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At least 1,675 records · Page 93

Active learning with multifidelity modeling for efficient rare event simulation

Here, while multifidelity modeling provides a cost-effective way to conduct uncertainty quantification with computationally expensive models, much greater efficiency can be achieved by adaptively deciding the number of required high-fidelity (HF) simulations, depending on the type and complexity of the problem and the desired accuracy in the results. We propose a framework for active learning with multifidelity modeling emphasizing the efficient estimation of rare events. Our framework works by fusing a low-fidelity (LF) prediction with an HF-inferred correction, filtering the corrected LF prediction to decide whether to call the high-fidelity model, and for enhanced subsequent accuracy, adapting the correction for the LF prediction after every HF model call. The framework does not make any assumptions as to the LF model type or its correlations with the HF model. In addition, for improved robustness when estimating smaller failure probabilities, we propose using dynamic active learning functions that decide when to call the HF model. We demonstrate our framework using several academic case studies (including some high-dimensional problems) and two finite element model case studies: estimating Navier-Stokes velocities using the Stokes approximation and estimating stresses in a transversely isotropic model subjected to displacements via a coarsely meshed isotropic model. Across these case studies, not only did the proposed framework estimate the failure probabilities accurately, but compared with either Monte Carlo or a standard variance reduction method, it also required only a small fraction of the calls to the HF model.

42 ENGINEERING↗

Surrogate modelling for urban building energy simulation based on the bidirectional long short-term memory model

Here, the urban microclimate is essential for accurate simulation-based urban building energy modelling (UBEM). However, a high spatial-resolution microclimate can increase the computational resources demands of UBEM. Surrogate modelling is one of the promising approaches for fast UBEM. This study proposes a bidirectional Long Short-Term Memory (LSTM)-based approach for simulation-based UBEM surrogate modelling. The estimations are aggregated into census tracts using total building floor area. A case study using UBEM to estimate annual hourly building energy use and anthropogenic heat from all existing buildings in Los Angeles County found that most of the surrogate models can complete the annual hourly simulation within 90 minutes with a normalized mean absolute error lower than 10%, and that the bidirectional LSTM outperforms the standard LSTM in accuracy. This study demonstrates the advantages of bidirectional RNN architecture in building energy surrogate modelling and is expected to promote long-term and high-resolution UBEM with detailed microclimates.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Cloud-Feedback Model Intercomparison Project: Tier 2 Simulations (Final Report)

The University of Miami (Subcontractor)’s Research Scientist James Benedict (with oversight by PI Amy Clement) was tasked with producing global climate model simulations as part of the Cloud-Feedback Model Intercomparison Project (CFMIP) Tier 2 protocol, managing the output of these simulations, providing assistance (as requested) to staff at Lawrence Livermore National Lab (LLNL) regarding model output and setup, and meeting with LLNL scientists and team members to coordinate work on the project. The simulations represent an important contribution to the CFMIP data repository and will advance understanding of a wide range of critical cloud, circulation, and precipitation responses to climate change. The Subcontractor completed all proposed simulations, formatted the model output to be compliant with CFMIP protocols, and published the model data to the CFMIP repository. When requested, the Subcontractor provided assistance to LLNL for model output and configuration queries. Benedict and/or Clement also met in person or virtually 1-2 times per year with project scientists to coordinate work and review results.

54 ENVIRONMENTAL SCIENCES↗

Fermionic approach to variational quantum simulation of Kitaev spin models

We use the variational quantum eigensolver (VQE) to simulate Kitaev spin models with and without integrability breaking perturbations, focusing in particular on the honeycomb and square-octagon lattices. These models are well known for being exactly solvable in a certain parameter regime via a mapping to free fermions. We use classical simulations to explore a novel variational ansatz that takes advantage of this fermionic representation and is capable of expressing the exact ground state in the solvable limit. We also demonstrate that this ansatz can be extended beyond this limit to provide excellent accuracy when compared to other VQE approaches. In certain cases, this fermionic representation is advantageous because it reduces by a factor of two the number of qubits required to perform the simulation. We also comment on the implications of our results for simulating non-Abelian anyons on quantum computers.

Jahin, Ammar↗

Validation of NEAMS Tools Using MSRE Data

This report documents the benchmarks developed and performed for the tools and codes developed under the Nuclear Energy Advanced Modeling and Simulation (NEAMS) program utilizing the MSRE experiment data. There are three focus areas explored in this work: fuel evolution, CFD, and system transient analyses. Fuel depletion is important for MSR reactor physics and fuel cycle analysis. Fuel depletion capability is currently being developed in the Griffin reactor physics code. To support this, a benchmark problem is developed using the MSRE data and an existing depletion code with flowing fuel analysis functionality (ADDER) to validate this new capability in Griffin. The ADDER calculation is compared with the TRITON-MSR results as well as the MSRE experimental data. This benchmark can be directly used to verify and validate the Griffin fuel depletion capability in future years. For CFD simulation, the MSRE CAD model is obtained from the Copenhagen Atomics and a mesh is generated for the MSRE inlet plenum. The Nek5000 code will be employed to find the flow distribution in the MSRE inlet plenum based on the mesh generated. For system analysis, a simple benchmark problem for three types of MSR system transients is developed. The SAM and SPECTRA codes are used to solve the simple problem, and the results from the two codes agree well. The SAM code is also employed to obtain the frequency response of the MSRE system at the 5 and 8 MWt power levels. The results agree well with the experiment measurements. These verification and validation efforts gives SAM users more confidence in MSR system transient simulations using SAM. Lastly, the SAM-Griffin Multiphysics coupling work is initiated. A simple one-way coupling of evaluating the precursor drift effect on the MSRE k-eff is demonstrated. This preliminary coupling work serves as the basis for future more complex Multiphysics simulation and modelling.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

The IDAES process modeling framework and model library—Flexibility for process simulation and optimization

Abstract Energy systems and manufacturing processes of the 21st century are becoming increasingly dynamic and interconnected, which require new capabilities to effectively model and optimize their design and operations. Such next generation computational tools must leverage state‐of‐the‐art techniques in optimization and be able to rapidly incorporate new advances. To address these requirements, we have developed the Institute for the Design of Advanced Energy Systems (IDAES) Integrated Platform, which builds on the strengths of both process simulators (model libraries) and algebraic modeling languages (advanced solvers). This paper specifically presents the IDAES Core Modeling Framework (IDAES‐CMF), along with a case study demonstrating the application of the framework to solve process optimization problems. Capabilities provided by this framework include a flexible, modifiable, open‐source platform for optimization of process flowsheets utilizing state‐of‐the‐art solvers and solution techniques, fully open and extensible libraries of dynamic unit operations models and thermophysical property models, and integrated support for superstructure‐based conceptual design and optimization under uncertainty.

42 ENGINEERING↗

Are Terrestrial Biosphere Models Fit for Simulating the Global Land Carbon Sink?

The Global Carbon Project estimates that the terrestrial biosphere has absorbed about one-third of anthropogenic CO 2 emissions during the 1959–2019 period. This sink-estimate is produced by an ensemble of terrestrial biosphere models and is consistent with the land uptake inferred from the residual of emissions and ocean uptake. The purpose of our study is to understand how well terrestrial biosphere models reproduce the processes that drive the terrestrial carbon sink. One challenge is to decide what level of agreement between model output and observation-based reference data is adequate considering that reference data are prone to uncertainties. To define such a level of agreement, we compute benchmark scores that quantify the similarity between independently derived reference data sets using multiple statistical metrics. Models are considered to perform well if their model scores reach benchmark scores. Our results show that reference data can differ considerably, causing benchmark scores to be low. Model scores are often of similar magnitude as benchmark scores, implying that model performance is reasonable given how different reference data are. While model performance is encouraging, ample potential for improvements remains, including a reduction in a positive leaf area index bias, improved representations of processes that govern soil organic carbon in high latitudes, and an assessment of causes that drive the inter-model spread of gross primary productivity in boreal regions and humid tropics. The success of future model development will increasingly depend on our capacity to reduce and account for observational uncertainties.

58 GEOSCIENCES↗

Simulating water dynamics related to pedogenesis across space and time: Implications for four-dimensional digital soil mapping

Digital soil mapping (DSM) relies on machine-learning and geostatistics to represent soil property observations across space. DSM techniques are powerful but often empirical, being limited to the quality and density of point samples. Water dynamics are closely related to soil variability, and the physics that govern water movement are well known. Hydrological properties can hence be simulated by physical models through space and time, unveiling key characteristics about soils. We propose the use of hydrologic models to map soils across the surface (2D), depth (1D), and time (1D)–which provides a 4D approach to digital soil mapping (4DSM). The Distributed Hydrology Soil Vegetation Model (DHSVM) was applied to a watershed currently under pasture. Moisture sensors and wells were installed at different depths in the watershed on summit, sideslope and toeslope positions to validate the model. DHSVM simulations of soil moisture distribution and depth to saturation were performed during the hydrological year (October 2008-September 2009). Clusters of similar pixels based on soil moisture values were determined using Dynamic Time Warping (DTW) to align temporal data and K-means. Clustering was performed both seasonally and for the entire year. Temporal patterns simulated by DHSVM matched measurements given by moisture sensors and wells. Seasonal clusters differed from the annual cluster. Distinct clusters were observed for each season and with depth, showing that spatiotemporal soil variability is lost when statically assessing soils. Spatiotemporal clusters corroborated field observations of fragipan occurrence not explicitly spatially mapped by Soil Survey Geographic Database (SSURGO). If a connection can be made between water and soils, static and dynamic soil variability can be predicted using physically based hydrologic models. Hydrologic models can benefit soil mapping by enabling reliable 4D simulation of water dynamics, which are fundamental to soil variability and soil classification and directly relate to biological, physical and chemical soil processes not captured by typical soil sampling protocols.

54 ENVIRONMENTAL SCIENCES↗

Creation of an Fe 3 P Schreibersite Density Functional Tight Binding Model for Astrobiological Simulations

The mineral schreibersite, e.g., Fe 3 P, is commonly found in iron-rich meteorites and could have served as an abiotic phosphorus source for prebiotic chemistry. However, atomistic calculations of its degradation chemistry generally require quantum simulation approaches, which can be too computationally cumbersome to study sufficient time and length scales for this process. In this regard, we have created a computationally efficient semiempirical quantum density functional tight binding (DFTB) model for iron and phosphorus-containing materials by adopting an existing semiautomated workflow that represents many-body interactions by linear combinations of Chebyshev polynomials. Here, we have utilized a relatively small training set to optimize a DFTB model that is accurate for schreibersite physical and chemical properties, including its bulk properties, surface energies, and water absorption. We then show that our model shows strong transferability to several iron phosphide solids as well as multiple allotropes of iron metal. Our resulting DFTB parametrization will allow us to interrogate schreibersite aqueous decomposition at longer time and length scales than standard quantum approaches, providing for more detailed investigations of its role in prebiotic chemistry on early Earth.

36 MATERIALS SCIENCE↗

$\mathrm{DRAGON}$: A multi-GPU orbital-free density functional theory molecular dynamics simulation package for modeling of warm dense matter

As progress in electronic structure theoretical methods is made, ab initio molecular dynamics (MD) based on orbital-free density functional theory (OF-DFT) is becoming increasingly more successful at substituting the traditional, very accurate but computationally costly Kohn–Sham (KS) approach for simulations of matter at the challenging warm dense matter (WDM) regime. However, despite the significant cost alleviation of eliminating the dependence on the KS orbitals, OF-DFT MD runs require ~10 2 to 10 3 CPU cores running for days, or even weeks, for simulations of systems comprised of 10 2 to 10 3 atoms, depending on thermodynamic conditions. Here we present DRAGON, a multi-GPU OF-DFT MD code for fast and efficient simulations of WDM. With a relatively small allocation of resources (4 to 8 GPU devices) it can provide an order of magnitude speedup for simulations containing $\mathscr{O}$(10 4 ) atoms and target systems composed of $\mathscr{O}$(10 5 ) atoms at conditions within the WDM regime, which is currently outside the capabilities of CPU codes.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Scalable Truck Charging Demand Simulation for Cost-Optimized Infrastructure Planning

This project developed a scalable, high-resolution model to simulate medium- and heavy-duty (MHD) electric truck charging demand and assess its impact on grid infrastructure. Using generative modeling, simulation, and cost optimization, the project delivered an end-to-end software pipeline and a library of 96 real-world scenarios for the Dallas–Houston megaregion. We demonstrated a modular architecture for transportation and grid modeling, implemented cost-optimized infrastructure planning methods, and quantified grid capital, operational, and environmental costs across a wide range of truck electrification scenarios. The results have been adopted by major utility stakeholders and contributed to regional planning efforts.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Enabling Low-Temperature (LTP) Ignition Technologies for Multi-Mode Engines through the Development of a Validated High-Fidelity LTP Model for Predicative Simulations Tools

The goal of multi-mode engine architectures is to extend current lean-burn dilution limits with renewable fuels, which requires spark plugs to deposit high energies (hundreds of mJ) in order to initiate ignition and complete combustion. At elevated energy deposition rates, spark plugs experience increased electrode erosion and thermal losses, which ultimately shortens the spark-plug lifetime and lowers ignition efficiency. As such, in order to safeguard the efficiency gains of multi-mode concepts, new and improved ignition technologies are required. Recently, non-equilibrium low-temperature plasmas (LTP) have been shown to promote energy-efficient ignition via quenching and transport of electronically excited atoms and molecules, selective radical production and fast heating of hydrocarbon/air mixtures [1-2]. Thus, LTP is seen as a technology that can potentially improve the energy extraction efficiency of fuels, while enabling kinetically controlled combustion modes towards fuel leaner conditions to realize current DOE VTO goals of improving the sustainability of future mobility [3]. Although many previous studies have demonstrated the efficacy of plasma-assisted ignition to enhance combustion, the detailed enhancement mechanisms remain largely unknown, especially for oxygenated fuels and at elevated pressures that are most relevant to practical engine conditions. These barriers hinder the development of accurate and comprehensive numerical models that seek to describe LTP-based ignition in existing engine design software tools and methods. Current state-of-the-art simulation capabilities for LTP ignition systems are in need of improvements since they deliver qualitative results only due to important limitations of existing approaches. Firstly, validated kinetic models with elementary steps for plasma discharges in oxygenated fuel/air mixtures of relevance to the transportation sector are required. Such kinetic models do not exist at present and will be developed and validated within this project. Secondly, plasma discharges and reactive mixture ignition are multi-scale, unsteady processes requiring high-performance numerical methods and software that execute efficiently on DOE supercomputers. Such software does not exist at present and will be developed and applied to practical LTP ignition scenarios as part of this project. Thirdly, experimental databases that are tailored to serve as benchmark in support of the development of predictive computational models of LTP ignition do not exist and will be part of this project.

33 ADVANCED PROPULSION SYSTEMS↗

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↗

Transitioning from Simulation to Reality: Applying Chatter Detection Models to Real-World Machining Data

Chatter, a self-excited vibration phenomenon, is a critical challenge in high-speed machining operations, affecting tool life, product surface quality, and overall process efficiency. While machine learning models trained on simulated data have shown promise in detecting chatter, their real-world applicability remains uncertain due to discrepancies between simulated and actual machining environments. The primary goal of this study is to bridge the gap between simulation-based machine learning models and real-world applications by developing and validating a Random Forest-based chatter detection system. This research focuses on improving manufacturing efficiency through reliable chatter detection by integrating Operational Modal Analysis (OMA), Receptance Coupling Substructure Analysis (RCSA), and Transfer Learning (TL). The study applies a Random Forest classification model trained on over 140,000 simulated machining datasets, incorporating techniques like Operational Modal Analysis (OMA), Receptance Coupling Substructure Analysis (RCSA), and Transfer Learning (TL) to adapt the model for real-world operational data. The model is validated against 1600 real-world machining datasets, achieving an accuracy of 86.1%, with strong precision and recall scores. The results demonstrate the model’s robustness and potential for practical implementation in industrial settings, highlighting challenges such as sensor noise and variability in machining conditions. This work advances the use of predictive analytics in machining processes, offering a data-driven solution to improve manufacturing efficiency through more reliable chatter detection.

42 ENGINEERING↗

Augmenting a Simulation Campaign for Hybrid Computer Model and Field Data Experiments

The Kennedy and O’Hagan (KOH) calibration framework uses coupled Gaussian processes (GPs) to meta-model an expensive simulator (first GP), tune its “knobs” (calibration inputs) to best match observations from a real physical/field experiment and correct for any modeling bias (second GP) when predicting under new field conditions (design inputs). There are well-established methods for placement of design inputs for data-efficient planning of a simulation campaign in isolation, that is, without field data: space-filling, or via criterion like minimum integrated mean-squared prediction error (IMSPE). Analogues within the coupled GP KOH framework are mostly absent from the literature. Here, in this study, we derive a closed form IMSPE criterion for sequentially acquiring new simulator data for KOH. We illustrate how acquisitions space-fill in design space, but concentrate in calibration space. Closed form IMSPE precipitates a closed-form gradient for efficient numerical optimization. We demonstrate that our KOH-IMSPE strategy leads to a more efficient simulation campaign on benchmark problems, and conclude with a showcase on an application to equilibrium concentrations of rare earth elements for a liquid–liquid extraction reaction.

97 MATHEMATICS AND COMPUTING↗

Evaluation of Global Fire Simulations in CMIP6 Earth System Models

Fire is the primary form of terrestrial ecosystem disturbance on a global scale and an important Earth system process. Most Earth system models (ESMs) have incorporated fire modeling, with 19 of them submitting model outputs of fire-related variables to the Coupled Model Intercomparison Project Phase 6 (CMIP6). This study provides the first comprehensive evaluation of CMIP6 historical fire simulations by comparing them with multiple satellite-based products and charcoal-based historical reconstructions. Our results show that most CMIP6 models simulate the present-day global burned area and fire carbon emissions within the range of satellite-based products. They also capture the major features of observed spatial patterns and seasonal cycles, the relationship of fires with precipitation and population density, and the influence of the El Niño–Southern Oscillation (ENSO) on the interannual variability of tropical fires. Regional fire carbon emissions simulated by the CMIP6 models from 1850 to 2010 generally align with the charcoal-based reconstructions, although there are regional mismatches, such as in southern South America and eastern temperate North America prior to the 1910s and in temperate North America, eastern boreal North America, Europe, and boreal Asia since the 1980s. The CMIP6 simulations have addressed three critical issues identified in CMIP5: (1) the simulated global burned area being less than half of that of the observations, (2) the failure to reproduce the high burned area fraction observed in Africa, and (3) the weak fire seasonal variability. Furthermore, the CMIP6 models exhibit improved accuracy in capturing the observed relationship between fires and both climatic and socioeconomic drivers and better align with the historical long-term trends indicated by charcoal-based reconstructions in most regions worldwide. However, the CMIP6 models still fail to reproduce the decline in global burned area and fire carbon emissions observed over the past 2 decades, mainly attributed to an underestimation of anthropogenic fire suppression, and the spring peak in fires in the Northern Hemisphere midlatitudes, mainly due to an underestimation of crop fires. In addition, the model underestimates the fire sensitivity to wet–dry conditions, indicating the need to improve fuel wet-ness estimation. Based on these findings, we present specific guidance for fire scheme development and suggest a postprocessing methodology for using CMIP6 multi-model outputs to generate reliable fire projection products.

Wildfire, Earth system models↗