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Extension of Virtual Test Bed Advanced Modeling and Simulation Capabilities for Fusion Energy

The National Reactor Innovation Center (NRIC) was established to accelerate the deployment of novel reactor concepts. This is achieved by providing physical and virtual spaces for building and testing reactor experiments. The Virtual Test Bed (VTB) represents the virtual counterpart to the physical test beds. It is a collaboration with the Department of Energy’s (DOE) Nuclear Energy Advanced Modeling and Simulation (NEAMS) program with the mission to accelerate the deployment of advanced reactors by facilitating the adoption of advanced modeling and simulation (M&S) tools developed by the DOE. This mission has been carried out by the VTB since 2020 by hosting and featuring dozens of advanced fission nuclear reactor models developed by national laboratories and academia. The charter of the NRIC’s definition of advanced reactors also includes fusion nuclear reactors. As the tools developed by the NEAMS program are increasingly used for modeling fusion energy devices, there is an increasing need to host fusion reactor models on the VTB repository. The VTB will be extended in 2024 to support fusion energy modeling and simulation.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY

Data for Zheng et al. (2025), "AquaMEND: Reconciling multiple impacts of salinization on soil carbon biogeochemistry"

Soil salinization, exacerbated by climate change, poses a global threat to coastal ecosystems and soil function. Salinity affects soil carbon cycling by directly impacting microbial activity and indirectly altering soil physicochemical properties, but current models inadequately represent these complexities. This dataset contains the observational and modeling data from Zheng et al. (2025), which described a process-based modeling framework that couples soil solution chemistry with microbial carbon cycling reactions to study the impacts of soil salinization. This conceptual model is implemented numerically into the open-source geochemical program PHREEQC 3.0 (Parkhurst and Appelo, 2013). This dataset consists of: - Figure2_AquaMEND_salinity_buffer: Contains model simulation outputs to assess the impact of three different cation exchange and surface complexation processes on salinity buffering (Fig. 2 from Zheng et al. 2025). - Figure3_Salinity_function: Contains salinity function fitting for literature data (Fig. 3 from Zheng et al. 2025). - Figure4_AquaMEND_microbial_mechanisms: Contains model simulation outputs for testing various microbial process-based hypotheses related to soil salinization, including microbial mortality, carbon use efficiency (CUE), extracellular enzyme activity, and other microbial mechanisms (Fig. 4 from Zheng et al. 2025). - Figure5_AquaMEND_Redox: Contains on model simulation outputs to evaluate shifts among key redox processes, such as aerobic respiration, sulfate reduction, and methanogenesis (Fig.5 from Zheng et al. 2025). - Figure6_AquaMEND_sorption: Contains on model simulation outputs for investigating the effects of salinity on dissolved organic matter (DOM) sorption and desorption processes (Fig. 6 from Zheng et al. 2025). - Figure7_AquaMEND_process_couple: Contains on model simulation outputs for exploring coupled biotic-abiotic processes and their interactions (Fig. 7 from Zheng et al. 2025). - data: Includes datasets used to develop salinity response functions and evaluate salinity buffering capacity. Datasets for MEND model calibration. - database: Contains the `.dat` file required by PHREEQC for model execution. - README.md: A Markdown plain text file describing the computational tools and directories. Files are a mixture of plain text CSV (comma-separated value) and plain text *.dat files written by the model; no special software is required to read them.

EARTH SCIENCE > AGRICULTURE > SOILS > SOIL SALINIT

Enhancing Modeling and Simulation for Effective Protection Strategies

This report was created by Sandia National Laboratories (SNL) to document the principles and methodology of performance data collection and integration with modeling and simulation tools to better facilitate the performance evaluation of physical protection systems (PPS). Results and conclusions from the use of modeling and simulation tools are only as good as the data employed by the tools when conducting analysis. Acquiring the performance testing data necessary to ensure effective evaluation can be a complex and sometimes daunting process. It is the desire of the organization to provide guidance that eases the burdens associated with pursuit of these objectives. This document draws heavily upon longstanding principles of systems engineering that have been developed and employed by SNL in the discipline of security since the 1970s. The scope of this document is constrained to the testing of system components and integration of data that is applicable within the context of PPS performance analysis using two tools that have been developed by SNL, PathTrace© and Scribe3D©. For guidance related to testing and evaluation more broadly, the manuals and reports referenced by this document can be consulted.

42 ENGINEERING

Modeling and Simulation to Support Current and Advanced Reactors : Thermal Hydraulics

Presentation on thermohydraulic modeling and simulation capabilities in support of current and advanced reactors. The presentation includes information on the capabilities of RELAP5-3D, MOOSE and the experimental testbed for this purpose. This presentation is intended for a Taiwan delegation that will be visiting INL in August 2024.

42 ENGINEERING

CHARMM-GUI Bicelle Builder : An Extension of Membrane Builder for Modeling and Simulation of Bicelle Systems

Membrane mimetics, such as detergent micelles, nanodiscs, and amphipol complexes, which can provide membrane-like environments while retaining small and soluble features, have been utilized to study membrane proteins. A bicelle, composed of varying lipids and detergents, is a useful membrane mimetic because the lipid-to-detergent ratio, the q-value, can be adjusted to alter the properties of the aggregate, including the thickness and size of the bicelle. However, building a bicelle model for modeling and simulation studies requires nontrivial efforts, even for experts. We introduce CHARMM-GUI Bicelle Builder, a web-based platform that can generate various all-atom bicelle systems via a graphical user interface with all available lipids and detergents in Membrane Builder. To illustrate and validate Bicelle Builder with practical systems, we have modeled and simulated pure bicelles consisting of 1,2-dimyristoyl-sn-glycero-3-phosphocholine (DMPC) lipids with 1,2-dihexanoyl-sn-glycero-3-phosphocholine (C6DHPC) detergents and protein–bicelle complexes, composed of DMPC with C6DHPC, foscholine-10 (FOS10), and lysophosphatidylcholine-12 (LPC12) detergents. Our simulation results indicate that Bicelle Builder can generate reliable and robust bicelle models with and without proteins that retain DMPC bilayer characteristics. Bicelle Builder is expected to help researchers better understand not only bicelles themselves but also atomistic-level structures of protein–bicelle complexes that are often difficult to access through experimental approaches.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH

Finding Real Uncertainties From Physical Simulations

Modeling strong gravitational lenses is computationally expensive for the complex data from modern and next-generation cosmic surveys. Deep learning has emerged as a promising approach for finding lenses and predicting lensing parameters, such as the Einstein radius. Mean-variance Estimators (MVEs) are a common approach for obtaining aleatoric (data) uncertainties from a neural network prediction. However, neural networks have not been demonstrated to perform well on out-of-domain target data successfully - e.g., when trained on simulated data and applied to real, observational data. In this work, we perform the first study of the efficacy of MVEs in combination with unsupervised domain adaptation (UDA) on strong lensing data. The source domain data is noiseless, and the target domain data has noise mimicking modern cosmology surveys. We find that adding UDA to MVE increases the accuracy on the target data by a factor of about two over an MVE model without UDA. Including UDA also permits much more well-calibrated aleatoric uncertainty predictions. Advancements in this approach may enable future applications of MVE models to real observational data.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS

Transient Modeling and Simulation of a Generic Stable Salt Reactor

A SAM system-level model of a generic stable salt reactor has been developed to investigate thermal-hydraulic behavior and safety performance under steady and transient conditions. The model integrates information generated from a reactor physics analysis using PROTEUS and PERSENT, and a computation fluid dynamics (CFD) analysis using STAR-CCM+. A loose, iterative coupling scheme between PROTEUS and SAM is implemented to calculate the equilibrium power and temperature distributions in the steady-state critical core condition. The converged steady-state model is then used in PERSENT to calculate the four reactivity feedback temperature coefficients (Doppler, fuel density, coolant density, and core radial expansion) and kinetic parameters that are needed in SAM to model the temperature feedback effects in transient simulations. Within the fully enclosed liquid fuel pins, natural convection is the dominant heat transfer mechanism. The STAR-CCM+ model of the fuel pin considers conjugate heat transfer from the liquid fuel salt to the pin cladding and external reactor coolant. The CFD results of the axial and radial temperature profiles are used to empirically determine an effective fuel salt thermal conductivity in the SAM fuel pin model so that the temperatures predicted by the SAM model match as closely as possible the CFD results. In the central region of the fuel pin, the effective thermal conductivity is as high as similar to 60 times the physical fuel salt thermal conductivity. The whole-plant SAM model is then used to simulate an unprotected station blackout transient. The results of this simulation showed that the large negative fuel axial expansion reactivity feedback reduces fission power to similar to 2.4% nominal power. The core is cooled by natural circulation, which removes heat in the core to the emergency heat removal system, and ultimately, to the ambient. However, peak fuel salt and cladding temperatures can potentially reach as high as 1500 K, albeit briefly, if the shutdown mechanism fails to operate.

stable salt reactor; transient simulations; system

Recent Weakening of the Global Radiative Feedback

Earth's climate stability, characterized by the global radiative feedback parameter (𝜆), varies decadally due to changing surface temperature patterns. Recent variations in 𝜆 are poorly understood as coordinated model simulations typically end in 2014. We apply a convolutional neural network trained on climate model simulations to observation-based surface temperature reconstructions to estimate variations in 𝜆 up to 2025. We find that 𝜆 reached a minimum (maximum stability) around the mid 1990s (𝜆 ≃ −3 Wm −2 /K), but has since weakened significantly (𝜆 ≃ −2 Wm −2 /K). We confirm these results with climate model simulations extended to 2022. The recent 𝜆 weakening is not significantly affected by El Niño Southern Oscillation or Pacific Decadal Oscillation. Attribution reveals that warming in the subtropical Northeast Pacific is an important driver of the recently weakened feedback, confirmed by targeted experiments in E3SMv2. Our approach enables near real-time monitoring of Earth's climate stability.

54 ENVIRONMENTAL SCIENCES

Coupled Induction Machine and HVAC Models for Simulating HVAC Performance Considering Grid Dynamics in Buildings

This paper presents the development of novel models that integrate induction machines with HVAC equipment, such as pumps, heat pumps, and chillers, to analyze the impact of electrical parameters on the operational performance of thermo-fluid systems. The proposed model employs a coupling technique that captures the dynamic interactions between induction machines and HVAC systems. By integrating electrical, thermal, and mechanical dynamics, the models provide a comprehensive framework for simulating real-world scenarios, including interactions with the electrical grid. This achievement was made possible through the development of a Computationally Efficient and Accurate Induction Machine (CEAIM) model. Implemented using the equation-based Modelica language, the CEAIM model has been validated against experimental results, manufacturer data sheets, and various operating conditions. Its performance has been compared with existing induction machine models in the Modelica Standard Library (MSL), demonstrating superior accuracy and computational efficiency. The CEAIM model predicts torque, speed, and power consumption with a coefficient of determination (R 2 ) ranging from 0.98 to 1 and a coefficient of variation of root mean square error (CVRMSE) between 0.27% and 6.67%. Additionally, CEAIM scales more efficiently than conventional MSL models, with a slower computational growth rate in large-scale simulations. After thorough validation of the CEAIM model, it was coupled with HVAC equipment as this approach provides a detailed multi-dimensional view of capturing electrical transients and mechanical performance. To support this, a case study was conducted to showcase its capabilities.

24 POWER TRANSMISSION AND DISTRIBUTION

All-Atom Modeling and Simulation of Biopolymer Interface: Dual Role of Antifouling Polymer Brushes

Antifouling polymer brushes are well-known for their exceptional resistance to unwanted protein adsorption. While experimental studies have extensively characterized protein–polymer brush interactions, computational investigations remain limited, largely due to the challenges in accurately modeling and integrating these complex, multicomponent systems without resorting to oversimplification. To address this challenge, this study presents one of the most comprehensive and realistic model systems to date, comprising the substrate, grafted polymers, and proteins. Our work interprets the interactions between polymer brush and protein based on realistic modeling without simplification. In particular, this study utilizes molecular modeling and simulation of polycationic and polyzwitterionic brushes─poly(dimethylaminoethyl methacrylate) (PDMAEMA), poly(2-(N-oxide-N,N-dimethylamino)ethyl methacrylate) (PNOMA), and poly(2-(N-3-sulfopropyl-N,N-dimethylammonium)ethyl methacrylate) (PSBMA)─grafted onto α-quartz substrates via polymerization initiator linkers. The brush models were developed to closely replicate experimentally synthesized samples and to provide detailed insights into structural and dynamical changes at the molecular level during protein adsorption. Using steered molecular dynamics simulations, we show that the PSBMA brush, due to its high local density, exhibits the greatest resistance to protein insertion. Cα root-mean-square deviation and interaction pattern analyses further reveal that the PSBMA brush also induces the most significant destabilization of lysozyme, while the PDMAEMA brush enhances protein stability through ion-mediated interactions. The PNOMA brush, while requiring the lowest force for protein adsorption, induces greater protein destabilization than the PDMAEMA brush, primarily due to electrostatic repulsion caused by a short carbon spacer length. Hydration analysis reveals that both the PSBMA brush and the lysozyme interacting with it exhibit the most rapid dehydration, attributed to the brush’s high local chain density, which results in the greatest lysozyme destabilization and the highest adsorption force. These findings highlight the dual role of antifouling polymer brushes: resisting protein adsorption and modulating protein structural dynamics. In conclusion, this study provides valuable insights for the rational design of next-generation antifouling materials and offers a framework for realistic model development in complex multicomponent systems.

Adsorption

Thermal Performance of Spandrel Assemblies in Glazed Wall Systems: Laboratory Test Design – Challenges and Test Results

Accurate thermal performance calculation procedures for opaque spandrel areas in curtain wall and window wall systems are essential for rating systems when comparing spandrel systems. However, there is a lack of consensus in thermal modeling needed for accurately characterizing heat transfer through spandrel assemblies due to the complex arrangement of materials and structural components. Several studies indicate that conventional 2D thermal simulations may overestimate R-values by 30% compared to physical testing and 3D simulations. Detailed simulations and well-curated laboratory test data are necessary to build confidence in simulation models, which will later be used to develop correlations to improve widely used conventional 2D thermal simulations. This study aims to experimentally test heat transfer through various spandrel assemblies to validate 3D simulation models. Also, the challenges of conducting a thorough testing design along with the solutions would be documented. The team developed a design for testing spandrel assemblies, making appropriate modifications to the existing heat, air, and moisture (HAM) chamber to accommodate the testing needs. Two moveable baffles were designed and fabricated to guide airflow direction parallel to the test article surface. The data acquisition capabilities in the chamber were upgraded to add more than two hundred sensors to the climate and indoor side of the chamber. The goal is to provide a quality dataset for validating complex 3D modeling simulations, which will be used to develop improved thermal simulation techniques that more accurately represent the thermal behavior of spandrel assemblies and their integration within the building envelope. This paper will summarize the results for the boundary conditions of the testing and the temperature variation across different locations of the spandrel assemblies.

Kunwar, Niraj [ORNL] (ORCID:0000000263457652)

Prototype-Wise Sensitivity Analysis of Urban Building Energy Simulation Surrogate Modeling Accuracy

Urban Building Energy Modeling (UBEM) is an important reference for urban energy-related policymaking. Because of the significant impact of urban microclimates on the energy simulation, UBEM requires simulations of many microclimate-prototype pairs. Surrogate modeling is commonly used to reduce the cost of simulation computations. In UBEM surrogate modeling, it is important to determine the percentage of microclimates related to a prototype used for generating surrogate model training data. This study analyzes the prototype-wise variations and sensitivities of surrogate model estimation accuracy to the microclimate sampling ratios. The results of the study can help determine the number of simulations used for generating surrogate modeling data, avoid redundant simulations, and reduce the computational cost for UBEM surrogate modeling and its time.

Pan, Xiyu

Evaluation of the Energy, Hygrothermal, and Thermal Capacity Performance of Cross-Laminated Timber

Cross-laminated timber (CLT) construction is gaining momentum in the US because it offers multiple advantages over traditional construction methods. Benefits that have received the most attention focus on constructability, the environment, and protection (e.g., blast resistance), although CLT construction is likely to offer other benefits, as well. Still, these have not been studied at length because such evaluations are costly, requiring long-term assessments in an actual building and specialized technical knowledge. Among the possible benefits, CLT construction likely provides a higher-performing building envelope. Using CLT panels to enclose a building means fewer joints in the opaque envelope than what is required in traditional stick-framed construction. Fewer joints mean fewer locations where the air- and water-resistive barrier (WRB) could be compromised; thus, a CLT building enclosure may require less maintenance and have a longer lifespan than a traditionally built structure because of fewer air and water leaks. In addition, CLT’s thermal mass moderates indoor temperatures, allowing the heating, ventilation, and air conditioning (HVAC) system to operate more efficiently during peak hours, reducing operational energy consumption throughout the lifetime of the CLT building (Salonvaara et al., 2022). Furthermore, more stable indoor temperatures can increase occupant comfort. The CLT’s thermal mass can also reduce energy costs by adjusting to utility time-of-use pricing without affecting occupant comfort. The ability of CLT buildings to bridge periods without HVAC operation prepares them for future grid interaction and provides a certain level of resilience against power outages. Researchers have attempted to quantify these benefits; however, their work is based on simplified simulations with numerous assumptions. To correctly understand the benefits, an actual building must be monitored. Therefore, information needs to be gathered on indoor and outdoor temperatures, HVAC energy consumption, thermostat setpoints, temperatures, and thermal transport in CLT components to comprehend how these parameters are affected by the CLT’s thermal mass. These data are needed to reduce the number of assumptions and calibrate simulation models to optimize HVAC controls to minimize overall energy consumption, reduce energy use and higher fees during peak demand, and maintain occupant comfort. Additionally, the calibrated simulation model allows the optimization exercise to be repeated in various US climates. Potential benefits can be tailored to buildings in various locations, and decisions can be made on where CLT construction could be most advantageous. Furthermore, monitoring and simulation results are needed to evaluate the durability of the CLT structures in different climates. This project’s researchers gathered information to help understand and quantify the benefits of CLT buildings concerning operational energy, moderated indoor temperatures, and comfort; the dynamic operation to provide grid services; and resilience in times of power outage. Through the corroboration of simulation models with real-world measurements, this study paves the way for extrapolating findings to other climatic zones and building typologies, thereby broadening the understanding of CLT’s multifaceted benefits and reinforcing its position as a material of choice in sustainable construction.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI

Characterizing Turbulence at a Forest Edge: Comparing Sub-Filter Scale Turbulence Models in Simulations of Flow over a Canopy

In wildfires, atmospheric turbulence plays a major role in the transfer of turbulent kinetic energy. Understanding how turbulence feeds back into a dynamical system is important, down to the varying small scales of fuel structures (i.e. pine needles, grass). Large eddy simulations (LES) are a common way of numerically representing turbulence. The Smagorinsky model (1963) serves as one of the most studied sub-grid scale representations in LES. In this investigation, the Smagorinsky model was implemented in HIGRAD/FIRETEC, LANL’s coupled fire-atmosphere model. This study was motivated by the need to quantitatively investigate the vorticity budget equation in HIGRAD/FIRETEC. The Smagorinsky turbulent kinetic energy (TKE) was compared to FIRETEC’s 1.5-order TKE eddy-viscosity subgrid-scale model, known as the Linn turbulence model. This was done in simulations of flow over flat terrain with a homogeneous, cuboidal canopy in the center of the domain. Examinations of the modeled vertical TKE profile and turbulent statistics at the leading edge, and throughout the canopy, show that the Smagorinsky model provides comparable results to that of the original closure model posed in FIRETEC.

58 GEOSCIENCES

A statistical and simulation-informed model for estimating permeability from pore size distribution in saturated geomaterials

Accurate permeability estimation is essential across subsurface engineering applications but remains challenging due to the complex pore structures of natural geomaterials. Traditional empirical methods and simplified theoretical models often inadequately capture the role of pore size distribution and connectivity. Here, this study develops a statistical and simulation-informed permeability model that collapses pore-scale complexity into a compact scaling of the form k = αϕμ d 2 , where ϕ is porosity, μ d is mean pore size, and α is a weakly varying coefficient. By combining pore network simulations with statistical analysis of unimodal and bimodal pore size distributions, we identify three key findings: (i) permeability is much more sensitive to mean pore size than to porosity; (ii) across extensive datasets, the ratio σ d /μ d (standard deviation to mean) clusters around a characteristic value ∼0.4, allowing the effects of the full pore size distribution to be represented by μ d and a narrowly varying α ≈ 0.05; and (iii) for bimodal systems, there exists a critical fraction of small pores ∼0.78 above which flow becomes small-pore dominated, enabling the definition of an effective flow-controlling pore population and facilitating simplified permeability estimation for such systems. The resulting model, which requires only porosity and a representative mean pore size as inputs, is validated against comprehensive experimental datasets (>1700 samples) spanning diverse soils and rocks and achieves good predictive accuracy. Overall, this work provides a physically grounded yet practically simple permeability estimator suitable for subsurface engineering, environmental protection, and resource management applications.

Permeability