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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 307 records · Page 17
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DOE OSTI2021

Geothermal Representation in Power System Models

Power system models generally fail to capture the range of characteristics geothermal resources provide and the value they potentially contribute to decarbonization and reliability of future electricity grids as firm, dispatchable, non-combustion power resources. This study reviews the results of power system modeling efforts to investigate geothermal deployment potential in the United States, including the U.S. DOE GeoVision analysis and ongoing modeling and analysis efforts to support planning and development of future grids with 100% renewable energy in California. Several themes are identified that could be implemented immediately to improve the accuracy of geothermal representation in power system models: consistency of model inputs, modeling of baseload and dispatchable geothermal resources, accurate valuation of grid services, improved representation of capacity factor, use of contemporary LCOE estimates, improved understanding of the evolution of geothermal value, and use of accurate resource potential constraints. Many of the models reviewed produced significantly different amounts of geothermal resource selection - even when modeling the same region and time period. This highlights the variability of inputs and assumptions among models, so creating a consistent set of geothermal inputs is a first step toward more accurate representation of geothermal in models. Research opportunities are identified that could help improve geothermal data inputs in modeling efforts, including analyses of historical data, sensitivity to model inputs, and comparative value of geothermal generators as baseload or dispatchable resources. Outcomes of such research can inform the geothermal community about how best to guide geothermal development toward wider deployment in support of future electricity grids through improved understanding of the evolution of geothermal value over time and the characteristics that contribute to that value.

capacity expansion models↗
DOE OSTI2022

Emerging Trends in Power System Planning Models

This presentation highlights NREL's power system modeling capabilities, both existing and the future direction of improvements. Specific enhancements to the ReEDS (Regional Energy Deployment System) model and a new electricity market design testbed called EMIS (Electricity Markets and Investment Suite) were described. This content was part of a broader discussion to help inform the National Academies of Sciences, Engineering, and Medicine Committee on the Future of Electric Power in the U.S. on existing power system models and improvements needed in these models to capture the increasing complexity and interconnectedness of the power system.

capacity expansion modeling↗
DOE OSTI2022

Impact of Thermal Plant Operational Flexibility on VRE Curtailment: The Curtailment Paradox

This presentation provides an overview of a previously published paper in Joule "The curtailment paradox in the transition to high solar power systems." The adoption of PV and battery storage has accelerated globally in recent years, driven by rapid cost declines. A corresponding increase in curtailment is anticipated as PV growth continues. This study explores the effect of system flexibility options on curtailment across increasing PV penetration levels. Results highlight a paradox where thermal generator flexibility matters most only at mid-PV penetration levels (25%-40%), and a misalignment exists where PV provides system value by providing operating reserves without sufficient opportunity for monetary compensation.

capacity expansion modeling↗
DOE OSTI2023

PR100 One-Year Progress Update: Preliminary Modeling Results and High-Resolution Solar and Wind Data Sets

The Puerto Rico Grid Resilience and Transitions to 100% Renewable Energy Study (PR100) is a 2-year study by the U.S. Department of Energy's (DOE's) Grid Deployment Office and six national laboratories to comprehensively analyze stakeholder-driven pathways to Puerto Rico's clean energy future. In Year 1 of the study, the PR100 team rigorously modeled and analyzed scenarios that meet Puerto Rico's renewable energy targets and achieve short-term recovery goals and long-term energy resilience. This presentation will be showcased in the form of a public webinar, which summarizes PR100 progress in Year 1, provides considerations that can inform potential funding and implementation decisions by key federal and local agencies and stakeholders. The presentation follows the publication in July 2022 of a PR100 Six-Month Progress Update (in English and Spanish), as well as public webinars in February 2022 to kick off the study and in July 2022 to present the 6-month update. A final written report and web-based visuals will be published in late 2023. All publications and public events associated with the study will be available in Spanish and English. This report is also available in Spanish: https://www.nrel.gov/docs/fy23osti/85201.pdf.

100%↗
DOE OSTI2024

Powered By: Transmission Planning

Presented as part of the NREL Grid Planning and Analysis Center's (GPAC) "Powered By" Series, this iteration focuses not on a specific tool but instead on a domain of expertise/capability being built out at NREL: transmission planning. Various sets of tools are integrated together in this presentation to present a combination of transmission focus areas, case studies, tools and future directions of transmission research.

capacity expansion↗
DOE OSTI2021

IDAES Enterprise: Generation Expansion Planning with Enhanced Requirements for Capacity Adequacy Under Renewable Intermittency

Achieving net zero carbon emissions likely requires future power systems to integrate new, flexible energy technologies to accommodate higher levels of capacity from variable renewable energy sources. To determine the optimal deployment of new electricity capacity and to study the likelihood of deployments of new energy technologies, an expansion planning model has been developed as part of the IDAES-Enterprise suite of grid models. The Generation Expansion Planning (GEP) model is a multi-period model in which investment decisions occur yearly, and a Unit Commitment (UC) problem is examined on an hourly timescale. To reduce computational complexity of the GEP model, the UC problem is solved for average “representative days” which leaves out extreme, but relatively common, scenarios in which low renewable generation occurs, leaving the system with inadequacy in capacity. The IDAES-Enterprise GEP model has been modified to include these extreme scenarios while keeping the model reasonably tractable. Specifically, a lazy constraint technique was implemented to check for capacity adequacy on an hourly basis over a large data set of aligned load-wind-solar profiles. As a vast majority of the capacity constraints will not be violated, the technique lowers computational expense by searching for violated capacity constraints over an “iterative manner,” adding those infeasible constraints back into the model. Results on a test case of the Southwest Power Pool shows that the lazy constraint technique significantly reduces retirements and increases installments of natural gas combined cycles and flexible natural gas units. It also reduces some retirements of coal units. These modifications provide a more reasonable estimation of required dispatchable power generation capacity to ensure feasibility during peak net load.

Liu, Peng↗
DOE OSTI2022

Concurrent Enhancement of Acetylene Uptake Capacity and Selectivity by Progressive Core Expansion and Extra–Framework Anions in Pore–Space–Partitioned Metal–Organic Frameworks

A multi-stage core-expansion method is proposed here as one component of the integrative binding-site/extender/core-expansion (BEC) strategy. The conceptual deconstruction of the partitioning ligand into three editable parts draws our focus onto progressive core expansion and allows the optimization of both acetylene uptake and selectivity. Herein the effectiveness of this strategy is shown through a family of eight cationic pore-partitioned materials containing three different partitioning ligands and various counter anions. The optimized structure, Co 3 -cpt-tph-Cl (Hcpt=4-(p-carboxyphenyl)-1,2,4-triazole, H-tph=(2,5,8-tri-(4-pyridyl)-1,3,4,6,7,9-hexaazaphenalene) with the largest surface area and highest C 2 H 2 uptake capacity (200 cm 3 /g at 298 K), also exhibits (desirably) the lowest CO 2 uptake and hence the highest C 2 H 2 /CO 2 selectivity. The successful boost in both C 2 H 2 capacity and IAST selectivity allows Co 3 -cpt-tph-Cl to rank among the best crystalline porous materials, ionic MOFs in particular, for C 2 H 2 uptake and C 2 H 2 /CO 2 experimental breakthrough separation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Solid‐State Prealkylation of Electrode Architectures (SPEAR): Direct Control of Prelithiation Levels in Silicon Anodes and Electrochemical Cycling

The Solid-state Prealkylation of Electrode ARchitectures (SPEAR) is different than traditional electrochemical prealkylation processes. Through SPEAR, alkylation is driven by solid-state diffusion without the simultaneous SEI formation concomitant with polarization. Here, we investigate the prelithiation of 80 wt. % Si-based anodes to varying amounts (up to Li 1.38 Si) to understand the trade-off between improved Li capacity and expansion-induced stress. Through dilatometry, we found that solid-state lithiation led to filling of the electrode pores through silicon expansion. This swelling changed the SEI formation process and accessibility of the silicon compared to an electrochemically lithiated electrode. Indeed, optimal prelithiation to Li 0.82 Si increases the initial C/3 cycling capacity post-SEI formation up to 43%, consistent with deeper Si activation through the electrode bulk. Prelithiation and cycling cells prelithiated beyond Li 0.82 Si results in a state of charge (SOC) close to 100% which facilitates parasitic degradation mechanisms and volume expansion of the Si electrode. The results demonstrate a pathway to modify silicon activation/SEI formation to enable high-energy electrodes.

Musgrove, Amanda L. [Oak Ridge National Laboratory↗
DOE OSTI2023

The Role and Value of Interregional Transmission in a Decarbonized U.S. Electricity System

Decarbonizing the U.S. energy system entails a significant expansion of wind and solar power and electrification of end-use applications. Achieving both is more efficient and less costly when interregional transmission capacity is expanded, but the fractured nature of grid planning in the United States is often a barrier to such expansion. Here, we explore the role of interregional transmission under a variety of decarbonization scenarios, using a capacity-expansion model to generate co-optimized portfolios of generation, storage, and transmission that meet decarbonization targets and electrification-driven demand. We explore portfolio and cost differences across 92 scenarios, from scenarios with limited transmission expansion to those that include a meshed high-voltage direct current (HVDC) network. In the core decarbonization scenarios, wind capacity expands by ~10x and solar by ~20x compared to 2020, hundreds of gigawatts of battery storage are deployed, and interregional transmission expands by 3-6x. Transmission expansion occurs nationwide but is concentrated between the central "wind belt" and eastern load centers. The HVDC scenarios result in hundreds of billions of dollars of savings in total system cost, demonstrating the economic benefits of interregional transmission in support of rapid decarbonization.

capacity expansion↗
DOE OSTI2021

Synthesis, structure, electronic and thermal properties of sphalerite CuZn 2 InS 4

Quaternary chalcogenides continue to be of interest due to the variety of physical properties they possess, as well as their potential for different applications of interest. Investigations on materials with the sphalerite crystal structure have only recently begun. In this study we have synthesized sulfur-based sphalerite quaternary chalcogenides, including off-stoichiometric compositions, and investigated the temperature-dependent electronic, thermal and structural properties of these materials. Insulating to semiconducting transport is observed with stoichiometric variation, and analyses of heat capacity and thermal expansion revealed lattice anharmonicity that contributes to the low thermal conductivity these materials possess. Finally, we include similar analyses for CuZn 2 InSe 4 and compare these sphalerite quaternary chalcogenides to that of zinc blende binaries in order to fully understand the origin of the low thermal conductivity these quaternary chalcogenides possess.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Measuring Climate and Water Risk across the Bulk Power System

As climate impacts increase and power systems transition to renewables, planners and operators need insights into climate risks to power generation and infrastructure to ensure reliable decision-making in the short and long-term. We present a standardized, consistent mechanism for utilities and system operators to evaluate the climate- and water-related risks of their current and future grid assets. Using a risk-based approach on the combined outcomes of high-fidelity climate drivers together with water and power system models, we examine the temperature and water availability impacts within the contiguous United States to power system assets at the water basin level in three different time periods and report resulting outcomes on lost capacity across different expansion scenarios and climate models. The results indicate that air temperature has the highest effect on derating. Changes in streamflow do not have a large impact on generation capacity at the national level. Electric sector buildout scenarios each have a unique regional risk profile, depending on the technology mix and total capacity, although risks from high temperatures are significant for both traditional and renewable energy generation. Stakeholders can use this approach to monitor effects of generation capacity losses and potential impacts as climate, generation mix, and infrastructure change.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2022

Development and application of a uranium mononitride (UN) potential: Thermomechanical properties and Xe diffusion

We report that atomic-scale modeling of thermophysical and defect properties of uranium mononitride (UN) plays an important role in establishing a better understanding and improved models of UN fuel performance. Having an accurate interatomic potential is crucial for generating reliable data at finite temperatures using molecular dynamic simulations. We report a new interatomic potential for UN, based on a combination of many-body and pairwise interactions, a simple form that we later show could be easily adapted to include Xe-U and Xe-N interactions, i.e., generating a U-N-Xe interatomic potential. The potential was fitted to experimental thermal expansion and single crystal elastic constants, as well as Frenkel, Schottky, anti-Schottky, and antisite pair reaction energies from density functional theory (DFT) calculations. Using the potential, we successfully reproduced experimental lattice parameters, thermal expansion, single crystal elastic constants, and temperature dependent heat capacity. The potential also performs reasonably well in reproducing the energy of the aforementioned stoichiometric defect reactions and defect migration barriers calculated using DFT. However, the potential underestimates the energy difference between the tetrahedral and dumbbell uranium interstitials, and a more complex potential form might be needed to overcome this issue. The potential was also used to predict UN single crystal elastic constants and elastic properties at different temperatures, showing that UN becomes softer and more compressible with increasing temperature. We also compare our potential against literature data from previous empirical potentials, demonstrating similar or better behavior depending on the property of interest. To enable the simulation of Xe in UN a Buckingham potential has been fitted to DFT-derived Xe incorporation energies. The potential was then used to determine the activation energy for Xe diffusion due to various Xe-containing defects, with {XeU : VU} exhibiting the lowest activation energy.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Determination of Thermal Expansion, Defect Formation Energy, and Defect-Induced Strain of α-U Via ab Initio Molecular Dynamics

Uranium (U) is often alloyed with molybdenum (Mo) or zirconium (Zr) in order to stabilize its high-temperature body-centered cubic phase for use in nuclear reactors. However, in all metallic fuel forms, the α phase of U remains in some fraction. This phase decomposition due to temperature or compositional variance can play an outsized role on fuel performance and microstructural evolution. Relatively little is known about fundamental point defect properties in α -U at non-zero temperatures, from either computational or experimental studies. This work performs the first thorough evaluation of the α phase of U via ab initio molecular dynamics (AIMD). A number of thermophysical properties are calculated as a function of temperature, including equilibrium lattice parameters, thermal expansion, and heat capacity. These results indicate a two-region behavior, with the transition at 400 K. The thermal expansion/contraction in the a / b direction occurs rapidly from 100 up to 400 K, after which a more linear and gradual change in the lattice constant takes place. The volumetric expansion matches experiments quantitatively, but the individual lattice constant expansion only matches experiments qualitatively. Point defect formation energies and induced lattice strains are also determined as a function of temperature, providing insight on defect populations and the fundamentals of irradiation growth in α -U. Interstitials induce significantly more strain than vacancies, and the nature of that strain is highly dependent on the individual lattice directions. The direction of point defect-induced lattice strain is contrary to the irradiation growth behavior of α -U. This work shows that isolated point defects cannot be the primary driving force responsible for the significant irradiation-induced growth of α -U observed experimentally.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

Ab initio investigation of elastic properties of dilute Cu alloys for high-gradient accelerating structures

The elastic properties and solid solution strengthening of several Cu alloys that may be promising for high gradient applications were studied using ab initio calculations based on density functional theory. Specifically, the temperature and solute concentration dependence of elastic properties including bulk and shear moduli, thermal expansion coefficient, and heat capacity of these alloys were calculated. We found that the bulk and shear moduli are linearly dependent on the solute concentration in the dilute regime and change significantly for different Cu alloys. The thermal expansion coefficient and heat capacity are comparatively less sensitive to solute concentrations. Solid solution strengthening is observed to be linearly correlated with the change of lattice parameter of Cu. This work provides an in-depth understanding of the elastic properties of Cu alloys, which is key for predicting their performance at high gradient in normal conducting accelerating structures.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Springtime Drought Shifts Carbon Partitioning of Recent Photosynthates in 10-Year Old Picea mariana Trees, Causing Restricted Canopy Development

Springtime bud-break and shoot development induces substantial carbon (C) costs in trees. Drought stress during shoot development can impede C uptake and translocation. This is therefore a channel through which water shortage can lead to restricted shoot expansion and physiological capacity, which in turn may impact annual canopy C uptake. We studied effects of drought and re-hydration on early season shoot development, C uptake and partitioning in five individual 10-year old Picea mariana [black spruce] trees to identify and quantify dynamics of key morphological/physiological processes. Trees were subjected to one of two treatments: (i) well-watered control or (ii) drought and rehydration. We monitored changes in morphological [shoot volume, leaf mass area (LMA)], biochemical [osmolality, non-structural carbohydrates (NSC)] and physiological [rates of respiration (R d ) and light-saturated photosynthesis ( A sat )] processes during shoot development. Further, to study functional compartmentalization and use of new assimilates, we 13 C-pulse labeled shoots at multiple development stages, and measured isotopic signatures of leaf respiration, NSC pools and structural biomass. Shoot water potential dropped to a minimum of −2.5 MPa in shoots on the droughted trees. Development of the photosynthetic apparatus was delayed, as shoots on well-watered trees broke-even 14 days prior to shoots from trees exposed to water deficit. R d decreased with shoot maturation as growth respiration declined, and was lower in shoots exposed to drought. We found that shoot development was delayed by drought, and while rehydration resulted in recovery of A sat to similar levels as shoots on the well-watered trees, shoot volume remained lower. Water deficit during shoot expansion resulted in longer, yet more compact (i.e., with greater LMA) shoots with greater needle osmolality. The 12 C: 13 C isotopic patterns indicated that internal C partitioning and use was dependent on foliar developmental and hydration status. Shoots on drought-stressed trees prioritized allocating newly fixed C to respiration over structural components. In conclusion, temporary water deficit delayed new shoot development and resulted in greater LMA in black spruce. Since evergreen species such as black spruce retain active foliage for multiple years, impacts of early season drought on net primary productivity could be carried forward into subsequent years.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Dependence of predicted bulk properties of hexagonal hydroxyapatite on exchange-correlation functional

Hydroxyapatite (HA) is the main component of human bones and teeth. HA has also been widely applied in various technological fields due to its unique properties. Reliable computational simulations for this critical material often require input parameters obtained from the first-principles density functional theory (DFT) calculations with appropriate exchange–correlation functionals. Previous DFT calculations are insufficient to verify the reliabilities of various functionals, particularly as they fail to assess predictions for multiple properties of the material. In this paper, we first select 18 different functionals to calculate geometric, elastic, electronic, and thermodynamic properties of hexagonal HA bulk crystal. We find that the results from optB86b-vdW and optB88-vdW functionals with dispersion corrections have the overall best agreement with available experimental data. Then, we choose optB88-vdW functional, as well as PBE functional without dispersion corrections as a comparison, to perform extensive first-principles DFT phonon calculations under the quasiharmonic approximation. Various thermodynamic properties (including phonon contributions to internal energy, entropy, and Helmholtz free energy) and thermal parameters (including thermal expansions of volume, thermal expansion coefficients, heat capacities, isothermal bulk moduli, etc.) versus temperature are consequently obtained. By comparing these quantities, we report that the results from optB88-vdW functional have significantly better agreement with available experimental data than those from PBE functional although the latter has been widely used in previous DFT calculations for HA-based material systems.

36 MATERIALS SCIENCE↗