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At least 919 records · Page 51

Mechanism Across Scales: A Holistic Modeling Framework Integrating Laboratory and Field Studies for Microbial Ecology

Over the last century, leaps in technology for imaging, sampling, detection, high-throughput sequencing, and -omics analyses have revolutionized microbial ecology to enable rapid acquisition of extensive datasets for microbial communities across the ever-increasing temporal and spatial scales. The present challenge is capitalizing on our enhanced abilities of observation and integrating diverse data types from different scales, resolutions, and disciplines to reach a causal and mechanistic understanding of how microbial communities transform and respond to perturbations in the environment. This type of causal and mechanistic understanding will make predictions of microbial community behavior more robust and actionable in addressing microbially mediated global problems. To discern drivers of microbial community assembly and function, we recognize the need for a conceptual, quantitative framework that connects measurements of genomic potential, the environment, and ecological and physical forces to rates of microbial growth at specific locations. We describe the Framework for Integrated, Conceptual, and Systematic Microbial Ecology (FICSME), an experimental design framework for conducting process-focused microbial ecology studies that incorporates biological, chemical, and physical drivers of a microbial system into a conceptual model. Through iterative cycles that advance our understanding of the coupling across scales and processes, we can reliably predict how perturbations to microbial systems impact ecosystem-scale processes or vice versa. We describe an approach and potential applications for using the FICSME to elucidate the mechanisms of globally important ecological and physical processes, toward attaining the goal of predicting the structure and function of microbial communities in chemically complex natural environments.

59 BASIC BIOLOGICAL SCIENCES↗

Global Sensitivity Analysis of a Reactive Transport Model for Mineral Scale Formation During Hydraulic Fracturing

Injection of water-based hydraulic fracturing fluid (HFF) into tight shale gas/oil formations can increase formation permeability and enhance production rates, but this process frequently causes mineral scale formation that can occlude pore space and hinder flow. To identify the most important factors that control the formation of mineral scales, we applied a novel global sensitivity analysis method—distance-based generalized sensitivity analysis (DGSA)—to a reactive transport model (RTM) that was previously built and calibrated to simulate precipitation of barite [BaSO4] and iron (hydr)oxide [Fe(OH) 3 ] in shale matrices and on fracture surfaces. Reactive transport simulations were run with model parameters randomly sampled based on assigned uncertainties. Modeling results for barite and Fe(OH)3 formation were clustered using machine-learning algorithms. A list of ranked critical input parameters was obtained after statistical quantification of cumulative distribution functions of input parameters. We found that barite formation is most sensitive to the rate of sulfate ion generation, which is determined by the pyrite dissolution rate coefficient and oxidant availability. In addition, barite formation is sensitive to the initial amounts of barite in HFF and shale, followed by barite thermodynamics/kinetics. For Fe(OH) 3 formation, the ranked factors are Fe(OH)3 precipitation rate coefficients, initial HFF pH, initial Fe(OH) 3 amount in HFF, and oxidant availability. Overall, our results provide insights into managing mineral scale formation during hydraulic fracturing to enhance production. Meanwhile, this study serves as an example of global sensitivity analysis of RTMs using the efficient, straightforward, and open-source DGSA method.

58 GEOSCIENCES↗

Medium-Scale Methanol Pool Fire Model Validation

In this work, medium scale (30 cm diameter) methanol pool fires were simulated using the latest fire modeling suite implemented in Sierra/Fuego, a low Mach number multiphysics reacting flow code. The sensitivity of model outputs to various model parameters was studied with the objective of providing model validation. This work also assesses model performance relative to other recently published large eddy simulations (LES) of the same validation case. Two pool surface boundary conditions were simulated. The first was a prescribed fuel mass flux and the second used an algorithm to predict mass flux based on a mass and energy balance at the fuel surface. Gray gas radiation model parameters (absorption coefficients and gas radiation sources) were varied to assess radiant heat losses to the surroundings and pool surface. The radiation model was calibrated by comparing the simulated radiant fraction of the plume to experimental data. The effects of mesh resolution were also quantified starting with a grid resolution representative of engineering type fire calculations and then uniformly refining that mesh in the plume region. Simulation data were compared to experimental data collected at the University of Waterloo and the National Institute of Standards and Technology (NIST). Validation data included plume temperature, radial and axial velocities, velocity temperature turbulent correlations, velocity velocity turbulent correlations, radiant and convective heat fluxes to the pool surface, and plume radiant fraction. Additional analyses were performed in the pool boundary layer to assess simulated flame anchoring and the effect on convective heat fluxes. This work assesses the capability of the latest Fuego physics and chemistry model suite and provides additional insight into pool fire modeling for nonluminous, non-sooting flames.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

CFD-DEM Modeling of Autothermal Pyrolysis of Corn Stover with a Coupled Particle- and Reactor-Scale Framework

Autothermal operation of fast pyrolysis is an efficient process-intensification technique wherein exothermic oxidation reactions are used to overcome the heat-transfer bottleneck of conventional pyrolysis. The development of accurate, reliable modeling toolsets is imperative to generating a deeper understanding of biomass autothermal pyrolysis systems to support scale-up and industrial deployment. This modeling effort describes the development of single-particle and reactor models which incorporate detailed reaction schemes and simultaneous exothermic oxidation reactions. The particle-scale model was parameterized for corn stover feedstock with particle morphology, density, ash content, and biopolymer composition, all of which impact the emergent conversion characteristics during pyrolysis. Results were then used to parameterize a reactor-scale autothermal pyrolysis model, which was developed using a coarse-grained computational fluid dynamic-discrete element method. The simulation results compared well with experimental results, with the predicted bio-oil, light gas, and biochar yield within 3.0 wt% of the experimental yields. Further analyses were performed to test the influence of equivalence ratio, biomass injection position, and particle size distribution on autothermal pyrolysis. The analysis of the physio-chemical properties of the fluid and solid phase inside the reactor and at the reactor outlet help reveal important process interactions of autothermal pyrolysis.

BIOMASS FUELS,INORGANIC, ORGANIC, PHYSICAL, AND AN↗

Advanced surrogate model for electron-scale turbulence in tokamak pedestals

We derive an advanced surrogate model for predicting turbulent transport at the edge of tokamaks driven by electron temperature gradient (ETG) modes. Our derivation is based on a recently developed sensitivity-driven sparse grid interpolation approach for uncertainty quantification and sensitivity analysis at scale, which informs the set of parameters that define the surrogate model as a scaling law. Our model reveals that ETG-driven electron heat flux is influenced by the safety factor q, electron beta β e and normalized electron Debye length λ D , in addition to well-established parameters such as the electron temperature and density gradients. To assess the trustworthiness of our model's predictions beyond training, we compute prediction intervals using bootstrapping. The surrogate model's predictive power is tested across a wide range of parameter values, including within-distribution testing parameters (to verify our model) as well as out-of-bounds and out-of-distribution testing (to validate the proposed model). Overall, validation efforts show that our model competes well with, or can even outperform, existing scaling laws in predicting ETG-driven transport.

fusion plasma↗

An open source analysis framework for large-scale building energy modeling

Full integration of building energy modelling into the design and retrofit process has long been a goal of building scientists and practitioners. However, significant barriers still exist. Among them are the lack of available: (1) configurable technology stacks for performing both small- and large-scale analyses, (2) different classes of algorithms compatible with common design workflows, and (3) analysis tools for effectively visualizing large-scale simulation results. This article discusses the OpenStudio® Analysis Framework: a scalable analysis framework for building energy modelling that was developed to overcome the three barriers listed above. The framework is open-source and scalable to facilitate wider adoption and has a clearly defined application programming interface upon which other applications can be built. It runs on high-performance computing systems, within cloud infrastructure, and on laptops, and uses a common workflow to enable different classes of algorithms. Lessons learned from previous development efforts are also discussed.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Performance Evaluation of Different Parallel Programming Models in SCALE-Shift Sequences for Criticality and Shielding Applications [Abstract]

The SCALE code system has been widely used for nuclear criticality safety, reactor physics, radiation shielding, source term generation, and inventory analyses by researchers, industry, and regulatory bodies. Although limited support for shared- and distributed-memory parallel processing was introduced via C++ threading, OpenMP, and MPI, a hybrid parallel programming model with both distributed- and shared-memory parallelism has not been fully supported in the SCALE code system.

Nuclear Criticality Safety Program (NCSP)↗

GrainPaint: A multi-scale diffusion-based generative model for microstructure reconstruction of large-scale objects

Simulation-based approaches to microstructure generation can suffer from a variety of limitations, such as high memory usage, long computational times, and difficulties in generating complex geometries. Generative machine learning models present a way around these issues, but they have previously been limited by the fixed size of their generation area. Here, we present a new microstructure generation methodology leveraging advances in inpainting using denoising diffusion models to overcome this generation area limitation. We show that microstructures generated with the presented methodology are statistically similar to grain structures generated with a kinetic Monte Carlo simulator, SPPARKS.

36 MATERIALS SCIENCE↗

Scale-Up and Modeling Efforts Using an Omniphobic Surface Treatment for Mitigating Solids Deposition

Abstract Gas hydrates, waxes and asphaltenes represent some of the most significant flow assurance challenges, especially in subsea lines, where treatment options can be limited. Currently, complete avoidance is the primary strategy for hydrate management, while chemical or mechanical flushing/pigging may be utilized for other solids. Each system must also be treated with individualized solutions, as there have been no proved one-size-fits-all technologies demonstrated to date. As an alternative to constant chemical injection or thermodynamic controls such as insulation or heating, a robust omniphobic surface treatment material has been developed which has been shown in previous studies to significantly reduce the adhesion of flow assurance solids, resulting in lower risk for deposition and plugging of gas hydrates, waxes, and asphaltenes. As part of a Department of Energy study, laboratory scale tests were performed on a variety of apparatuses ranging from micromechanical force (micron scale) to laboratory flow loop testing (meter scale). While the results from these tests have been promising, there can be some disconnects between lab-scale observations and field-scale testing. Several factors can result in discrepancies between small-scale bench-top studies and deployment-scale efforts. These include flow conditions (Reynolds number, flow regime), chemistry (synthetic vs. crude oils, gas composition, and additives), physical differences (pipeline material, size, and geometry), etc. This work will describe the actions taken to better understand the deployment and performance of a material such as this omniphobic surface treatment in field scenarios, and to build confidence for deployment in a production scenario. These efforts include modeling field production scenarios using models developed from lab observations, application of the material to field-scale equipment to better understand application challenges, and expanded survivability and longevity testing. Understanding the bridge between laboratory testing and full-scale deployment allows for better technique and risk mitigation for field scale testing.

03 NATURAL GAS↗

Evaluating Pretreatment Strategies with Modeling for Reducing Scaling Potential of Reverse Osmosis Concentrate: Insights from Ion Exchange and Activated Alumina

Reverse osmosis concentrate (ROC) treatment is critical for enhancing water recovery and minimizing concentrate volume for disposal, especially in regions facing water scarcity. This study investigates the application of ion exchange (IX) resins and activated alumina (AA) as pretreatment strategies to mitigate scaling in ROC due to high concentrations of total dissolved solids, hardness (Ca 2+ and Mg 2+ ), and silica. Through a series of Langmuir isotherms, continuous column experiments, and model simulation, two types of strong acid cation IX resins and three types of strong base anion IX resins alongside three types of AA were evaluated. Results indicate that AA exhibits superior performance in silica removal, achieving up to a 65% reduction and maintaining performance for up to 800 bed volume without reaching saturation. Model simulation of a secondary reverse osmosis treating ROC after the IX and AA pretreatment indicated an additional water recovery of ~70% using antiscalants. This study demonstrates the potential for achieving higher water recovery while also identifying opportunities for pretreatment improvement. Challenges such as the limited IX capacity treating ROC, which requires frequent regeneration and increases operational costs, along with the restricted regeneration capacity of AA, underscore the importance of innovation. These findings emphasize the critical need for developing advanced materials and optimized strategies to further enhance the efficiency of ROC treatment processes.

activated alumina↗

Scaling open-weight large language models for hydropower regulatory information extraction: A systematic analysis

Information extraction from regulatory and technical documents using large language models (LLMs) involves practical trade-offs between extraction quality and computational cost. We evaluate eight open-weight LLMs spanning 0.6B–70B parameters on hydropower licensing documents and report deployment-oriented evidence under a unified extraction schema and evaluation protocol. Across the model set, we observe clear scale-dependent trends in both baseline extraction quality and the effectiveness of reflective reasoning (self-checking) under our fixed-prompt, no-augmentation setting. Mid-scale models often provide a favorable balance of accuracy and efficiency, whereas the smallest models show limited or inconsistent gains from the reasoning variants tested. Larger models achieve the highest overall F1 scores but incur substantially greater compute and infrastructure requirements. We further find that reliability failure modes can distort conventional metrics in this domain: in particular, high recall can coincide with systematic extraction errors when models fabricate values for fields that are absent from the source text, underscoring the importance of conservative null handling and evidence-grounded evaluation. Overall, our study provides a reproducible resource–performance comparison for open-weight LLM-based extraction in hydropower regulatory documentation and offers practical guidance for model selection under different deployment constraints.

Evaluation protocol↗

Eagle Behavior and Risk Modeling for Wind Energy Webinar

NREL presents recent progress in the development and validation of new eagle behavioral models, highlighting applications for wind-plant siting and operations. This webinar features talks focused on three areas: atmospheric modeling across the spatiotemporal scales of interest, facility-scale behavioral modeling, and turbine-scale data-driven behavioral modeling. A final presentation demonstrates micrositing as an application of our completely open-source analysis framework.

agent-based movement model↗

Direct numerical simulation of supercritical oxy-methane mixing layers with CO 2 substituted counterparts

Direct numerical simulations (DNS) of temporally developing, three dimensional, CH 4 /CO 2 , CH 4 /O 2 and CO 2 /O 2 mixing layers, are conducted at a supercritical pressure of 300 atm. To effectively model the supercritical regime, the employed formulation includes the compressible form of the governing equations, the cubic Peng-Robinson equation of state and a generalized formulation for heat and mass flux vectors derived from non-equilibrium thermodynamics and fluctuation theory. A linear inviscid stability analysis is also performed for each case, to determine its most unstable wavelength. Flow visualizations reveal the presence of high density gradient magnitude regions for all three mixing layers, with conditional averages indicating increased presence of heavier fluid species within these regions. No significant departures are observed from perfect gas behavior, with compressibility factors very close to unity for all three mixing cases. Applicability of presumed probability density function methods (PDF) is examined for the three supercritical mixing layers. An a priori analysis is also conducted to investigate various simplifying assumptions employed in modeling various subgrid scale (SGS) flux models. Two additional terms are identified in the large eddy simulations (LES) equations, the gradient of SGS contribution of pressure in the momentum equation and the gradient of SGS contribution of heat flux in energy equation, whose magnitudes are similar and comparable with their respective resolved terms. The performance of the scale similarity model to represent these additional terms is investigated. Lastly, the performance of Smagorinsky, gradient and scale similarity models are also investigated.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Developing And Scaling an OpenFOAM Model to Study Turbulent Flow in a HFIR Coolant Channel

Improving the understanding of how computational fluid dynamics (CFD) direct numerical simulations (DNS) of flows in the High Flux Isotope Reactor (HFIR) perform when run in parallel using the high performance computing (HPC) platform Summit at the Oak Ridge Leadership Computing Facility (OLCF) is of particular importance to boost the computational tools used to support HFIR conversion to low enriched fuel (LEU). Evaluation of scaling performance was driven by the increasing importance of graphics processing unit (GPU) usage in HPC, which is becoming the standard for modern supercomputers such as Summit. The desired results are to obtain a strong positive correlation between the computational resources dedicated to a problem and the relative speed-up of the simulation in comparison to a benchmark. This capability will allow substantially improvement in HFIR flow analytical capabilities, specifically when predicting turbulence properties at high Reynolds numbers. The study leverages previous simulation results performed with code PHASTA (finite element) on HPC platforms Cori (NERSC) and Theta (ALCF) [1] with computing options provided in the computing platform OpenFOAM (finite volume) at OLCF. Transitioning from PHASTA to OpenFOAM will (1) eliminate dependence on third-party software for mesh generation and manipulation, (2) reduce resource needs by employing modern architectures, and (3) build expertise for future modeling of HFIR-specific problems like heat transfer in involute geometry, entrance effects, flow structure in channel corners, and so on—all important issues when defining the available thermal margins in the transition to LEU. CPUs and GPUs differ significantly in their architecture and utilization, as discussed in the literature [2]. The most important differences are in the approach to computations and their memory. A single GPU contains a large quantity of cores, enabling it to perform with a much higher throughput than a CPU, but execution requires a different approach. GPU codes execute instructions using the Single-Instruction Multiple-Thread (SIMT) approach in which a single instruction is used for groups of threads called warps. A warp typically consists of 32 threads which must execute the same set of instructions, although on separate threads. Alternately, a CPU has far fewer cores that are much more flexible in their operation, excelling at quickly performing more complex serial computations. This is why GPUs have greater throughput when properly utilized. The second important difference is seen when comparing their memory spaces. Limited memory allocations and CPU–GPU communications cause a significant bottleneck in GPU-accelerated programs. Further study was required to properly take advantage of GPU resources. A comprehensive analysis of code performance and the model-specific features of turbulence constitutes the core of this work. In this study, a DNS simulation of HFIR channel turbulence was performed with the finite volume CFD code OpenFOAM v2112 and CUDA v11.0 on Red Hat Enterprise Linux v8.2. The OpenFOAM installation had AMGx integrated to enable GPU acceleration and utilizes the PETSc4FOAM library. The computational resources and the problem size were scaled on CPU and CPU + GPU architectures to gain a better understanding of the performance of a DNS problem on modern computing hardware. The study aimed to analyze the scaling of the code exclusively on CPUs and then to examine the scaling of the codes with GPU acceleration enabled. Scaling studies included CPU and GPU acceleration on a mesh of varying resolution to analyze the impact of problem size relative to computational resources. In the course of preparing the GPU configuration on Summit, mainly using the AMGX solvers, difficulties were encountered stemming from constant changes resulting from extensive ongoing development activities and the changing environment. This resulted in the inability to complete the GPU portion of the work. The code was compiled and tested, but production runs to assess acceleration were not performed because the used discretional compute time allocation expired as year-end approached. The Summit HPC platform is scheduled for decommissioning in 2024, making it unattractive for future use with Nvidia-based GPUs. Therefore, the work will be moved onto NERSC machines in FY24. An application was prepared and submitted, and sufficient node-hours were awarded to continue the research in the next calendar year. This report summarizes work performed thus far, which mostly focused on CPU OpenFOAM computing.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

Modular hybrid modeling to increase efficiency, explore structural uncertainty, and allow multidimensional complexity scaling in land surface models

Land surface models (LSMs) are indispensable tools for predicting hydrologic extremes, as well as a particularly uncertain component of Earth system models that has stubbornly resisted the convergence in projections over several successive generations of model intercomparisons. This uncertainty in LSMs is poorly quantified and poorly attributed to specific processes, which has hampered efforts to focus research in reducing uncertainty. This has resulted from sparse sampling of the possible uncertainty space—which is high-dimensional and has contributions from parametric, structural, initial, and boundary condition uncertainties—as an artifact of CMIP-type ensembles of opportunity and limitations inherent in observational benchmarks. A new approach is needed to understand and reduce this uncertainty, based around individual LSMs that can represent the breadth of assumptions represented in current CMIP-type efforts, while at the same time exploring that uncertainty in a systematic way, confronting multiple types of observations, and where justified, replacing process representations with ML-driven emulators. We propose an approach of modular hybrid modeling to address these challenges.

58 GEOSCIENCES↗

Evaluating simplifications of subsurface process representations for field-scale permafrost hydrology models

Abstract. Permafrost degradation within a warming climate poses a significant environmental threat through both the permafrost carbon feedback and damage to human communities and infrastructure. Understanding this threat relies on better understanding and numerical representation of thermo-hydrological permafrost processes and the subsequent accurate prediction of permafrost dynamics. All models include simplified assumptions, implying a tradeoff between model complexity and prediction accuracy. The main purpose of this work is to investigate this tradeoff when applying the following commonly made assumptions: (1) assuming equal density of ice and liquid water in frozen soil, (2) neglecting the effect of cryosuction in unsaturated freezing soil, and (3) neglecting advective heat transport during soil freezing and thaw. This study designed a set of 62 numerical experiments using the Advanced Terrestrial Simulator (ATS v1.2) to evaluate the effects of these choices on permafrost hydrological outputs, including both integrated and pointwise quantities. Simulations were conducted under different climate conditions and soil properties from three different sites in both column- and hillslope-scale configurations. Results showed that amongst the three physical assumptions, soil cryosuction is the most crucial yet commonly ignored process. Neglecting cryosuction, on average, can cause 10 %–20 % error in predicting evaporation, 50 %–60 % error in discharge, 10 %–30 % error in thaw depth, and 10 %–30 % error in soil temperature at 1 m beneath the surface. The prediction error for subsurface temperature and water saturation is more obvious at hillslope scales due to the presence of lateral flux. By comparison, using equal ice–liquid density has a minor impact on most hydrological metrics of interest but significantly affects soil water saturation with an averaged 5 %–15 % error. Neglecting advective heat transport presents the least error, 5 % or even much lower, in most metrics of interest for a large-scale Arctic tundra system without apparent influence caused by localized groundwater flow, and it can decrease the simulation time at hillslope scales by 40 %–80 %. By challenging these commonly made assumptions, this work provides permafrost hydrology scientists an important context for understanding the underlying physical processes, including allowing modelers to better choose the appropriate process representation for a given modeling experiment.

54 ENVIRONMENTAL SCIENCES↗

Non-LWR Fuel Cycle Scenarios for SCALE and MELCOR Modeling Capability Demonstration

To assess the modeling and simulation capabilities for radionuclide characterization, criticality, and shielding in the nuclear fuel cycle of non-light–water reactor (LWR) technologies, the US Nuclear Regulatory Commission (NRC) initiated a collaborative project between the NRC, Sandia National Laboratories (SNL), and Oak Ridge National Laboratory (ORNL) with the goal to demonstrate capabilities of MELCOR and SCALE to calculate accident scenarios in all stages of the nuclear fuel cycle for relevant non-LWRs. The first project task was to develop representative nuclear fuel cycles and identify potential hazards and accident scenarios in the individual fuel cycle stages based on publicly available information. Because the nuclear fuel cycle is not established for any non-LWR concept, many assumptions were made, and it is anticipated that the details of the fuel cycles will eventually look different.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Multiscale Aerosol Modeling Across Space and Composition (Final Report)

The objective of this project was to harness the capabilities of our unique particle-resolved aerosol model PartMC as an integrating tool between models and measurements across scales. This particle-resolved model explicitly resolves aerosol aging processes that must be approximated in large-scale models, making it ideal for quantifying structural uncertainty and rigorously deriving simplified parameterizations (“coarse graining”) to be used in large-scale models. It also directly connects with laboratory and field measurements at both particle and bulk scales. The significant accomplishments of this project are as follows: 1. Advancing the state of the art in particle-resolved modeling; 2. Connecting modeling with ASR/ARM measurements; 3. Bridging from the process level to aerosol impacts on the global scale; 4. Community engagement through leading and participating in ASR program activities and publishing a review paper on aerosol mixing state that synthesizes experimental and modeling perspectives.

58 GEOSCIENCES↗