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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 703 records · Page 39

Stable Simulation of the Community Atmosphere Model Using Machine‐Learning Physical Parameterization Trained With Experience Replay

In recent years, machine learning (ML) models have been used to improve physical parameterizations of general circulation models (GCMs). A significant challenge of integrating ML models into GCMs is the online instability when they are coupled for long‐term simulation. We present a new strategy that demonstrates robust online stability when the physical parameterization package of an atmospheric GCM is replaced by a deep ML model. The method uses experience replay with a multistep training scheme of the ML model in which the model's own output at the previous time step is used in the training. Predicted physics tendencies in the replay buffer with the most recent errors in the training iterations are reused, making the ML model learn from its own errors. The training method reduces the gap between the offline and online environments of the ML model. The method is used to train the ML model as the physical parameterization of the Community Atmosphere Model (CAM5) with training data from the Multi‐scale Modeling Framework high resolution simulations. Three 6‐year online simulations of the CAM5 are carried out by using the ML physics package. The simulated spatial distributions of precipitation, surface temperature and zonally averaged atmospheric fields demonstrate overall better accuracy than that of the standard CAM5 and benchmark model even without the use of additional physical constraints or tuning. This work is the first to demonstrate a solution to address the online instability problem in climate modeling with ML physics by using experience replay.

54 ENVIRONMENTAL SCIENCES↗

A scalable variational method for estimating the latent infection-rate field of an outbreak

In this paper, we explore whether the infection-rate of a disease can serve as a robust monitoring variable in epidemiological surveillance algorithms. The infection-rate is dependent on population mixing patterns that do not vary erratically day-to-day; in contrast, daily case-counts used in contemporary surveillance algorithms are corrupted by reporting errors. The technical challenge lies in estimating the latent infection-rate from case-counts. Here we devise a Bayesian method to estimate the infection-rate across multiple adjoining areal units, and then use it, via an anomaly detector, to discern a change in epidemiological dynamics. We extend an existing model for estimating the infection-rate in an areal unit by incorporating a Markov random field model, so that we may estimate infection-rates across multiple areal units, while preserving spatial correlations observed in the epidemiological dynamics. To carry out the high-dimensional Bayesian inverse problem, we develop an implementation of mean-field variational inference specific to the infection model and integrate it with the random field model to incorporate correlations across counties. The method is tested on estimating the COVID-19 infection-rates across all 33 counties in New Mexico using data from the summer of 2020, and then employing them to detect the arrival of the Fall 2020 COVID-19 wave. We perform the detection using a temporal algorithm that is applied county-by-county. We also show how the infection-rate field can be used to cluster counties with similar epidemiological dynamics.

60 APPLIED LIFE SCIENCES↗

Model America - Arizona extract from ORNL's AutoBEM v1.1

Oak Ridge National Laboratory (ORNL) has developed the Automatic Building Energy Modeling (AutoBEM) software suite to process multiple types of data, extract building-specific descriptors, generate building energy models, and simulate them on High Performance Computing (HPC) resources. For more information, see AutoBEM-related publications (bit.ly/AutoBEM).Two sets of sample data are provided for 2,555,152 buildings located within the boundary of Arizona in the United States:Data (846.3MB *.csv) - minimalist list of each building (rows) for the following fields (columns) • ID - unique building ID • Centroid - building center location in latitude/longitude (from Footprint2D) • Footprint2D - building polygon of 2D footprint (lat1/lon1_lat2/lon2_...) • State_abbr - state name • Area - estimate of total conditioned floor area (ft2) • Area2D - footprint area (ft2) • Height - building height (ft) • NumFloors - number of floors (above-grade) • WWR_surfaces - percent of each facade (pair of points from Footprint2D) covered by fenestration/windows (average 14.5% for residential, 40% for commercial buildings) • CZ - ASHRAE Climate Zone designation • BuildingType - DOE prototype building designation (IECC=residential) as implemented by OpenStudio-standards • Standard - building vintage • Sample Models (114GB*.zip by county) - OpenStudio and EnergyPlus building energy models named according to IDThis data is made free and openly available in hopes of stimulating any simulation-informed use case. Data is provided as-is with no warranties, express or implied, regarding fitness for a particular purpose. We wish to thank our sponsors which include Oak Ridge National Laboratory (ORNL), U.S. Dept. of Energy’s (DOE) Building Technologies Office (BTO), Office of Electricity (OE), and Biological and Environmental Research (BER).

54 ENVIRONMENTAL SCIENCES↗

MLMOD: Machine Learning Methods for Data-Driven Modeling in LAMMPS

MLMOD is a software package for incorporating machine learning approaches and models into simulations of microscale mechanics and molecular dynamics in LAMMPS. Recent machine learning approaches provide promising data-driven approaches for learning representations for system behaviors from experimental data and high fidelity simulations. The package facilitates learning and using data-driven models for (i) dynamics of the system at larger spatial-temporal scales (ii) interactions between system components, (iii) features yielding coarser degrees of freedom, and (iv) features for new quantities of interest characterizing system behaviors. MLMOD provides hooks in LAMMPS for (i) modeling dynamics and time-step integration, (ii) modeling interactions, and (iii) computing quantities of interest characterizing system states. The package allows for use of machine learning methods with general model classes including Neural Networks, Gaussian Process Regression, Kernel Models, and other approaches. Here we discuss our prototype C++/Python package, aims, and example usage. For related papers, examples, updates, and additional information see https://github.com/atzberg/mlmod and http://atzberger.org/.

97 MATHEMATICS AND COMPUTING↗

Characterizing the Defense Hierarchy of Populus trichocarpa

The U.S. Departments of Energy and Agriculture are developing bioenergy crops as a sustainable alternative to traditional fossil fuels. Plant disease threatens this effort by inhibiting the efficient production of plant feedstocks for bioenergy. In particular, biotrophic Melampsora leaf rust pathogens can increase morbidity in Populus trichocarpa and its hybrids (aka poplars), the primary woody feedstocks for bioenergy. Controlling rust disease in plantations is thus critical to the success of the poplar bioenergy program. Current efforts to control rust disease focus on plant genetic resistance. However, with novel pathogenic variation generated by the global movement of pathogens and their hybridization, it is increasingly clear that controlling rust disease in a long-lived plant like Populus depends on our ability to understand and manage not only genes for rust resistance, but also short-lived plant microorganisms that contribute to defense against rust (aka “defense mutualists”). Our proposed research thus seeks to develop an integrative, hierarchical model of P. trichocarpa defense that integrates genetic resistance and defense mutualists. Our overarching hypothesis is that defense against Melampsora rust is biologically degenerate, with major and minor plant resistance genes, plant defense compounds, and defense mutualists within the microbiome each contributing to rust resistance under different circumstances. The specific aims of our study will test the placement of each of these factors in the defense hierarchy. Ultimately, it is our hope that disease management strategies harnessing both resistance genes and naturally occurring defense mutualists of P. trichocarpa, and an appreciation of the ecological circumstances in which each is effective, will maximize plant resistance and productivity while minimizing impacts on the surrounding ecological landscape.

59 BASIC BIOLOGICAL SCIENCES↗

Particle Receiver Models for Systems Analysis

Particle receivers are gaining importance in the field of Concentrating Solar Power (CSP) due to the high temperature that particles can achieve without degradation. Several researchers are studying the potential of this technology by means of system analyses, which need simple and light models of the system. This study presents two simple models for the particle receiver. The simplest model is a correlation obtained by fitting the results calculated with a more complex receiver model simulated in CFD. The other model is a 1D model, which is benchmarked against the same CFD results. Although both models achieve high coefficient of determination, R2, when compared to CFD results, the 1D model seems to provide more accurate results (especially during sunsets and sunrises). Both models are integrated into a tecno-economic model developed in previous work. The LCOE obtained with the 1D model is between 7% and 10% greater than the one obtained with the correlation.

González-Portillo, Luis F. (ORCID:0000000348643825↗

Techno-Economic Viability of Flexible Dispatch of Unconventional Geothermal Systems

Flexible geothermal operations could boost project returns through the allocation of improved power purchase agreements and/or exploitation of power price arbitrage opportunities. In this study, we investigated the techno-economic feasibility of variable flow rate control and time-of-day pricing in closed-loop geothermal systems. We considered U-shaped multilateral system configurations and modeled a variety of technical system parameters. These designs were simulated using a slender-body theory (SBT) model for transient heat transfer and fluid flow. This subsurface model was integrated into the flexible geothermal economic model (FGEM) tool to evaluate the overall flexible geothermal system techno-economics. Future hourly ambient temperature conditions were based on the Sup3rCC dataset. Published datasets were used for future hourly wholesale electricity prices. We analyzed four operating strategies: 1) baseload operation, 2) seasonal dispatch (high flow rate during summer and nominal flow rate during the rest of the year), 3) net generation maximization by varying flow rate to maximize net power output, and 4) revenue maximization by varying flow rate to maximize revenue. We ran all four scenarios for a multiloop configuration with 12 lateral passes, 7-km vertical depth and 87-km total drilling length. Furthermore, we assumed a 60 degrees C/km geothermal gradient and ambient temperature and wholesale electricity prices for New Mexico as a typical state location. The nominal flow rate was set to 80 kg/s. When considering drilling costs of $1,000/m and a discount rate of 7%, the generation maximization scenario resulted in the lowest levelized cost of electricity (LCOE) of ~$150/MWh. When considering project return on investment (ROI), defined as lifetime net income divided by upfront capital costs, all flexible operation scenarios performed better than the base case scenario. The highest ROI of 80% was obtained with the revenue maximization scenario. With drilling costs of $200/m and a discount rate of 5%, the generation maximization scenario resulted in LCOE of $49/MWh.

flexible geothermal↗

Facilitated transport membranes for H 2 purification from coal-derived syngas: A techno-economic analysis

A single-stage membrane process has been designed for using facilitated transport membranes (FTMs) to decarbonize the coal-derived syngas from an integrated gasification combined cycle (IGCC) power plant. The necessary process model and costing method have also been developed to assess the technical feasibility and process economics. In order to account for the carrier saturation phenomenon associated with FTMs, a homogeneous reactive diffusion model is integrated into the process model. The techno-economic study reveals that the mitigated carrier saturation upon bulk CO 2 removal can lead to appreciable increases in the CO 2 permeance and CO 2 /H 2 selectivity, which can be utilized to achieve 95% CO 2 purity and 95% H 2 recovery with a CO 2 /H 2 selectivity of 50 at the complete carrier saturation. FTMs with different facilitated transport characteristics can also be arranged in a hybrid membrane configuration to render a H 2 recovery of 99% and a cost of electricity of $\$118.5$ /MWh, which is 12.5% lower than that of the benchmark Selexol process.

42 ENGINEERING↗

A space-time adaptive finite element method with exponential time integrator for the phase field model of pitting corrosion

In this paper we propose a space-time adaptive finite element method for the phase field model of pitting corrosion, which is a parabolic partial differential equation system consisting of a phase variable and a concentration variable. A major challenge in solving this phase field model is that the problem is very stiff, which makes the time step size extremely small for standard temporal discretizations. Another difficulty is that a high spatial resolution is required to capture the steep gradients within the diffused interface, which results in very large number of degrees of freedom for uniform meshes. To overcome the stiffness of this model, we combine the Rosenbrock–Euler exponential integrator with Crank–Nicolson scheme for the temporal discretization. Moreover, by exploiting the fact that the speed of the corroding interface decreases with time, we derive an adaptive time stepping formula. For the spatial approximation, we propose a simple and efficient strategy to generate adaptive meshes that reduces the computational cost significantly. Thus, the proposed method utilizes local adaptivity and mesh refinement for efficient simulation of the corrosive dissolution over long times in heterogeneous media with complex microstructures. We also present an extensive set of numerical experiments in both two and three dimensional spaces to demonstrate efficiency and robustness of the proposed method.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Fishnet four-point integrals: integrable representations and thermodynamic limits

In this work, we consider four-point integrals arising in the planar limit of the conformal “fishnet” theory in four dimensions. They define a two-parameter family of higher-loop Feynman integrals, which extend the series of ladder integrals and were argued, based on integrability and analyticity, to admit matrix-model-like integral and determinantal representations. In this paper, we prove the equivalence of all these representations using exact summation and integration techniques. We then analyze the large-order behaviour, corresponding to the thermodynamic limit of a large fishnet graph. The saddle-point equations are found to match known two-cut singular equations arising in matrix models, enabling us to obtain a concise parametric expression for the free-energy density in terms of complete elliptic integrals. Interestingly, the latter depends non-trivially on the fishnet aspect ratio and differs from a scaling formula due to Zamolodchikov for large periodic fishnets, suggesting a strong sensitivity to the boundary conditions. We also find an intriguing connection between the saddle-point equation and the equation describing the Frolov-Tseytlin spinning string in AdS 3 × S 1 , in a generalized scaling combining the thermodynamic and short-distance limits.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

TChem-atm (v2.0.0): scalable performance-portable multiphase atmospheric chemistry

We present TChem-atm, a performance-portable approach that enables efficient simulation of chemically detailed and multiphase atmospheric chemistry on modern heterogeneous computing architectures. Unlike previous efforts that rely on architecture-specific code or focus exclusively on gas-phase chemistry, TChem-atm supports fully coupled gas–aerosol systems with execution across CPUs, NVIDIA GPUs, and AMD GPUs through the Kokkos programming model. It integrates the flexible multiphase capabilities of the Community Atmospheric Model Chemistry Package (CAMP) with the high-performance kinetic routines of TChem, and includes automatic Jacobian construction with support for a range of stiff ODE solvers. In a proof-of-concept integration with the particle-resolved model PartMC, TChem-atm reproduces the existing PartMC–CAMP implementation within solver tolerances and delivers substantial GPU speedups, especially for large particle populations. Performance benchmarks reveal substantial speedups on GPU platforms, particularly for large particle populations, with consistent results across hardware backends. TChem-atm enables performance-portable execution across CPUs and GPUs, though optimal efficiency may require modest architecture-specific tuning (e.g., team and vector sizes), with up to a twofold improvement on the NVIDIA H100. It directly supports sectional and particle-resolved host models, while modal aerosol schemes require minor adaptation to provide particle-scale quantities such as representative diameters. By enabling chemically detailed, multiphase simulations with performance portability and host-model flexibility, TChem-atm facilitates the incorporation of advanced chemistry into atmospheric models.

Díaz-Ibarra, Oscar Homero [Sandia National Laborat↗

Development of Integrated Safety and Security Models for Comprehensive Reliability and Resiliency Evaluation

The security of the electric grid and supporting energy systems is crucial to national security. One of the complexities in analyzing the security of energy systems is the safety consequences that may result from accidents. For energy systems, the goal is to ensure that they operate as intended and that any consequences are mitigated or prevented. The integration of safety and security is paramount to protecting these systems from attacks and ensuring that large consequences are prevented. This report describes an integrated safety and security methodology to evaluate cybersecurity events that can lead to large consequences. This novel approach first describes how Systems-Theoretic Process Analysis (STPA) provides a digital causal analysis for Bayesian Networks (BNs). The use of STPA causal analysis provides a systematic approach to constructing BNs that adequately model cyber scenarios that result in consequences. When combined with the technical principles described in Risk-Informed Management of Enterprise Systems (RIMES), a comprehensive risk-informed cybersecurity analysis results that allows decision-makers to prioritize systems that most impact risk.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Report on the Integration of Experimental and Modeling Data for Initial Equivalence Study of Microstructural Evolution in Irradiated LPBF 316SS

Advanced materials and manufacturing technologies are poised to improve the safety and design characteristics of nuclear technologies and meet US energy, environmental, and economic needs. In particular, metal additive manufacturing (AM) provides an opportunity to produce novel materials and component geometries, but their use is not without hurdles arising from the inherent microstructure variability that can result from the layer-by-layer build approach. Given the greater possible microstructure variability in AM materials—and the dearth of materials test reactors—it is impractical to rely solely on neutron irradiation studies to produce data for materials qualification for every possibility. This work within the Advanced Materials and Manufacturing Technologies (AMMT) Environmental Effects technical area contributes to the rapid qualification framework by developing a science-driven framework for the accelerated qualification of materials for nuclear environments. A key product of the Environmental Effects technical area of the AMMT program is the Licensing Approach with Ions and Neutrons (LAIN). This approach recognizes that whether using existing materials in new environments, newly developed materials tailored for these environments, or new manufacturing methods, the traditional decades-long approach for materials qualification does not facilitate rapid deployment. In FY 2023, the AMMT program presented a conceptual framework of specific steps to fulfill several technical challenges associated with qualifying materials for performance in radiation environments on an accelerated time frame informed by the state of the art in materials science and a review of the current regulatory landscape. The objective of this section of the Environmental Effects technical area is to critically evaluate and refine the proposed qualification framework presented under AMMT by integrating the research results of the neutron irradiations, the ion irradiations, and modeling efforts. These ongoing efforts span across Argonne National Laboratory (ANL), Idaho National Laboratory (INL), and Oak Ridge National Laboratory (ORNL) and are closely coordinated.

36 MATERIALS SCIENCE↗

Model predictive control for integrated control of air-conditioning and mechanical ventilation, lighting and shading systems

Modern buildings are increasingly automated and often equipped with multiple building services (e.g., air-conditioning and mechanical ventilation (ACMV), dynamic shading, dimmable lighting). These systems are conventionally controlled individually without considering their interactions, affecting the building’s overall energy inefficiency and occupant comfort. A model predictive control (MPC) system that features a multi-objective MPC scheme to enable coordinated control of multiple building services for overall optimized energy efficiency, indoor thermal and visual comfort, as well as a hybrid model for predicting indoor visual comfort and lighting power is proposed. The MPC system was implemented in a test facility having two identical, side-by-side experimental cells to facilitate comparison with a building management system (BMS) employing conventional reactive feedback control. The MPC system coordinated the control of the ACMV, dynamic façade and automated dimmable lighting systems in one cell while the BMS controlled the building services in the other cell in a conventional manner. The MPC side achieved 15.1–20.7% electricity consumption reduction, as compared to the BMS side. Simultaneously, the MPC system improved indoor thermal comfort by maintaining the room within the comfortable range (-0.5 < predicted mean vote < 0.5) for 98.3% of the time, up from 91.8% of the time on the BMS side. Visual comfort, measured by indoor daylight glare probability (DGP) and horizontal illuminance level at work plane height, was maintained for the entire test period on the MPC side, improving from having visual comfort for 94.5% and 85.7% of the time, respectively, on the BMS side.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Biological Response Models: Predicting Injury and Mortality of Fish During Downstream Passage through Hydropower Facilities

This report describes the U.S. Department of Energy’s HydroPASSAGE project efforts to develop and collect biological response models for integration into the Biological Performance Assessment (BioPA) toolset and the Hydropower Biological Evaluation Toolset (HBET). These models help understand how fish are likely to respond during dam passage when exposed to hydraulic and physical stressors associated with turbines and other hydropower structures. When fish pass through hydropower facilities, they may encounter several stressors, of which the three most common are collision, rapid decompression, and fluid shear. Specialized equipment has been used to develop 99 biological response models for exposure to blade strike, rapid decompression, or fluid shear. The models were gathered from the literature or developed as part of this effort and include models for 31 different species of fish that have various predicted endpoints (i.e., injury or mortality). Among these models, considerable variation in susceptibility to the stressors has been observed from one species to another, and a species’ susceptibility to one stressor does not necessarily indicate similar susceptibility to another. Although several species have been examined, it is still unclear how many other species, which may have different morphological traits, may respond to these stressors, so further examination of the different species is needed. These models can and have been applied in several different cases, often using the BioPA toolset and HBET, to better understand the potential for injury and mortality that may occur during fish passage at hydropower facilities, including specific applications, such as turbine replacement, the installation of new turbines, or changing operations of currently installed turbines. As hydropower is continually developed to meet the electricity needs of society, tools such as HBET and BioPA, used with the integrated biological response models, will aid in the development of technologies and strategies that avoid, minimize, mitigate, or manage environmental effects.

13 HYDRO ENERGY↗

System risk quantification and decision making support using functional modeling and dynamic Bayesian network

Risk-informed decision-making requires a probabilistic assessment of the likelihood of success of control action, given the system status. This paper presents a systematic state transition modeling approach integrating dynamic probabilistic risk assessment with a decision-making process using a dynamic Bayesian network (DBN) coupled with functional modeling. A functional model designed with multilevel flow modeling (MFM) technique was used to build a system state structure inferred by energy, mass, and information flow so that one can verify the developed model with respect to system functionality. The MFM model represents the causal relationship among the nodes, which captures the structure of process parameters and control units. Each node may have multiple possible states, and the DBN structured by the MFM model represents the time-domain transitions among the defined states. Furthermore, the MFM-DBN integrated state transition modeling is a white-box approach that allows one to draw the system's risk profile by updating the system states and supports the decisions probabilistically with physical inference. An example of a simple heating system has been used to illustrate this process, including decision-making support based on quantitative risk profile. For demonstrating its applicability to a complex system operational decision making, a case study of station blackout accident scenario leading to the seal loss of coolant accident in a nuclear power plant is presented. The proposed approach effectively provided the risk profile along time for each option so that the operators can make the best decision, which minimizes the plant risk.

42 ENGINEERING↗

An Overview of Electric Vehicle Load Modeling Strategies for Grid Integration Studies

The adoption of electric vehicles (EVs) has emerged as a solution to reduce greenhouse gas emissions in the transportation sector, which has motivated the implementation of public policies to promote their use in several countries. However, the high adoption of EVs poses challenges for the electricity sector, as it would imply an increase in energy demand and possible impacts on the power quality (PQ) of the power grid. Therefore, it is important to conduct EV integration studies in the power grid to determine the amount that can be incorporated without causing problems and identify the areas of the power sector that will require reinforcements. Accurate EV load patterns are required for this type of study that, through mathematical modeling, reflect both the dynamic behavior and the factors that influence the decision to recharge EVs. This article aims to present an overview of EVs, examine the different factors considered in the literature for modeling EV load patterns, and review modeling methods. EV load modeling methods are classified into deterministic, statistical, and machine learning. The article shows that each modeling method has its advantages, disadvantages, and data requirements, ranging from simple load modeling to more accurate models requiring large datasets.

Computer Science↗