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DOE OSTI2023

Techno-Economic Analysis and Optimization of a Compressed-Air Energy Storage System Integrated with a Natural Gas Combined-Cycle Plant

To address the rising electricity demand and greenhouse gas concentration in the environment, considerable effort is being carried out across the globe on installing and operating renewable energy sources. However, the renewable energy production is affected by diurnal and seasonal variability. To ensure that the electric grid remains reliable and resilient even for the high penetration of renewables into the grid, various types of energy storage systems are being investigated. In this paper, a compressed-air energy storage (CAES) system integrated with a natural gas combined-cycle (NGCC) power plant is investigated where air is extracted from the gas turbine compressor or injected back into the gas turbine combustor when it is optimal to do so. First-principles dynamic models of the NGCC plant and CAES are developed along with the development of an economic model. The dynamic optimization of the integrated system is undertaken in the Python/Pyomo platform for maximizing the net present value (NPV). NPV optimization is undertaken for 14 regions/cases considering year-long locational marginal price (LMP) data with a 1 h interval. Design variables such as the storage capacity and storage pressure, as well as the operating variables such as the power plant load, air injection rate, and air extraction rate, are optimized. Results show that the integrated CAES system has a higher NPV than the NGCC-only system for all 14 regions, thus indicating the potential deployment of the integrated system under the assumption of the availability of caverns in close proximity to the NGCC plant. The levelized cost of storage is found to be in the range of 136–145 $/MWh. Roundtrip efficiency is found to be between 74.6–82.5%. A sensitivity study with respect to LMP shows that the LMP profile has a significant impact on the extent of air injection/extraction while capital expenditure reduction has a negligible effect.

25 ENERGY STORAGE↗

DOE OSTI2026

Best practices in software development for robust and reproducible geoscientific models based on insights from the Global Carbon Budget's dynamic vegetation models

Computational models play an increasingly vital role in scientific research by enabling the numerical simulation of complex processes. Such models are also fundamental in geosciences. For instance, they offer critical insights into the impacts of global change on the Earth system today and in the future. Beyond their value as research tools, models are also software products and should therefore adhere to certain established software engineering standards. However, scientists are rarely trained as software developers, which can lead to potential deficiencies in software quality like unreadable, inefficient, or erroneous code. The complexity of models, coupled with their integration into broader workflows, also often makes it challenging to reproduce results, evaluate processes, and build upon them. In this paper, we review the state and current practices of the development processes of the state-of-the-art land surface models used by the Global Carbon Budget. We combine the experience of modelers from the respective research groups with the expertise of software engineers from tech companies to outline key principles and tools for improving software quality in research. We explore four main areas: (1) model testing and validation, (2) scientific, technical, and user documentation, (3) version control, continuous integration, and code review, and (4) the portability and reproducibility of workflows. Our review reveals that while modeling communities are incorporating many best practices, significant room for improvement remains in areas such as automated testing, automated documentation, and reproducibility. Therefore, we here identify and promote essential software engineering practices, including numerous examples of practices from within the community that can serve as guidelines for other models and could help streamline processes across the entire community. We conclude with an open-source example implementation of these principles, demonstrating portable and reproducible data flows, a continuous integration setup, and web-based visualizations. This example may serve as a practical resource for model developers, users, and all scientists engaged in scientific programming.

Gregor, Konstantin [Technical Univ. of Munich (Ger↗

DOE OSTI2022

Transmission-Distribution Dynamic Co-Simulation of Electric Vehicles Providing Grid Frequency Response

This paper investigates the impacts of electric vehicles (EVs) on power system frequency regulation based on an open-source transmission-and-distribution (T&D) dynamic co-simulation framework. The development of a EV dynamic model based on appropriate WECC dynamic model is introduced first, then the T&D dynamic co-simulation platform is described. The advantage of the overall platform is that DERs such as distributed photovoltaic (DPV) and EV are modeled explicitly in both transmission and distribution simulators for frequency dynamics and voltage, respectively. In the case studies, EVs frequency responses (i.e., primary and/or secondary) are simulated after the system is exposed to N-1 contingency such as a generation trip. Various EV frequency regulation participation strategies are investigated as well to study their impacts on system frequency response. The studies shows that EVs have potential capability to provide effective frequency regulation services.

electric vehicle↗

DOE OSTI2022

Transmission-Distribution Dynamic Co-Simulation of Electric Vehicles Providing Grid Frequency Response: Preprint

electric vehicle↗

DOE OSTI2022

Modeling the Dynamics of Energetic Protons in Earth's Inner Magnetosphere

Recently, Van Allen Probes data have revealed the interesting energy-dependent dynamics of energetic protons in Earth's inner magnetosphere. To quantify the role of radial diffusion and charge exchange to the observed energy-dependent dynamics of ring current protons, a 1D radial diffusion model with charge exchange loss is implemented. The observed proton flux over the long-term period of November 2012 to September 2013 is first converted to phase space densities, which are then simulated by our model driven by an outer boundary condition at L* = 5.5 derived from the data. The simulation results show that our model generally captures the transport and acceleration of energetic protons at μ = 30, 50, and 80 MeV/G and K = 0.11 G 1/2 R E , suggesting that radial diffusion is the dominant source mechanism for >75 keV protons at L* = 3.5–5.5. Additionally, the observed fast decay of protons at lower μ and slow decay at higher μ are well captured by the model, demonstrating the dominant role of charge exchange in explaining the observed energy-dependent proton decay. For higher μ protons, prompt losses of protons on the time scale of hours are observed over a wide range of L*, which is too fast to be explained by charge exchange. Some of the prompt losses at high L* regions are reproduced by the model with outward radial diffusion to the outer boundary. However, many prompt losses observed at lower L* regions are not captured by the model, which could be due to other loss mechanisms including electromagnetic ion cyclotron wave scattering and field line curvature scattering.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2020

Dynamic Equivalence of Large-Scale Power Systems Based on Boundary Measurements

Parallel computing helped speed up many tasks that can be done independently. The advance in gaming industry did not produce a technology that helps the power industry to reduce the computation time for dynamic simulation in individual cases. To perform faster than real-time simulation for the purpose of predicting power system dynamic trajectory, power industry continues to struggle to reduce the system size and simulation time of large-scale power systems while keeping its dynamic behavior under various disturbances. There is also an acute need for real-time dynamic model reduction as more renewables enter the generation mix with dramatic changes in the generation outputs. All existing model reduction solutions are based on having access to a detailed dynamic model of the system. The system changes by the minutes, dynamic models are only updated annually. To solve this problem, wide-area measurements obtained by the phasor measurement unit (PMU) at the boundaries between the reduced system and the study system is used to represent the external area. An artificial neuro-fuzzy inference system (ANFIS) is established to perform the mapping of the measurement to the external equivalent model. Here the external area is regarded as a black-box. Model reduction studies are conducted on the Northeast Power Coordinating Council (NPCC) under various types of contingencies, by using a co-simulation approach between PSS/E and MATLAB. The results look very promising and will be discussed in this paper.

Tong, Ning↗

DOE OSTI2024

Bayesian reduced-order deep learning surrogate model for dynamic systems described by partial differential equations

We propose a reduced-order deep-learning surrogate model for dynamic systems described by time-dependent partial differential equations. This method employs space–time Karhunen–Loève expansions (KLEs) of the state variables and space-dependent KLEs of space-varying parameters to identify the reduced (latent) dimensions. Subsequently, a deep neural network (DNN) is used to map the parameter latent space to the state variable latent space. An approximate Bayesian method is developed for uncertainty quantification (UQ) in the proposed KL-DNN surrogate model. The KL-DNN method is tested for the linear advection–diffusion and nonlinear diffusion equations, and the Bayesian approach for UQ is compared with the deep ensembling (DE) approach, commonly used for quantifying uncertainty in DNN models. It was found that the approximate Bayesian method provides a more informative distribution of the PDE solutions in terms of the coverage of the reference PDE solutions (the percentage of nodes where the reference solution is within the confidence interval predicted by the UQ methods) and log predictive probability. The DE method is found to underestimate uncertainty and introduce bias. For the nonlinear diffusion equation, we compare the KL-DNN method with the Fourier Neural Operator (FNO) method and find that KL-DNN is 10% more accurate and needs less training time than the FNO method.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2020

Structural modeling and dynamic analysis of condensate storage tanks in nuclear power plants

Condensate storage tanks (CSTs) in nuclear power plants (NPPs) are classified as critical equipment capable of surviving strong shaking in a design basis earthquake to assure the ability to subsequently provide cooling water. Structural modeling and dynamic analysis of CSTs are complicated due to fluid-structure interaction (FSI) and coupling issues, which could have significant effects on seismic response. The capability of a number of approximate models to capture seismic response is investigated using dynamic analysis results from detailed finite element models. Modal analyses and time history analyses are carried out using both 2D and 3D models to predict the dynamic behavior of CSTs as a function of ground motion intensity. Although 2D simplified models can be used to quickly evaluate the dynamic response of CSTs when there is substantial margin to failure, a detailed 3D model is required when it is necessary to examine a limit state associated with the failure mode of the tank. The findings show good agreement between the natural frequencies of convective modes determined from the 2D and 3D CST models. The difference between the frequencies of impulsive modes were found to be equal to or less than 25%.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2021

Towards a dynamic photosynthesis model to guide yield improvement in C4 crops

Summary The most productive C4 food and biofuel crops, such as Saccharum officinarum (sugarcane), Sorghum bicolor (sorghum) and Zea mays (maize), all use NADP‐ME‐type C4 photosynthesis. Despite high productivities, these crops fall well short of the theoretical maximum solar conversion efficiency of 6%. Understanding the basis of these inefficiencies is key for bioengineering and breeding strategies to increase the sustainable productivity of these major C4 crops. Photosynthesis is studied predominantly at steady state in saturating light. In field stands of these crops light is continually changing, and often with rapid fluctuations. Although light may change in a second, the adjustment of photosynthesis may take many minutes, leading to inefficiencies. We measured the rates of CO 2 uptake and stomatal conductance of maize, sorghum and sugarcane under fluctuating light regimes. The gas exchange results were combined with a new dynamic photosynthesis model to infer the limiting factors under non‐steady‐state conditions. The dynamic photosynthesis model was developed from an existing C4 metabolic model for maize and extended to include: (i) post‐translational regulation of key photosynthetic enzymes and their temperature responses; (ii) dynamic stomatal conductance; and (iii) leaf energy balance. Testing the model outputs against measured rates of leaf CO 2 uptake and stomatal conductance in the three C4 crops indicated that Rubisco activase, the pyruvate phosphate dikinase regulatory protein and stomatal conductance are the major limitations to the efficiency of NADP‐ME‐type C4 photosynthesis during dark‐to‐high light transitions. We propose that the level of influence of these limiting factors make them targets for bioengineering the improved photosynthetic efficiency of these key crops.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2021

A Scoping Study to Develop a Computational Fluid Dynamics Based Model to Predict Radiological Materials Packaging Temperatures within a Generic Staging Building

The objective of this work is to perform computational fluid dynamics simulations of a ventilated radiological-material-package staging building to determine the effect of including or excluding a variety of physical effects and computational methods on both the predicted package temperatures and required computational resources. The generic building contains 640 drum-packages containing heat-generating, radiological material supported on four racks that are eight levels tall. Additionally, there is a forced ventilation system, lighting, and insulated walls. Computational models were constructed that included or excluded (a) shelving, (b) effects of unsteadiness, and (c) radiation heat transfer. Simulations with each drum modeled separately were compared to simpler simulations with sets of four drums represented by an equivalent box-package. These models employed between 106 to 107 elements. Steady state simulations predicted package temperatures that were within 0.1°C of simulations that included transient effects and required only one-eighth the computational resources. Calculations that excluded shelving predicted temperatures within 0.6°C of simulations that included shelving and required one-fourth the computational resources. Excluding radiation heat transfer systematically increased temperatures by around 1.5°C but reduced computational resources by a factor of four. The box-package model reduced the computational resources by a factor of 3, but systematically predicted higher temperatures by around 1.1°C. These results will be used to develop an efficient computational fluid dynamics model to assess the ability of different staging building designs to prevent the temperature of package components from exceeding specified limits.

42 ENGINEERING↗

DOE OSTI2020

Improving collaborations between empiricists and modelers to advance grassland community dynamics in ecosystem models

Climate change, increasing atmospheric CO 2 , and land use change have altered biogeochemical and hydrologic cycles world-wide, with grassland systems being particularly vulnerable to resulting vegetation shifts (Komatsu et al., 2019). Therefore, incorporating plant community dynamics into ecosystem models is critical for accurate forecasting of ecosystem responses to global change (Levine, 2016). Process-based ecosystem models, which simulate the biogeochemical transfers of mass and energy among biota, the subsurface, and atmosphere, require representation of dynamic composition of organisms within ecosystems. For example, these models simulate leaf and plant-level characteristics, such as electron transport rate and allometry of carbon (C) allocation, to predict how net primary productivity and other ecosystem processes respond to abiotic drivers. These models are particularly useful in scaling from organismal to ecosystem levels but are still underdeveloped in their ability to capture community change, especially in grassland ecosystems. To represent compositional changes, these models must simulate competition, mortality, establishment, and reproduction of plant populations within communities. Yet, current ecosystem modeling approaches to forecast plant community change have derived from studies of forested systems and are either too coarse to capture fine-scale community dynamics (e.g. dynamic global vegetation models (DGVMs)) or too complex to be used at large spatial scales (e.g. forest gap models).

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

Efficient Phasor-Based Dynamic Volt/VAr and Volt/Watt Analysis of Large Distribution Grid with High Penetration of Smart Inverters

As the penetration of power-electronics based smart inverters (SIs) is increasing in distribution grids, it adds computational challenges in solving dynamic models of large-scale distribution feeders. Voltage and reactive power (Volt/VAr), and voltage and active power (Volt/Watt) dynamics have been analyzed at slower time scales akin to the control of legacy grid devices. However, smart inverters, being power-electronics based devices, can provide dynamic active/reactive power support at a faster time scale, which necessitates Volt/VAr and Volt/Watt dynamics to be analyzed at a faster time scale. The existing dynamic models are overly detailed and computationally intractable for distribution feeders with a large number of inverters. In this context, this proposed work aims towards developing a computationally tractable, scalable, and accurate phasor-based model for dynamic Volt/VAr and Volt/Watt analyses of large distribution systems with high penetration of smart inverters. Case studies demonstrate that the proposed phasor-based model sufficiently captures the Volt/VAr and Volt/Watt dynamics, and is computationally faster by one order of magnitude compared to the average model and by two orders of magnitude compared to the detailed switching model. Case studies also demonstrate the efficacy and scalability of the proposed model in analyzing Volt/VAr and Volt/Watt dynamics of large-scale power networks with hundreds of SIs.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2025

Dynamical coupled-channel models for hadron dynamics

Dynamical coupled-channel (DCC) approaches parametrize the interactions and dynamics of two and more hadrons and their response to different electroweak probes. The inclusion of unitarity, three-body channels, and other properties from scattering theory allows for a reliable extraction of resonance spectra and their properties from data. Here, we review the formalism and application of the ANL-Osaka, the Juelich-Bonn-Washington, and other DCC approaches in the context of light baryon resonances from meson, (virtual) photon, and neutrino-induced reactions, as well as production reactions, strange baryons, light mesons, heavy meson systems, exotics, and baryon-baryon interactions. Finally, we also provide a connection of the formalism to study finite-volume spectra obtained in Lattice QCD, and review applications involving modern statistical and machine learning tools.

Amplitude analysis↗

DOE OSTI2025

Non-intrusive reduced-order modeling for dynamical systems with spatially localized features

This work presents a non-intrusive reduced-order modeling framework for dynamical systems with spatially localized features characterized by slow singular value decay. The proposed approach builds upon two existing methodologies for reduced and full-order non-intrusive modeling, namely Operator Inference (OpInf) and sparse Full-Order Model (sFOM) inference. We decompose the domain into two complementary subdomains that exhibit fast and slow singular value decay. The dynamics of the subdomain exhibiting slow singular value decay are learned with sFOM while the dynamics with intrinsically low dimensionality on the complementary subdomain are learned with OpInf. The resulting, coupled OpInf-sFOM formulation leverages the computational efficiency of OpInf and the high resolution of sFOM, and thus enables fast non-intrusive predictions for conditions beyond those sampled in the training data set. A novel regularization technique with a closed-form solution based on the Gershgorin disk theorem is introduced to promote stable sFOM and OpInf models. We also provide a data-driven indicator for subdomain selection and ensure solution smoothness over the interface via a post-processing interpolation step. We evaluate the efficiency of the approach in terms of offline and online speedup through a quantitative, parametric computational cost analysis. We demonstrate the coupled OpInf-sFOM formulation for two test cases: a one-dimensional Burgers’ model for which accurate predictions beyond the span of the training snapshots are presented, and a two-dimensional parametric model for the Pine Island Glacier ice thickness dynamics, for which the OpInf-sFOM model achieves an average prediction error on the order of 1% with an online speedup factor of approximately 8$\times$ compared to the numerical simulation.

42 ENGINEERING↗

DOE OSTI2022

Dynamic characterization and performance evaluation of a 10-kW power take-off with mechanical motion rectifier for wave energy conversion

The power take-off (PTO) is a key component for wave energy converters. In this paper, a compact PTO with mechanical motion rectification rated at 10 kW is designed and prototyped, and characterized. A piecewise nonlinear dynamic model is established to describe its unique dynamic property. A linear hydraulic actuator is adopted in lab testing to drive the prototype and the unknown parameters of the dynamic model are identified. Further verification shows that the model can predict the dynamic performance of the PTO well. The test results show that the mechanical motion rectifier-based PTO can achieve overall energy transfer efficiency as high as 65% in regular waves even when the generator is working below the rated electric load and speed. In the irregular wave test, the PTO achieved the overall energy transfer efficiency of 54%, and the peak-to-average ratio acquired during the test is 12.5.

16 TIDAL AND WAVE POWER↗

DOE OSTI2023

An approach to grid-to-rod fretting wear modeling using dynamic mortar contact

This article presents the development of a grid-to-rod fretting (GTRF) modeling methodology that utilizes dynamic mortar contact. Here, we leverage a recently developed computational framework for modeling thermomechanical contact in dynamic simulations from the nuclear fuel performance code Bison. Usage of mortar contact ensures a smooth distribution of normal and frictional contact forces, displacements, and velocities on the contact interface, thus facilitating an accurate computation of wear. The integration within an advanced nuclear fuel performance code enables analysis of complex interactions between the fuel, cladding, and spacer grid. Such interactions include swelling, creep, fuel fragmentation, burnup, plenum pressure, and fission gas release. Our methodology is demonstrated via the modeling of two spacer grid geometries and the influence of fuel-cladding mechanical contact on the generation of fretting wear.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2022

Modeling methane dynamics in three wetlands in Northeastern China by using the CLM-Microbe model

Wetlands account for up to 70% of the natural source of methane (CH 4 ) in terrestrial ecosystems on a global scale. Soil microbes are the ultimate producers and biological consumers of CH 4 in wetlands. Therefore, simulating microbial mechanisms of CH 4 production and consumptionwould improve the predictability of CH 4 flux in wetland ecosystems. In this study, we applied a microbial-explicit model, the CLM-Microbe, to simulate CH 4 flux in three major natural wetlands in northeastern China. The CLM-Microbe model was able to capture the seasonal variation of gross primary productivity (GPP), dissolved organic carbon (DOC), and CH 4 flux. The CLM-Microbe model explained more than 40% of the variation in GPP and CH 4 flux across sites. Marsh wetlands had higher CH 4 flux than mountain peatlands. Ebullition dominated the CH 4 transport pathway in all three wetlands. The methanogenesis dominates while methanotroph makes a minor contribution to the CH 4 flux, making all wetlands a CH 4 source. Sensitivity analysis indicated that microbial growth and death rates are the key factors governing CH 4 emission and vegetation physiological properties (flnr) and maintenance respiration predominate GPP variation. Explicitly simulating microbial processes allows genomic information to be incorporated, laying a foundation for better predicting CH 4 dynamics under the changing environment.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2026

Recurrent convolutional neural networks for modeling nonadiabatic dynamics of quantum-classical systems

Recurrent neural networks (RNNs) have recently been extensively applied to model the time evolution in fluid dynamics, weather predictions, and even chaotic systems due to their ability to capture temporal dependencies and sequential patterns in data. Here we present an RNN model based on convolutional neural networks for modeling the nonlinear nonadiabatic dynamics of hybrid quantum-classical systems. The dynamical evolution of the hybrid systems is governed by equations of motion for classical degrees of freedom and von Neumann equation for electrons. The Physics-Aware Recurrent Convolution (PARC) neural network structure incorporates a differentiator-integrator architecture that inductively models the spatiotemporal dynamics of generic physical systems. Here, we apply our RNN approach to learn the space-time evolution of a one-dimensional semiclassical Holstein model after an interaction quench. For shallow quenches (small changes in electron-lattice coupling), the deterministic dynamics can be accurately captured using a single-CNN-based recurrent network. In contrast, deep quenches induce chaotic evolution, making long-term trajectory prediction significantly more challenging. Nonetheless, we demonstrate that the PARC-CNN architecture can effectively learn the statistical climate of the Holstein model under deep-quench conditions.

Holstein model↗