technical activities were organized into three work elements: (1) The Molecular Modeling and Applied Genetics work element includes research on modeling of biological systems, developing rigorous methods for the prediction of three-dimensional (tertiary) protein structure from the amino acid sequence (primary structure) for designing new biocatalysis, defining kinetic models of biocatalyst reactivity, and developing genetically engineered solutions to the generic technical barriers that preclude widespread application of biocatalysis. (2) The Bioprocess Engineering work element supports efforts in novel bioreactor concepts that are likely to lead to substantially higher levels of reactor productivity, product yields and lower separation energetics. Results of work within this work element will be used to establish the technical feasibility of critical bioprocess monitoring and control subsystems. (3) The Bioprocess Design and Assessment work element attempts to develop procedures (via user-friendly computer software) for assessing the energy-economics of biocatalyzed chemical production processes, and initiation of technology transfer for advanced bioprocesses.

Baresi, Larry↗

NASA NTRS2000

Parametric Cost Modeling of Space Missions Using the Develop New Projects (DMP) Implementation Process

This paper presents an overview of a parametric cost model that has been built at JPL to estimate costs of future, deep space, robotic science missions. Due to the recent dramatic changes in JPL business practices brought about by an internal reengineering effort known as develop new products (DNP), high-level historic cost data is no longer considered analogous to future missions. Therefore, the historic data is of little value in forecasting costs for projects developed using the DNP process. This has lead to the development of an approach for obtaining expert opinion and also for combining actual data with expert opinion to provide a cost database for future missions. In addition, the DNP cost model has a maximum of objective cost drivers which reduces the likelihood of model input error. Version 2 is now under development which expands the model capabilities, links it more tightly with key design technical parameters, and is grounded in more rigorous statistical techniques. The challenges faced in building this model will be discussed, as well as it's background, development approach, status, validation, and future plans.

Rosenberg, Leigh↗

DOE OSTI2025

Terra-Populus v0.1: A Python Library for LandScan High-Definition Population Analysis and Modeling

The terra-populus library is designed for use by the LandScan HD technical team, offering a streamlined set of tools for generating and updating LandScan HD datasets from foundational building-level data, referred to as 'molecules,' provided by the building-level attribution team. This document serves as the primary technical documentation for terra-populus. Version 0.1 of the library includes the core modeling components necessary for LandScan HD production. It enables the generation of the LandScan HD Baseline dataset as well as corresponding confidence measures for the occupancy rates used. Parameters have been included for incorporating damaged building indicators and changes in population, to faciliate the creation of rapid updates for LandScan HD. Future iterations of terra-populus will introduce tools for creating a confidence index, and quantifying and propagating uncertainty, facilitating the creation of probabilistic LandScan HD outputs. This report provides an overview of the tools available in the library and the corresponding code implementations. One of the key advancements implemented in terra-populus is a redefinition of the atomic modeling unit for LandScan HD. Traditionally, the LandScan HD vector analytical framework has generated population estimates at the building sub-component (molecule) level. However, terra-populus adopts a building-level modeling approach. This shift is an operational decision aimed at aligning LandScan HD outputs with confidence measures, which are computed and validated at the building level (confidence measures are not included in this version of terra-populus, aside from those associated with the occupancy rates). Additional advancements to the LandScan HD modeling, as implemented by terra-populus, include a minimum population value parameter and an auto assignment of building floor counts. The population minimum value was implemented to prevent buildings and subsequent LandScan HD pixels that contained small values that may not rasterize in production. An 'auto' value has been included as a method for dealing with buildings lacking floor count information, where it is the average floor count of all other buildings with a residential building use type tag. The logic behind this is to remain consistent with the current logic employed for dealing with building use type null instances, where a null use type is defaulted to residential since it is the most common building type. The auto logic is intended to apply the most common building floor count of the most common type of buildings. The tools provided in terra-populus represent a significant step forward in improving the efficiency, reproducibility, and transparency of the LandScan HD modeling process. As the library evolves, it will continue to serve as a foundational resource for high-resolution population modeling.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

DOE OSTI2024

Renewable Energy Potential Model: Priority Geothermal Leasing Areas ReEDs Results

This dataset contains the results of a study conducted by the National Renewable Energy Laboratory (NREL) to identify potential future priority geothermal leasing areas on Bureau of Land Management (BLM) and United States Forest Service (USFS) lands. The analysis uses the Regional Energy Deployment System (ReEDS) model to evaluate geothermal resource potential under different scenarios of resource depth and technology combinations through the year 2050. The study considers geothermal resource potential, natural resource conflicts, and transmission access to categorize areas into near, mid, and far deployment priorities. The dataset includes outputs from the ReEDS model, such as geothermal capacity, generation, system costs, and emissions under various economic and technical scenarios. Favorability site data with geographic coordinates and site-specific attributes (e.g., resource favorability, land type) are also provided. Supporting resources include a technical report detailing methodologies and assumptions, along with a link to the ReEDS model GitHub repository, which requires GAMS and Python software for execution.

15 GEOTHERMAL ENERGY↗

NASA NTRS2002

Transients in Pacific/North American Plate Boundary Deformation: Synthesis and Modeling of GPS and Borehole Strain Observations

This is the Final Technical Report on research conducted between 1 June 1997 and 14 September 2001 entitled "Transients in Pacific/North American plate boundary deformation: Synthesis and modeling of GPS and borehole strain observations." As the project title implies, our effort involved a geodetic study of strain transients, i.e., temporal variations in deformation rates, that occur within plate boundary zones and their relationship to earthquakes and plate motions. Important transients occur during and following large earthquakes, and there are also strain transients not apparently associated with earthquakes. A particularly intriguing class of transients, for which there is a modest but growing list of examples, are preseismic anomalies. Such earthquake precursors, if further documented and understood, would have obvious importance for earthquake hazard mitigation. Because the timescales for these diverse transients range over at least 6 orders of magnitude (minutes to years), no single geodetic technique is optimum. We therefore undertook a systematic synthesis of Global Positioning Satellite (GPS) and borehole strainmeter data in three areas in California where there are adequate numbers of both types of instruments (or their equivalent): the San Francisco Bay region (within the Bay Area Regional Deformation network), southern California (within the Southern California Integrated GPS Network), and Parkfield (where a two-color laser system provides a proxy for continuous GPS measurements). An integral component of our study was the elucidation of the physical mechanisms by which such transients occur and propagate. We therefore initiated the development of multiple forward models, using two independent approaches. In the first, we explored the response to specified earthquake slip in viscoelastic models that incorporated failure criteria and the geometry of major faults in California. In the second approach, we examined the dynamical response of a complex rheological medium to the application of a far-field stress imposed by plate motions. The forward models were used both to gain insight into the range of strain transients to be expected under different assumed mechanical conditions and to develop representations for strain fields that allow GPS, borehole, and other strain data to be combined in a self-consistent, yet well-determined, manner. The models also provided a basis for hypothesis testing, by which data from a strain transient well characterized by GPS and borehole observations were utilized to distinguish among competing candidates for the causative physical mechanism and the governing physical characteristics. During the three years of this project, continued to a fourth year through a no-cost extension of the grant, we published 14 papers and presented or co-authored 37 papers at national scientific meetings.

Solomon, Sean C.↗

DOE OSTI2021

High Performance PEFC Electrode Structures

Raytheon Technologies Research Center (RTRC) in collaboration with Ion Power Inc. and the University of Arkansas at Little Rock and the FC-PAD consortium executed a project that: (1) developed comprehensive models of oxygen and proton transport in cathode catalyst layers that provided new insights about losses associated with reducing platinum loading to 0.1 mg/cm 2 , (2) designed, fabricated, characterized, and tested cells featuring carbon-supported catalyst layers with low platinum loadings that met efficiency and power density targets set forth by the Hydrogen and Fuel Cells Technology Office, and (3) designed, fabricated, characterized, and tested novel catalyst structures. The modeling efforts produced eight scientific publications that shared new descriptions of oxygen and proton transport in catalyst layers with the broader technical community. The key physical insights from the models are expressed in straightforward algebraic expressions, facilitating easy adoption by other researchers. The models developed during the project explain why resistance to oxygen transport is inversely proportional to interfacial area of platinum – an observation that eluded quantitative explanation for a decade. The models quantitatively predict polarization when measured morphological parameters and transport properties are input. Membrane-electrode assemblies made during the project met stated goals for current at high voltage and power density at rated voltage for transportation fuel cells at the end of budget period 2. High performance was achieved by developing a diffusion layer with low resistance to oxygen transport and a PtCo/C cathode catalyst layer capable of supporting rapid proton and oxygen transport. The project was subsequently directed to curtail experimental work and focus on modeling during budget period 3. Ion Power Inc. developed new expertise in fabricating catalyst layers containing platinum-cobalt catalysts, and processing very thin membranes. The University of Arkansas at Little Rock developed novel nanocolumnar self-supported thin film electrocatalysts that can be grown on carbon supports using a simple high pressure sputter deposition method. The nanocolumnar microstructure provides adequate surface-to-volume ratio for efficient platinum utilization, and the conformal platinum shell with larger crystal grain sizes covering the carbon support surface may eliminate durability issues associated with catalyst dissolution, agglomeration, and carbon corrosion.

08 HYDROGEN↗

DOE OSTI2018

Generalizing Gillespie’s Direct Method to Enable Network-Free Simulations

Gillespie’s direct method for stochastic simulation of chemical kinetics is a staple of computational systems biology research. However, the algorithm requires explicit enumeration of all reactions and all chemical species that may arise in the system. In many cases, this is not feasible due to the combinatorial explosion of reactions and species in biological networks. Rule-based modeling frameworks provide a way to exactly represent networks containing such combinatorial complexity, and generalizations of Gillespie’s direct method have been developed as simulation engines for rule-based modeling languages. Here, we provide both a high-level description of the algorithms underlying the simulation engines, termed network-free simulation algorithms, and how they have been applied in systems biology research. We also define a generic rule-based modeling framework and describe a number of technical details required for adapting Gillespie’s direct method for network-free simulation. Lastly, we briefly discuss potential avenues for advancing network-free simulation and the role they continue to play in modeling dynamical systems in biology.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS1984

Spectrum orbit utilization program technical manual SOUP5 Version 3.8

The underlying engineering and mathematical models as well as the computational methods used by the SOUP5 analysis programs, which are part of the R2BCSAT-83 Broadcast Satellite Computational System, are described. Included are the algorithms used to calculate the technical parameters and references to the relevant technical literature. The system provides the following capabilities: requirements file maintenance, data base maintenance, elliptical satellite beam fitting to service areas, plan synthesis from specified requirements, plan analysis, and report generation/query. Each of these functions are briefly described.

Davidson, J.↗

DOE OSTI2022

A framework to implement human reliability analysis during early design stages of advanced reactors

Nuclear power plants require human actions throughout their lifecycle from design, construction, operation, and decommissioning. However, for advanced reactors (e.g., Generation IV), the reliance on human intervention in safety-related actions is expected to be reduced or completely replaced by automated actions. The Probabilistic Risk Assessment (PRA) Standard for Advanced Non-LWR Nuclear Power Plants requires that the impacts of all operator actions are captured and incorporated in the risk of the modeled plant. Moreover, the Modernization of Technical Requirements for Licensing Advanced Reactors requires human reliability analysis (HRA) to be included throughout all design and PRA development stages. However, due to the lack of details during the early design stages, HRA is often postponed until the design is mature enough. Conducting HRA in later design stages, though it may be adequate in capturing pre-, at-, and post-initiators comes short of informing the design itself in the iterative design lifecycle. Hence, this paper presents a framework to include HRA during the design's early stages, pre-conceptual or conceptual. The proposed framework provides a process for the removal of operator actions that do not contribute to the risk and the identification of all key operator actions that are critical to the safety of the design. The results of this framework are then used to inform the design of those safety-related operator actions to update the design further. Then, using information from the updated design, this framework can be reapplied to investigate the impact of the design update on human reliability. The PRA model of the X-energy's pre-conceptual Xe-100 high-temperature gas-cooled pebble-bed reactor (HTGR-PB) design is used to demonstrate the approach. In the pre-conceptual Xe-100 PRA model, also called Phase 0 PRA model, human actions were considered an integral part of analyzing the plant response to different initiating events. Hence, in this paper, all possible human actions in the Xe-100 PRA model are identified, analyzed, and removed to emulate a design relying only on the available automated control systems. The preliminary results of this assessment show how safe the Xe-100 design is even without crediting any human actions. The results also list necessary sequences in which operator actions are critical to the risk profile of the design.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2021

Towards developing multiscale-multiphysics models and their surrogates for digital twins of metal additive manufacturing

Artificial intelligence (AI) embedded within digital models of manufacturing processes can be used to improve process productivity and product quality significantly. The application of such advanced capabilities particularly to highly digitalized processes such as metal additive manufacturing (AM) is likely to make those processes commercially more attractive. AI capabilities will reside within Digital Twins (DTs) which are living virtual replicas of the physical processes. DTs will be empowered to operate autonomously in a diagnostic control capacity to supervise processes and can be interrogated by the practitioner to inform the optimal processing route for any given product. The utility of the information gained from the DTs would depend on the quality of the digital models and, more importantly, their faster-solving surrogates which dwell within DTs for consultation during rapid decision-making. In this article, we point out the exceptional value of DTs in AM and focus on the need to create high-fidelity multiscale-multiphysics models for AM processes to feed the AI capabilities. We identify technical hurdles for their development, including those arising from the multiscale and multiphysics characteristics of the models, the difficulties in linking models of the subprocesses across scales and physics, and the scarcity of experimental data. We discuss the need for creating surrogate models using machine learning approaches for real-time problem-solving. We further identify non-technical barriers, such as the need for standardization and difficulties in collaborating across different types of institutions. We offer potential solutions for all these challenges, after reflecting on and researching discussions held at an international symposium on the subject in 2019. Here, we argue that a collaborative approach can not only help accelerate their development compared with disparate efforts, but also enhance the quality of the models by allowing modular development and linkages that account for interactions between the various sub-processes in AM. A high-level roadmap is suggested for starting such a collaboration.

36 MATERIALS SCIENCE↗

DOE OSTI2023

End-Use Savings Shapes Measure Documentation: Variable Refrigerant Flow with Heat Recovery and Dedicated Outdoor Air System

Building on the successfully completed effort to calibrate and validate the U.S. Department of Energy's ResStock™ and ComStock™ models over the past 3 years, the objective of this work is to produce national data sets that empower analysts working for federal, state, utility, city, and manufacturer stakeholders to answer a broad range of analysis questions. The goal of this work is to develop energy efficiency, electrification, and demand flexibility end-use load shapes (electricity, gas, propane, or fuel oil) that cover a majority of the high-impact, market-ready (or nearly market-ready) measures. "Measures" refers to energy efficiency variables that can be applied to buildings during modeling. An end-use savings shape is the difference in energy consumption between a baseline building and a building with an energy efficiency, electrification, or demand flexibility measure applied. It results in a time-series profile that is broken down by end use and fuel (electricity or on-site gas, propane, or fuel oil use) at each time step. ComStock is a highly granular, bottom-up model that uses multiple data sources, statistical sampling methods, and advanced building energy simulations to estimate the annual subhourly energy consumption of the commercial building stock across the United States. The baseline model intends to represent the U.S. commercial building stock as it existed in 2018. The methodology and results of the baseline model are discussed in the final technical report of the End-Use Load Profiles project. This documentation focuses on a single heating, ventilation, and air-conditioning (HVAC) end-use savings shape measure - a variable refrigerant flow with heat recovery (VRF HR) heating and cooling system coupled with a dedicated outdoor air system (DOAS) for ventilation. This measure replaces existing multi-zone variable air volume (VAV) systems or single-zone rooftop units (RTU) with a VRF HR system coupled with a DOAS that includes an energy/heat recovery ventilator (E/HRV). The measure covers 53% of exisiting building stock's floor area and is not applicable to HVAC system types using district heating or cooling or buildings/spaces that include high-ventilation spaces such as kitchens where the amount of exhaust air is large. A DOAS with E/HRV is used to provide required outdoor ventilation air to spaces since ventilation air is generally not supplied by a VRF HR system. An exhaust air energy recovery ventilator (ERV ) with sensible and latent heat exchange is added to humid climate zones while a heat recovery ventilator (HRV ) with sensible only exchange is added to drier climate zones. The ERV is modeled as a fixed membrane plate counterflow heat exchanger, while the HRV is modeled as a sensible-only fixed aluminum plate counterflow heat exchanger. Both systems include a bypass (for temperature control and economizer lockout) and minimum exhaust temperature control for frost prevention.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2025

Scaling up the transcorrelated density matrix renormalization group

Explicitly correlated methods, such as the transcorrelated method which shifts a Jastrow or Gutzwiller correlator from the wave function to the Hamiltonian, are designed for high-accuracy calculations of electronic structures, but their application to larger systems has been hampered by the computational cost. We develop improved techniques for the transcorrelated density-matrix renormalization group (DMRG), in which the ground state of the transcorrelated Hamiltonian is represented as a matrix product state (MPS), and demonstrate large-scale calculations of the ground-state energy of the two-dimensional Fermi-Hubbard model. Our developments stem from three technical inventions: (i) constructing matrix product operators (MPOs) of transcorrelated Hamiltonians with low bond dimension and high sparsity, (ii) exploiting the entanglement structure of the ground states to increase the accuracy of the MPS representation, and (iii) optimizing the nonlinear parameter of the Gutzwiller correlator to mitigate the nonvariational nature of the transcorrelated method. Here, we examine systems of size up to 12×12 lattice sites, four times larger than previous transcorrelated DMRG studies, and demonstrate that transcorrelated DMRG yields significant improvements over standard nontranscorrelated DMRG for equivalent computational effort. Transcorrelated DMRG reduces the error of the ground-state energy by 2.4×–14×, with the smallest improvement seen for a small system at half filling and the largest improvement in a dilute closed-shell system.

Density matrix renormalization group↗

NASA NTRS2000

JANNAF 25th Airbreathing Propulsion Subcommittee, 37th Combustion Subcommittee and 1st Modeling and Simulation Subcommittee Joint Meeting

Volume I, the first of three volumes, is a compilation of 24 unclassified/unlimited-distribution technical papers presented at the Joint Army-Navy-NASA-Air Force (JANNAF) 25th Airbreathing Propulsion Subcommittee, 37th Combustion Subcommittee and 1st Modeling and Simulation Subcommittee (MSS) meeting held jointly with the 19th Propulsion Systems Hazards Subcommittee. The meeting was held 13-17 November 2000 at the Naval Postgraduate School and Hyatt Regency Hotel, Monterey, California. Topics covered include: a Keynote Address on Future Combat Systems, a review of the new JANNAF Modeling and Simulation Subcommittee, and technical papers on Hyper-X propulsion development and verification; GTX airbreathing launch vehicles; Hypersonic technology development, including program overviews, fuels for advanced propulsion, ramjet and scramjet research, hypersonic test medium effects; and RBCC engine design and performance, and PDE and UCAV advanced and combined cycle engine technologies.

Fry, Ronald S.↗