Limitations of the equivalent core model for understanding core-level spectroscopies
Differences when the ionized, blue, atom is represented with a core-hole or with a Z + 1 equivalent core are explored.
Bagus, Paul S.↗
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Core Model Proposal #: 374 Global Iron and Steel Trade
This core model proposal (CMP) enables GCAM to track the gross trade of regional iron and steel commodities. Following the logit-based Armington trade modeling framework, this CMP aims to improve the representation of physical output (Mt) flows in GCAM v6.0’s iron and steel sector. In addition, the core model proposal also updates the regional steel demand and improves the representation of iron and steel technologies (and their energy coefficients) across all GCAM regions.
32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
Core Model Proposal #373: Add Exogenous Shutdown Decider
This core model proposal adds an exogenous shutdown decider that can scale the output of a vintaged technology in years after its initial operating period. The output can be scaled above or below the technology vintage's original output. This proposal also includes code changes to disable the behavior of the s-curve shutdown decider and profit shutdown decider in calibration periods. The proposal does not include any changes to data to utilize the new exogenous shutdown decider (it only introduces the capability). It should be noted that the exogenous shutdown decider and s-curve shutdown decider serve similar functions and generally should not be used together; however, the exogenous shutdown decider and profit shutdown decider reflect different dynamics and can be used in combination.
97 MATHEMATICS AND COMPUTING↗
Core Model Proposal #368: Adding fugitive CO2 emissions from fossil resources
This Core Model Proposal adds fugitive CO2 emissions from coal, crude oil, and natural gas resources to the data system. It also includes an improved method to replace outlier emissions factors for fossil resources. Lastly, it makes some minor changes to the data system and Model Interface headers to fix some inconsistencies in how resource technologies are named in the XMLs.
core model proposal↗
Core Model Proposal #350: Detailed Natural Gas Trade
This core model proposal adds detail to GCAM's natural gas trade model by separating gas trade between Liquefied Natural Gas (LNG) and six regional gas pipeline networks. This entails creating new trade markets for global LNG and the six regional pipeline networks, and modifying the regional natural gas sector in each region to reflect the competition between LNG and pipelines within imported natural gas, and between different pipeline networks. The nesting subsector capability (CMP #299 Infinite Subsector Nesting) was used to represent this additional level of competition on the consumption side.
03 NATURAL GAS↗
Core Model Proposal #359: Hydrogen and Transportation Technology Update
This core model proposal updates modeling structures, key technology assumptions, and data sources for a detailed representation of hydrogen in GCAM’s energy system, including production, transmission and distribution, and consumption in hydrogen end-use sectors (buildings, transportation, industry).
08 HYDROGEN↗
Core Model Proposal #391: GCAM 7.0 Bugfixes
This document is a core model proposal for bugfix developments in GCAM 7.0 prior to the GCAM 7.1 release. It covers bugfixes related to energy, land, and emissions.
97 MATHEMATICS AND COMPUTING↗
Core Model Proposal 382: Representing agricultural and food storage
Purpose: This Core Model Proposal develops data and methods to represent agricultural storage and the inter-period stockholding behavior for agricultural and food products in global economic and multisector dynamic modeling. In particular, the proposal aims to (1) restructure and rebalance the supply-utilization accounts to separate stock variations, opening stock, closing stock, and loss associated with stockholding behavior, (2) incorporate agricultural stockholding behavior as a technology of regional consumers who allocate regional supply to current consumption or future consumption (storage carried over to the next period), and (3) explore the sensitivity of the key factors introduced that determine stockholder’s responses.
99 GENERAL AND MISCELLANEOUS↗
Core Modeling & Decision Support Capabilities: FASTSim, RouteE, T3CO & OpenPATH
These are the slides on NREL's Core Modeling and Decision Support Capabilities project for presentation at the 2023 Annual Merit Review for the U.S. Department of Energy, Vehicle Technologies Office. The project is funded by the Energy-Efficient Mobility Systems program to support four core tools: the Future Automotive Systems Technology Simulator (FASTSim), the Route Energy Prediction Model (RouteE), the Transportation Technology Total Cost of Ownership (T3CO) tool, and the Open Platform for Agile Trip Heuristics (OpenPATH).
ADVANCED PROPULSION SYSTEMS↗
Core Model Proposal #377: Breaking out food processing sector in GCAM
Purpose: This Core Model Proposal (CMP) expands the representation of detailed industry (CMP-326) in GCAM by separating the food processing sector from the aggregate “other industry sector”. Historical energy use is calibrated to IEA data for food processing, with some infilling for regions with limited IEA data. Food processing is linked to the GCAM food demand module, setting the energy demand for food processing in future periods based on food demand. While the direct price feedback is currently muted and the linkage is represented at the aggregated regional level, this CMP establishes the groundwork for a more detailed connection between the agrifood sectors and energy sectors in future work.
32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
Core Model Proposal 401: Ukraine as an independent region in GCAM
The goal of this core model proposal (CMP) is to break out Ukraine from the Europe_Eastern region. This work aims to establish Ukraine as an independent region in the GCAM core (region 14) while moving Belarus and Moldova to region 15 (Europe_Non_EU). We have: 1) Updated several mappings to recode region 14 (formerly Europe_Eastern) as Ukraine and moved Belarus and Moldova to region 15 (Europe_Non_EU); 2) Updated several assumptions in the raw data files which provide information by region to reframe Ukraine as the 14th region, including coefficients, base year values, share weight interpolation values and rules, pipeline networks for gas trade, elasticities, shares, etc. 3) Changed documentation and in-code comments at several places referring to fixed 32 regions in GCAM to indicate that GCAM can have any number of regions; 4) Updated code base in gcamdata to dynamically process data for Ukraine given special cases.
Global Change Analysis Model (GCAM)↗
Core Model Proposal #410: Updates to Socioeconomic and Macroeconomic Data, Processing Structure, and Visualization
This Core Model Proposal (CMP) comprehensively restructures and updates the macroeconomic and socioeconomic modules in gcamdata. It includes visualizations of key data inputs, accounting identities, and data flows in the context of GCAM-Macro-KLEM. Major improvements include: (1) updating the Penn World Table (PWT) to version 10 and incorporating a new source, the Global Macro Database (GMD); (2) updating the SSP socioeconomics database from version 3.0.1 to 3.2; (3) introducing SSP-specific differentiation of employment and labor force data; (4) improving data integration between national accounts (from PWT, GMD, and GTAP) and GDP/population data from external sources; and (5) general data cleaning and structural refinements. We document the data sources and key assumptions used throughout the processing. These updates establish the foundation for the forthcoming KLEAM version of GCAM-macro.
97 MATHEMATICS AND COMPUTING↗
Transition Core Modeling for Extended Enrichment & Accident-Tolerant Fuels Using Polaris/PARCS
Commercial light water reactor (LWR) operators and fuel vendors are currently interested in increasing the low-enriched uranium (LEU) fuel enrichments from the current limit of 5.0 $^w/_o$ $^{235}U$ up to 10 $^ w/_o$ $^{235}U$ (referred to as "LEU+") in their current fleets; they are also interested in using accident-tolerant fuel (ATF) with both LEU and LEU+ fuel. This report aims to identify modeling challenges and accuracy concerns in transition core analysis using the SCALE Polaris lattice physics code and U.S. Nuclear Regulatory Commission core simulator PARCS. At the time this study was started, no publicly available LEU+ core designs existed for boiling water reactor (BWR) or pressurized water reactor (PWR) systems. Therefore, fuel lattices were shuffled within a multi-assembly model to mimic neutronically challenging lattice combinations seen in transition cores, such as a fresh LEU+ lattice next to depleted LEU lattices. In addition to multi-assembly models, whole-core BWR transition core calculations were performed for ATF and LEU+ fuel using an existing Hatch-1 Cycle 3 core model. A whole-core BWR model was chosen due to the more heterogeneous core designs compared to those for a PWR core. Since the original core is an old checkerboard core design and no core or fuel design optimization was performed for the modeled fuel types, these core calculations were intended only to provide: (1) Comparisons of core characteristics of interest, such as the pin power distributions and peaking factors, Doppler temperature coefficients (DTCs), and control blade worths (CBWs) under challenging core designs, (2) Identification of reactor physics challenges in modeling LEU+ and ATF cores, and (3) A stress test for the Polaris/PARCS two-step modeling approach, including characterization of the relative accuracy for predicting characteristics of interest such as pin power distributions.
11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
Core Model Proposal #386: 2023 Hydrogen Update
This proposal includes several updates to the hydrogen system and transportation technologies that were performed between June 2022 and June 2023: hydrogen combustion turbines for backup electricity; updated medium and heavy-duty truck costs; charging infrastructure costs for BEV LDVs; nuclear-hydrogen production update; revision to industrial energy use's hydrogen cogeneration technology; hydrogen emissions and fugitive emissions. It is a follow-up to Core Model Proposal 359.
08 HYDROGEN↗
Core Model Proposal #399: Updating the SSP Database (v3.0) (Population, GDP, and Labor Force) and Labor Productivity (KLEM)
This Core Model Proposal (CMP) updates the Shared Socioeconomic Pathway (SSP) database to a recent version (v3.0.1; released in 2024) within GCAM. Currently, GCAM relies on socioeconomic drivers, including population, GDP, and labor force projections, from the original SSP database version released in 2013. These projections, provided by independent socioeconomic dynamic models (e.g., multi-dimensional demographic models and macroeconomic models of convergence growth), may need regular updates when (1) near-term observations become available and (2) there are updates and advancements in the socioeconomic modeling. Timely updates of socioeconomic drivers in global economic equilibrium and multisector dynamic modeling will ensure (1) alignment of historical years and near-term projections with observations, enhancing base year calibrations, including calibration parameters and labor productivity, and (2) improvement of long-term projections with updated socioeconomic drivers, which set the scale of the economy. This CMP updates the SSP data (from v2013 to v2024) and also fixes/reconciles historical GDP data sources in GCAM. We investigate the impact of these updates on GCAM projections.
97 MATHEMATICS AND COMPUTING↗
DFT Mechanism Studies: Biomimetic 1,4-NADH Chemoselective, Co-factor Regeneration with [Cp*Rh(bpy)H] + , in Tandem with the Biocatalysis Pathways of a Core Model of the (HLADH)-Zn(II) Mediated Enzyme, in the Enantioselective Reduction of Achiral Ketones to Chiral S-Alcohols
In this study, Quantum Chemical (QC) calculations, utilizing Density Functional Theory (DFT), were performed to investigate the mechanistic aspects of the chemoselective catalyzed reaction of [Cp*Rh(bpy)H] + with the biomimetic NAD + analogues, N-benzylnicotinamide triflate, 1, and β-nicotinamide ribose-5'-methyl phosphate, 2, in the conversion to their 1,4-NADH analogues, 1,4-dihydro-N-benzylnicotinamide, 4, and β-1,4-dihydronicotinamide-5'-ribose methyl phosphate, 5. This reaction was in tandem with the 1,4-NADH dependent HLADH-Zn(II)- catalyzed reduction of achiral ketones to chiral S-alcohols. The [Cp*Rh(bpy)H] + complex, and not its equilibrium tautomer, [η 4 -Cp*HRh(bpy)] + , was found to control the hydride transfer during the biomimetic NAD + /1,4-NADH conversion, through the non-covalent interactions of the biomimetic co-factors with [Cp*Rh(bpy)H] + . The thermodynamics and kinetics for the chiral reduction of the Zn(II) bound ketones, 2-pentanone and 4-phenyl-2-butanone, with co-factor, 4, catalyzed by Zn(SCH 3 ) 2 (Imidazole), a core model of the Zn(II)-based catalytic center of HLADH, was also investigated by the evaluation of two possible reaction pathways: (1) formation of a ZnH from the C4-H hydride transfer of co-factor, 4, followed by reaction of the postulated ZnH with the bound 2-pentanone or 4-phenyl-2-butanone substrate, and (2), the direct C4-H transfer to the bound achiral ketone substrates, to provide the dominant chiral alcohols, S-2-pentanol or S-4-phenyl-2-butanol. The latter pathway was found most viable, and DFT calculations also revealed an essential η 2 -coordination of the 5,6 double bond of co-factor, 4, to the HLADH-Zn(II) metal ion center, upon imidazole decomplexation, providing an asymmetric differentiation of S-η 2 -5,6-1,4-NADH-Zn(II) binding. A proposed new paradigm for the Zn(II)'s non-innocent role in the HLADH-Zn(II) biocatalysis reduction mechanism, for enantioselective hydride transfer to a Zn(II) bound ketone, providing S-alcohols.
1,4 NADH co-factors↗
Review of Tools for Modeling Core Radial Expansion in Liquid Metal-Cooled Fast Reactors
Core radial expansion in liquid-metal cooled fast reactor systems is a well-known phenomenon that produces strong reactivity feedback effects. It is crucial from a safety standpoint to design a reactor with the proper core restraint system to guide expansion of the fuel assemblies into a formation that produces negative reactivity feedback in accident conditions. However, the modeling of core radial expansion and its associated reactivity feedback is extremely challenging. Liquid metal-cooled fast reactor designers (both industry and commercial) have pointed to improved modeling of core radial expansion as a key modeling challenge for these types of reactors. The Department of Energy Nuclear Energy Advanced Modeling and Simulation (DOE-NEAMS) program has an important role to play in helping to develop a robust, predictive tool for this phenomenon. A literature review has been performed to identify current simulation capabilities applicable to the prediction of core radial expansion in liquid metal-cooled fast reactors and the resultant reactivity feedback effects. An overview as well as a detailed description of the multi-physics phenomena underlying core radial expansion is given in the first two chapters. The objective of this report is to identify existing software that has been or could be applied to the core radial expansion problem, and then to identify possible paths to develop a robust, coupled Multiphysics tool for advanced analysis, in which all three physics (radiation transport, structural mechanics, thermal fluids) are taken into account considering feedback effects from each physics to the other. Several computer codes and workflows have been developed in the United States and abroad to perform individual aspects of radial expansion calculations or to perform loosely coupled analysis. No code system currently exists which tightly and robustly couples the neutronics, thermal hydraulics, and thermal mechanical physics with enough detail to fully resolve the complex core radial expansion reactivity feedback effects. The future availability of such a code system is of vital importance to fully understanding the reactivity feedback effects that occur due to radial expansion, and consequently to optimizing the design of the core restraint system. A potential code development path forward using MOOSE-based tools is suggested in order to leverage the natural tight coupling and robustness of MOOSE-based applications. Additionally, potential gaps for modeling and common assumptions are listed which require further investigation to ensure accuracy for prediction of deformations.
21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
Modeling and simulation of a High Flux Isotope Reactor representative core model for updated performance and safety basis assessments
Not Available
21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗