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At least 667 records · Page 37

Absorber Column CFD model validation against PNNL’s device-scale absorber column on the LCFS unit

Absorber column has been widely used for CO 2 capture in the coal-fired power plants. High-fidelity CFD models play an important role in absorber column design and solvents optimization, which help enhance the CO 2 capture efficiency and reduce the operation cost. This report provides a comprehensive description of the development of CFD absorber models at two different levels, the design and implementation of PNNL’s device-scale absorber column experiment, and the methodology to combine the CFD results, experiment data, and Aspen model for a better understanding of the interface area in packed column. A composite model is firstly proposed in the Discrete Element Method (DEM) packing process, which can model the complex geometry of various packing elements. This generates a realistic packing pattern and accurate packing porosity ε and specific area a p compared to the actual values for absorber column used in LCFS. Two level of CFD absorber models were developed, namely the full-size column model (FCM) to simulate the entire packed column with a focus on the wall/entrance effects, and the representative column model (RCM) to simulate a section of column with a focus on the sensitivity study of interface area. A Design of Experiment (DoE) plan was developed to guide the collection of 100 run CFD data and 12 experiment runs. The 100 CFD runs were carried out in the RCM with Pro-Pak packing and cover a wide operation range and solvent properties. Impact of influential factors on the interface area in packed column were investigated in details. The CFD interface area was then combined with the experimental data and Aspen model to infer some information of the effective contact angle in the column. The accuracy and uncertainties in the interface area and contact angle can be quantified.

01 COAL, LIGNITE, AND PEAT↗

Requirements Description of the PERSENT Software

This report presents the modeling and simulation capabilities of Argonne National Laboratory’s PERSENT (PERturbation and SENsitivity for Transport) code [1] that is used in modern commercial deployment reactor technologies. The identified capabilities will be used to establish the set of PERSENT verification tasks necessary to verify PERSENT for usage on commercial projects. A similar path was followed for the REBUS [2] and DIF3D [3] software packages.

97 MATHEMATICS AND COMPUTING↗

Surrogate Model Integration with MOOSE XFEM for Creep Crack Growth

Ferritic-martensitic steels are key structural materials for advanced reactors but experience time-dependent deformation and damage under prolonged high temperature and irradiation, leading to creep-driven crack initiation and growth. High-fidelity models—crystal plasticity with irradiation mechanisms, phase-field for microstructural evolution, and continuum-damage viscoplasticity—capture the underlying physics but are too computationally intensive for broad design-space exploration and uncertainty quantification. This milestone advances a scalable alternative by integrating a microstructure-sensitive surrogate creep model into the Multiphysics Object-Oriented Simulation Environment (MOOSE) finite element framework and extending it to fracture via the extended finite element method (XFEM). The surrogate model, developed with collaborators at Sandia and Los Alamos National Laboratories, maps relevant microstructural descriptors to the viscoplastic response of HT9. We embed this surrogate within a coupled deformation-damage workflow in MOOSE/XFEM to simulate creep-driven crack initiation and propagation. Implementation enhancements include updates to the material interface, a plastic correction phase involving microstructure evolution, and fracture criteria to ensure numerical robustness and compatibility with the surrogate structure. Demonstrations on canonical creep benchmarks spanning uniaxial and multiaxial states show that the surrogate reproduces key trends of high-fidelity models while substantially reducing computational cost. The resulting capability bridges physics fidelity and performance, providing a practical path to a predictive, microstructure-aware assessment of creep and fracture in reactor materials.

36 - MATERIALS SCIENCE↗

Search for Long-Lived Particles with Muon Detector Shower Signature in the CMS Run-3 data

Many beyond standard model theories predict the existence of long-lived particles (LLPs). These LLPs can have sizable lifetimes and decay several meters from their production vertex. In this poster/talk, we present the analysis strategy for searching for LLPs using the Compact Muon Solenoid (CMS) Experiment. The proton-proton collision data used in this analysis were collected from 2022 to 2024 at a center-of-mass energy of 13.6 TeV, corresponding to an integrated luminosity of 170 fb^-1. The LLP decays are reconstructed as a high-multiplicity cluster of detector hits in the cathode strip chambers (CSC) of the muon system endcap. This signature is referred to as the Muon Detector Showers (MDS). This search requires events to contain at least one MDS cluster. The analysis focuses on LLP hadronic decays and LLP masses up to a few tens of GeV. We present the signal properties in MonteCarlo simulation, event selection, background modeling, and evaluation of the expected sensitivity. The results are interpreted under the Twin Higgs model benchmark.

Agyemang-Duah, Andrews [Grambling State U.]↗

Tuning gold-based surface functionalization for streptavidin detection: A combined simulative and experimental study

A rationally designed gold-functionalized surface capable of capturing a target protein is presented using the biotin–streptavidin pair as a proof-of-concept. We carried out multiscale simulations to shed light on the binding mechanism of streptavidin on four differently biotinylated surfaces. Brownian Dynamics simulations were used to reveal the preferred initial orientation of streptavidin over the surfaces, whereas classical molecular dynamics was used to refine the binding poses and to investigate the fundamental forces involved in binding, and the binding kinetics. We assessed the binding events and the stability of the streptavidin attachment through a quartz crystal microbalance with dissipation monitoring (QCM-D). The sensing element comprises of biotinylated polyethylene glycol chains grafted on the sensor’s gold surface via thiol-Au chemistry. Finally, we compared the results from experiments and simulations. We found that the confined biotin moieties can specifically capture streptavidin from the liquid phase and provide guidelines on how to exploit the microscopic parameters obtained from simulations to guide the design of further biosensors with enhanced sensitivity.

59 BASIC BIOLOGICAL SCIENCES↗

Forecasts for Galaxy Formation and Dark Matter Constraints from Dwarf Galaxy Surveys

Abstract The abundance of faint dwarf galaxies is determined by the underlying population of low-mass dark matter (DM) halos and the efficiency of galaxy formation in these systems. Here, we quantify potential galaxy formation and DM constraints from future dwarf satellite galaxy surveys. We generate satellite populations using a suite of Milky Way (MW)–mass cosmological zoom-in simulations and an empirical galaxy–halo connection model, and assess sensitivity to galaxy formation and DM signals when marginalizing over galaxy–halo connection uncertainties. We find that a survey of all satellites around one MW-mass host can constrain a galaxy formation cutoff at peak virial masses of M 50 = 10 8 M ⊙ at the 1 σ level; however, a tail toward low M 50 prevents a 2 σ measurement. In this scenario, combining hosts with differing bright satellite abundances significantly reduces uncertainties on M 50 at the 1 σ level, but the 2 σ tail toward low M 50 persists. We project that observations of one (two) complete satellite populations can constrain warm DM models with m WDM ≈ 10 keV (20 keV). Subhalo mass function (SHMF) suppression can be constrained to ≈70%, 60%, and 50% that in cold dark matter (CDM) at peak virial masses of 10 8 , 10 9 , and 10 10 M ⊙ , respectively; SHMF enhancement constraints are weaker (≈20, 4, and 2 times that in CDM, respectively) due to galaxy–halo connection degeneracies. These results motivate searches for faint dwarf galaxies beyond the MW and indicate that ongoing missions like Euclid and upcoming facilities including the Vera C. Rubin Observatory and Nancy Grace Roman Space Telescope will probe new galaxy formation and DM physics.

79 ASTRONOMY AND ASTROPHYSICS↗

Km‐Scale Simulations of Mesoscale Convective Systems Over South America—A Feature Tracker Intercomparison

Mesoscale convective systems (MCSs) are clusters of thunderstorms that are important in Earth's water and energy cycle. Additionally, they are responsible for extreme events such as large hail, strong winds, and extreme precipitation. Automated object-based analyses that track MCSs have become popular since they allow us to identify and follow MCSs over their entire life cycle in a Lagrangian framework. This rise in popularity was accompanied by an increasing number of MCS tracking algorithms, however, little is known about how sensitive analyses are concerning the MCS tracker formulation. Here, we assess differences between six MCS tracking algorithms on South American MCS characteristics and evaluate MCSs in kilometer-scale simulations with observational-based MCSs over 3 years. All trackers are run with a common set of MCS classification criteria to isolate tracker formulation differences. The tracker formulation substantially impacts MCS characteristics such as frequency, size, duration, and contribution to total precipitation. The evaluation of simulated MCS characteristics is less sensitive to the tracker formulation and all trackers agree that the model can capture MCS characteristics well across different South American climate zones. Dominant sources of uncertainty are the segmentation of cloud systems in space and time and the treatment of how MCSs are linked in time. Our results highlight that comparing MCS analyses that use different tracking algorithms is challenging. We provide general guidelines on how MCS characteristics compare between trackers to facilitate a more robust assessment of MCS statistics in future studies.

54 ENVIRONMENTAL SCIENCES↗

Unraveling TeV halos with the Cherenkov Telescope Array

Pulsars are observed to emit bright and spatially extended gamma-ray emission at multi-TeV energies. These so-called "TeV halos" are now understood to be a nearly universal feature of middle-aged pulsars. However, many of the key physical processes that govern these systems, particularly those affecting particle diffusion, remain poorly constrained. We aim to evaluate the ability of the Cherenkov Telescope Array (CTA) to probe the physical properties of TeV halos, with a focus on the nearby and well-studied case of the Geminga pulsar. We simulate gamma-ray emission from various TeV halo models, incorporating different assumptions for the injected electron spectrum, spin-down evolution, and energy-dependent diffusion. These models are then used to forecast CTA's sensitivity to spectral and spatial differences, based on realistic mock observations and instrument response simulations. We find that CTA will be able to distinguish between a wide range of TeV halo models that are currently consistent with existing data. In particular, CTA observations can constrain the normalization, energy dependence, and spatial extent of the diffusion coefficient surrounding Geminga, as well as the spectral shape of the injected electron population.

79 ASTRONOMY AND ASTROPHYSICS↗

Climatological sensitivities of shallow-cumulus bulk entrainment in continental and oceanic locations

Cumulus entrainment is a complex process that has long challenged conceptual understanding and atmospheric prediction. To investigate this process observationally, two retrievals are used to generate multi-year climatologies of shallow-cumulus bulk entrainment ( ϵ ) at two Atmospheric Radiation Measurement cloud observatories, one in the US southern Great Plains (SGP) and the other in the Azores archipelago in the eastern North Atlantic (ENA). The statistical distributions of ϵ thus obtained, as well as certain environmental and cloud-related sensitivities of ϵ , are consistent with previous findings from large-eddy simulations. The retrieved ϵ robustly increases with cloudlayer relative humidity and decreases in wider clouds and cloud ensembles with larger cloud-base mass fluxes. While ϵ also correlates negatively with measures of cloud-layer vigor (e.g., maximum in-cloud vertical velocity and cloud depth), the extent to which these metrics actually regulate ϵ (or vice-versa) is unclear. Novel sensitivities of ϵ include a robust decrease of ϵ with increasing subcloud wind speed in oceanic flows, as well as a decrease of ϵ with increasing cloud-base mass flux in individual cumuli. A strong land–ocean contrast in ϵ is also found, with median values of 0.5-0.6 km -1 at the continental SGP site and and 1.0-1.1 km -1 at the oceanic ENA site. This trend is associated with drier and deeper cloud layers, along with larger cloud-base mass fluxes, at SGP, all of which favor reduced ϵ . The flow-dependence of retrieved ϵ implies that its various sensitivities should be accounted for in cumulus parameterization schemes.

54 ENVIRONMENTAL SCIENCES↗

Material Model Parameters Optimization in Liquid Mercury Target Dynamics Simulation With Machine Learning Surrogates

A pulsed spallation target is subjected to very short (∼0.7μs) but intense loads (23.3 kJ) from repeated proton pulses, which knock away neutrons from the mercury atoms’ nuclei for a wide range application in physics, engineering, medicine, petroleum exploration, biology, chemistry, etc. The effect of this pulsed loading on the stainless-steel target module which contains the flowing mercury target material is difficult to predict not only due to its short but intense explosive-like physical reaction, but also the nonlinear material behavior of the liquid mercury in the structure. Injecting small helium bubbles in the mercury has been an efficient method of mitigating the pressure wave at high power level stage. However, prediction of the resultant loading on the target is more difficult when helium gas is intentionally injected into the mercury. A 2-phase material model that incorporates the Rayleigh-Plesset (R-P) model is expected to address this complex multi-physics dynamics problem by including the bubble dynamics in the liquid mercury. A parameter sensitivity study was firstly employed to understand their impact on the simulation strains. The investigated parameters included E, μ, γ, σ, n, VFgas, and gas cumulative volume curve control parameters a and b. Verification and validation results from sparse polynomial expansions (SPE) method and directional Gaussian smoothing (DGS) optimization show that the surrogate model had training error of ∼7% and validation error of ∼15%, indicating that machine learning methods and surrogate models can help optimize the uncertain parameters in the complex 2-phase material model. This approach is expected to fill the knowledge gap between unknown liquid-gas mixture material model and measured vessel strain responses.

Lin, Lianshan↗

Capturing the interactions between ice sheets, sea level and the solid Earth on a range of timescales: a new “time window” algorithm

Retreat and advance of ice sheets perturb the gravitational field, solid surface and rotation of the Earth, leading to spatially variable sea-level changes over a range of timescales $\textit{O}$ (10 0–6 years), which in turn feed back onto ice-sheet dynamics. Coupled ice-sheet–sea-level models have been developed to capture the interactive processes between ice sheets, sea level and the solid Earth, but it is computationally challenging to capture short-term interactions $\textit{O}$ (10 0–2 years) precisely within longer $\textit{O}$ (10 3–6 years) simulations. The standard forward sea-level modelling algorithm assigns a uniform temporal resolution in the sea-level model, causing a quadratic increase in total CPU time with the total number of input ice history steps, which increases with either the length or temporal resolution of the simulation. In this study, we introduce a new “time window” algorithm for 1D pseudo-spectral sea-level models based on the normal mode method that enables users to define the temporal resolution at which the ice loading history is captured during different time intervals before the current simulation time. Utilizing the time window, we assign a fine temporal resolution $\textit{O}$ (10 0–2 years) for the period of ongoing and recent history of surface ice and ocean loading changes and a coarser temporal resolution $\textit{O}$ (10 3–6 years) for earlier periods in the simulation. This reduces the total CPU time and memory required per model time step while maintaining the precision of the model results. We explore the sensitivity of sea-level model results to the model temporal resolution and show how this sensitivity feeds back onto ice-sheet dynamics in coupled modelling. We apply the new algorithm to simulate sea-level changes in response to global ice-sheet evolution over two glacial cycles and the rapid collapse of marine sectors of the West Antarctic Ice Sheet in the coming centuries and provide appropriate time window profiles for each application. The time window algorithm reduces the total CPU time by ~ 50 % in each of these examples and changes the trend of the total CPU time increase from quadratic to linear. This improvement would increase with longer simulations than those considered here. Our algorithm also allows for coupling time intervals of annual temporal scale for coupled ice-sheet–sea-level modelling of regions such as West Antarctica that are characterized by rapid solid Earth response to ice changes due to the thin lithosphere and low mantle viscosities.

59 BASIC BIOLOGICAL SCIENCES↗

Quantitative Analysis of the Effects of Natural and Human Factors on a Hydrological System in Zhangweinan Canal Basin

Drought is a water deficit state caused by large-scale climate change that cannot be avoided by a water resource management system. Water scarcity refers to the unsustainable utilization of water resources over a long time, which is the result of water management policies. However, water deficits caused by drought and water scarcity often occur simultaneously and are indistinguishable. This study proposes a model-based simulation framework that can quantitatively distinguish natural factors (drought) from human factors (water scarcity) in a hydrological system. The simulation was applied to the Zhangweinan Canal Basin, based on the runoff sequences from 1950 to 2004. The results show that the runoff curve number, soil depth, soil available water, soil evaporation compensation coefficient, base runoff α coefficient and the maximum canopy interception have the highest sensitivity to runoff, and that the calibrated and validated SWAT model can effectively simulate the runoff process in the Zhangweinan Canal Basin and similar areas. Abrupt changes in human activities in 1975 and water scarcity led to the disappearance of the summer peak runoff period in both wet and dry years. Human factors are the main reason for the change in the hydrological system in the study area; the runoff loss caused by human factors is four times that caused by natural factors according to the proposed variable threshold. This study proposes a model-based simulation framework that can help water resource managers to distinguish the effects of drought and water scarcity in water-stressed areas and adjust management accordingly.

54 ENVIRONMENTAL SCIENCES↗

Degradation and Modeling of Large-Format Commercial Lithium-Ion Cells as a Function of Chemistry, Design, and Aging Conditions

Demand for large-format (>10 Ah) lithium-ion batteries has increased substantially in recent years, due to the growth of both electric vehicle and stationary energy storage markets. The economics of these applications is sensitive to the lifetime of the batteries, and end-of-life can either be due to energy or power limitations. Despite this, there is little information from cell manufacturers on the sensitivity of cell degradation to environmental conditions or battery use. This work reports accelerated aging test data from four commercial large-format lithium-ion batteries from three manufacturers, with varying design (thickness, casings, ...), chemistry (lithium-iron-phosphate (LFP) or lithium-nickel-manganese-cobalt-oxide positive electrodes (NMC), with graphite (Gr) negative electrodes), and capacity (50 to 250 Amp hours). The tested LFP|Gr cell is found to be relatively insensitive to cycling conditions like temperature or voltage window, while NMC|Gr cells have varying sensitivity. Degradation trends are further investigated by training predictive models: simple polynomial trend lines, a semi-empirical reduced-order model, and an empirical reduced-order model identified using machine-learning based on symbolic regression. Calendar and cycle life are simulated over a variety of conditions to directly compare the various batteries. Cell size and thickness are found to substantially impact sensitivity to temperature during cycle aging, while electrode chemistry impacts depth-of-discharge sensitivity. Real-world battery lifetime is evaluated by simulating residential energy storage and commercial frequency containment reserve systems in several U.S. climate regions. Predicted lifetime across cell types varies from 7 years to 20+ years, though all cells are predicted to have at least 10 year life in certain conditions.

battery lifetime↗

A computational study of turbulent separated flow over a wall-mounted cube at two different Reynolds numbers and incoming velocity profiles

Simulations of the canonical wall-mounted unit cube subjected to two distinct incident velocity profiles is performed at Reynolds numbers (Re) where the bulk flow characteristics are known to become relatively Re-insensitive using both direct numerical simulation (DNS) and wall-resolved large eddy simulation (WRLES). The aim of this work is to highlight the sensitivity of such bluff-body flows to mean shear and to provide a representative set of data for such flow scenarios where common turbulence modeling techniques often fail. Simple boundary conditions are selected to allow for easy comparisons for model development purposes and avoid confounding effects from freestream turbulence. In addition to mean velocity profiles, select turbulence statistics are presented in detail. We find that both mean velocity profiles and mean wake turbulence are Re-insensitive over the range examined here.

42 ENGINEERING↗

Modeling of a 43 GHz microplasma within a photonic crystal

The electron density (n e ) and argon metastable density (1 s 5 ) of a 43GHz microplasma are obtained using the zero-dimensional plasma kinetics solver (ZDPlasKin®) for an incident power of 160 and 1000mW and argon pressures of 10–600Torr (1.3 ×10 3 to 8.0 × 10 4 Pa). These simulations are compared with previously published experimental data. To determine the self-consistent electric field in the modeled plasma, the three-dimensional millimeter wave fields are computed as a function of electron density using ANSYS EM19.2, HFSS®. This electromagnetic field model is coupled to ZDPlasKin such that any increase in the simulated plasma density correctly attenuates the simulated electric field within the microplasma. The electron density is found to be sensitive to argon gas temperature, so a two-zone temperature model was needed to obtain agreement with experimental measurements. The temperature in the central core of the microplasma was determined by a previous experimental study. That temperature was used as an input to the model for the simulation of volume recombination losses. The outer regions of the microplasma are assumed to be in equilibrium with the walls (300K). This second temperature was used in the model to determine diffusion losses. The modeled electron and metastable densities are of the order 10 20 and 10 18 m –3 , respectively. This is in good agreement with those measured experimentally as long as the two-zone temperature model is used. In the absence of a hot gas core, the modeled three-body recombination rates are excessive and the simulation severely under-predicts the electron density and over-estimates the metastable density. We conclude that the millimeter wave microplasma has a hot core (2500K at 600 Torr) that rarifies the argon gas and effectively reduces three-body recombination. Furthermore, this allows one to achieve high electron density on the order of 10 20 m –3 with only 100mW of wave power.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Cosmic antihelium-3 nuclei sensitivity of the GAPS experiment

The General Antiparticle Spectrometer (GAPS) is an Antarctic balloon experiment designed for low-energy (0.1-0.3 GeV/n) cosmic antinuclei as signatures of dark matter annihilation or decay. GAPS is optimized to detect low-energy antideuterons, as well as to provide unprecedented sensitivity to low-energy antiprotons and antihelium nuclei. The novel GAPS antiparticle detection technique, based on the formation, decay, and annihilation of exotic atoms, provides greater identification power for these low-energy antinuclei than previous magnetic spectrometer experiments. This work reports the sensitivity of GAPS to detect antihelium-3 nuclei, based on full instrument simulation, event reconstruction, and realistic atmospheric influence simulations. The report of antihelium nuclei candidate events by AMS-02 has generated considerable interest in antihelium nuclei as probes of dark matter and other beyond the Standard Model theories. GAPS is in a unique position to detect or set upper limits on the cosmic antihelium nuclei flux in an energy range that is essentially free of astrophysical background. In three 35-day long-duration balloon flights, GAPS will be sensitive to an antihelium flux on the level of $1.3^{+4.5}_{-1.2} $ ∙ 10 -6 m -2 sr -1 s -1 (GeV/n) -1 (95% confidence level) in the energy range of 0.11-0.3 GeV/n, opening a new window on rare cosmic physics.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Surrogate-driven design optimization with uncertainty constraints in Monte Carlo simulations

In multi-objective design tasks, the computational cost increases rapidly when high-fidelity simulations are used to evaluate objective functions. Surrogate models help mitigate this cost by approximating the simulation output, simplifying the design process. However, under high uncertainty, surrogate models trained on noisy data can produce inaccurate predictions, as their performance depends heavily on the quality of training data. This study investigates the impact of data uncertainty on two multi-objective design problems modelled using Monte Carlo transport simulations: a neutron moderator and an ion-to-neutron converter. For each, a grid search was performed using five different tally uncertainty levels to generate training data for neural network surrogate models. These models were then optimized using NSGA-III. The recovered Pareto-fronts were analyzed across uncertainty levels: in the moderator problem, normalized hypervolume dropped from 0.886 at 1.0% uncertainty to 0.748 at 10% uncertainty, while in the converter problem it remained near 0.50 for all cases. Average simulation times were also compared to evaluate the trade-off between accuracy and computational cost. Results show that the influence of simulation uncertainty is strongly problem-dependent. In the neutron moderator case, higher uncertainties led to exaggerated objective sensitivities and distorted Pareto-fronts, reducing normalized hypervolume. In contrast, the ion-to-neutron converter task was less affected—low-fidelity simulations produced results similar to those from high-fidelity data. These findings suggest that a fixed-fidelity approach is not optimal. Surrogate models can recover the Pareto-front under noisy conditions, and multi-fidelity studies help identify suitable uncertainty levels for each problem to balance efficiency and accuracy.

07 ISOTOPE AND RADIATION SOURCES↗

Search for rare 3-$α$ decays in the region of the Hoyle state of 12 C

We performed a refined analysis of the data collected with the CHIMERA detector with the aim of searching rare 3-$α$ decay modes near the Hoyle state of 12 C. In particular we investigated the direct and sequential decay modes of the Hoyle state including also the recently suggested Efimov state. The comparison of selected events with simulations constrains the precision achievable with measurements in different experimental conditions. We observe good sensitivities to different decay scenarios also in the CHIMERA spherical region notwithstanding its limited angular resolution. Furthermore, the search for the decay of the Efimov state in 12 C was performed by using new selection strategies as suggested by simulations. The obtained results are not conclusive, however, we are able to exclude the presence of a sequential decay of this state, while our data could be compatible with its direct decay.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗