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At least 811 records · Page 45

Coupling subsurface and above-surface models for optimizing the design of borefields and district heating and cooling systems in the presence of varying water-table depth. In: Proceedings, 46th Workshop on Geothermal Reservoir Engineering

Dynamic energy simulation is important for the design and sizing of district heating and cooling systems with geothermal heat exchange. Current modeling approaches in building and district energy simulation tools typically consider heat conduction through the ground between boreholes, without flow of groundwater. On the other hand, detailed simulation tools for subsurface heat and mass transfer exist, but these fall short in simulating above-surface energy systems. To support the design and operation of such systems, we have developed a coupled model including a software package for building and district energy simulation, and software for detailed heat and mass transfer in the ground. For the first, we use the open-source Modelica Buildings Library, which includes dynamic simulation models for building and district energy and control systems. For the heat and mass transfer in the soil, we use the TOUGH simulator. TOUGH can model heat and multi-phase, multi-component mass transport for a variety of fluid systems, as well as chemical reactions, in fractured porous media. In previous work, we described the coupling of these software packages, including how time-dependent boundary conditions for the borehole walls are synchronized for use in Modelica and TOUGH. We verified that the coupled Modelica/TOUGH code produced consistent results with the original Modelica code for an idealized problem in which heat transfer was purely by conduction in a uniform geologic medium. Here, we examine less idealized problems for which TOUGH’s advanced capabilities for modeling fluid flow are required. The first problem has a shallow vadose zone, and the second problem has a thicker vadose zone with a water-table depth that varies in time, which requires a fine vertical grid discretization for the TOUGH model.

Doughtry, Christine↗

Effective field theory for dark matter absorption on single phonons

Single phonon excitations, with energies in the 1–100 meV range, are a powerful probe of light dark matter (DM). Utilizing effective field theory, we derive a framework to compute DM absorption rates into single phonons starting from general DM-electron, proton, and neutron interactions. We apply the framework to a variety of DM models: Yukawa coupled scalars, axionlike particles with derivative interactions, and vector DM coupling via gauge interactions or Standard Model electric and magnetic dipole moments. We find that GaAs or Al 2 O 3 targets can set powerful constraints on a U ( 1 ) B − L model, and targets with electronic spin ordering are similarly sensitive to DM coupling to the electron magnetic dipole moment. Lastly, we make the code, (an extension of the existing code which computes general DM–single phonon scattering rates), publicly available. Published by the American Physical Society 2024

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Coupled chemo-mechanical modeling of point-defect diffusion in a crystal plasticity fast Fourier transform framework

Below the yield strength and at moderate-to-high homologous temperatures, the inelastic deformation of metals is mostly governed/rate-controlled by vacancy diffusion-mediated processes. As a function of grain size, stress, temperature and dislocation content, vacancies (or atoms) can adopt preferential diffusion paths across grain interiors, along grain boundaries, or towards and along dislocations, resulting in climb and self-climb. In the steady state and under constant load, grain boundary and grain bulk vacancy diffusion-mediated plasticity have been described in seminal works by Coble and by Nabarro and Herring, respectively. Yet, the interplay between all aforementioned potential diffusion pathways has not been comprehensively mapped. This work presents a thermodynamically-consistent full-field model integrated within a voxel-based elasto-viscoplastic fast Fourier transform framework, which considers the coupling between the diffusion-mediated plasticity mechanisms. In the proposed approach, the kinetics and kinematics of plastic deformation due to vacancy diffusion along grain boundaries and grain bulk, as well as the exchange between grain boundaries and bulk are described explicitly. A homogenization approach at the voxel level is further introduced to simultaneously consider bulk and grain boundary diffusion in a numerically efficient fashion. The new formulation predicts the expected strain rate dependencies and the scaling of the steady-state creep rate with respect to grain size, temperature, and stress. Finally, the model predicts the transition from grain bulk to grain boundary-dominated diffusion with reduction in grain size, a significant step towards capturing transitions in deformation behavior without any phenomenological or ad-hoc adjustments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Multiphysics Coupling Methods for Molten Salt Reactor Modeling and Simulation in VERA

New multiphysics coupling capabilities for molten salt reactor (MSR) analysis have been developed in the Virtual Environment for Reactor Applications (VERA). This development consisted of two main efforts. First, a generic species transport module was added in the CTF code, which is the thermal-hydraulics (TH) code for VERA. This module uses the velocity fields for which CTF solves during the TH calculation to transport species through the core and around the primary loop. Additionally, a gas sparging model has been added to CTF to model the movement of certain species, namely, fission products such as xenon gas, to transport between the molten salt and gas bubbles present in the salt. The second effort in this development was coupling this capability to VERA’s neutron transport code MPACT. This effort focused on coupling the detailed TH transport models in CTF to MPACT to account for feedback effects in the neutron transport calculations. Finally, the thermochemistry code Thermochimica has also been coupled to VERA. Thermochimica performs pointwise calculations for chemical potential and Gibbs free energy and determines what phases are produced by the temperature, pressure, and elemental concentrations at different locations in the primary loop. These capabilities are demonstrated using a model of the Molten Salt Reactor Experiment (MSRE). Furthermore, this reactor operated at Oak Ridge National Laboratory in the 1960s, providing sources of experimental data that were used to develop the model. Various combinations of species were modeled using VERA’s new multiphysics coupling capabilities. Species distributions and reactivity effects behaved as expected for the MSRE model, demonstrating that the coupling is behaving correctly and causing appropriate feedback. The results of these calculations show the potential for VERA to be used for a wide variety of MSR analyses.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Spectral Element Modeling of Acoustic to Seismic Coupling Over Topography

Acoustic waves in the atmosphere are commonly recorded on seismometers as they couple into the ground. These signals, here called ground coupled airwaves, are not commonly considered in numerical modeling of infrasound propagation, which often assumes a rigid unmeshed boundary. Starting from an analytically-tractable spherical wave model, we analyze how the coupling of an acoustic wave into a planar elastic halfspace changes over a wide range of scenarios. We use energy admittance to quantify acoustic to seismic coupling over both a planar elastic halfspace and meshed topography. Our spectral element and analytic calculations have different maxima as a function of incidence angle, with very high admittance values for near-vertical incidence (maximum ≈78%). Energy admittance calculations at shallow incidence angles are much smaller (less than 1%). In simulations over the complex topography of Sakurajima Volcano, we attribute the variable spatial pattern of energy admittance to changes in earth parameters between each model. The observed pressure difference over the simulated 15 km region appears to be < 2%. While this value is relatively small, the cumulative addition over 100s of km and multiple acoustic bounce points may be significant. Acoustic to seismic coupling along the propagation path may bias long distance yield estimates, particularly when infrasound propagates over regions with steep topography or particularly slow seismic velocities, such as alluvial planes.

58 GEOSCIENCES↗

Uncertainty characterization in a coupled human-natural system: Modeling agricultural adaptation in the Great Lakes Region

The Great Lakes Region's water quality and ecological health are threatened by the export of nutrients from agricultural lands, which causes eutrophication, hypoxia, and destructive algal blooms. The intensification of hydrologic cycles brought about by climate change is expected to exacerbate nutrient loading in the region, and, at the same time, agricultural adaptation to changing conditions is also expected to affect loading through shifting amounts and timing of fertilization. Quantifying these future effects and their interactions necessitates modeling both the human and natural processes as a coupled system, by pairing land use and agricultural management with hydrologic modeling. At the same time, compounding uncertainties arising from the complex interactions in both systems significantly limit our predictive understanding of the region's impacts. This study utilizes the Soil and Water Assessment Tool (SWAT), developed for simulating the impact of various farmer decisions on watershed functions in Western Lake Erie watersheds, and an under-development agent-based model (ABM) for agricultural management decisions. The aim of this study is to use global sensitivity analysis on the coupled ABM and SWAT models to quantify how uncertainty in both models interactively affects nutrient loading. To do so, we will conduct Sobol sensitivity analysis experiments at different levels of coupling assumptions to quantify how various uncertain factors (e.g., soil moisture and crop choice) and their interactions affect our estimates of nutrient loading. The results of this analysis will allow us to quantify how complex interactions and dependencies between both systems amplify the effect of uncertainties. Insights gained from this study will have broader implications for modeling the adaptive co-evolution of human and natural systems under climate change and can inform effective management of nutrient loading in the Great Lakes Region.

Climate Change↗

A fully coupled thermal–microstructural–mechanical finite element process model for directed energy deposition additive manufacturing of Ti–6Al–4V

A fully coupled thermal–microstructural–mechanical finite element modelling framework is developed to investigate the distortion and residual stresses during directed energy deposition (DED) of multi-phase Ti–6Al–4V alloy. The Johnson–Cook constitutive model is used to predict the yield strength of each phase as a function of strain, strain rate and temperature where the flow stress is calculated by a linear mixing rule based on the volumetric phase fractions. A thin-walled rectangular sample is chosen as the reference geometry and the results are compared with experimentally measured in situ thermal history and distortion data, where a reasonable agreement is achieved. The proposed modelling framework with physics-based material constitutive model provides useful information for a better understanding of process–microstructure–property relations in additive manufacturing by DED.

Tunay, Merve↗

New Developments of FENIX Capabilities for Fusion Neutronics Calculations

This presentation summarizes internship work to support new developments of FENIX Capabilities for fusion neutronics calculations. Two coupled multiphysics models are demonstrated for a tokamak model and monoblock divertor model. Results show heating results, temperature distributions, tritium production and transport. A new feature was added to allow coupling OpenMC models with thermomechanics models and was verified.

99 - GENERAL AND MISCELLANEOUS↗

CIGS Technology Advancement via Fundamental Modeling of Defect/Impurity Interactions (Final Technical Report)

The primary goals of the proposed work were to provide modeling tools (and the associated insight which comes along with model development) for design and optimization of CuIn x Ga 1-x Se 2 (CIGS) and CdSeTe (CST) solar cell manufacturing processes and to establish the foundation for comprehensive end-to-end predictive modeling tools to enable optimization of thin film photovoltaic technology for performance, cost, yield, and reliability. The initial focus of efforts within this project was to develop coupled process/optical/device models for CIGS PV technology and to work with Siva Power to apply that TCAD (technology computer-aided design) system to improve the efficiency and reduce manufacturing costs for CIGS solar cells. Our approach to that end was to generate an extensive database of DFT calculations and to use those calculations via statistical thermodynamics methods and Monte Carlo simulation to develop and characterize models for the behavior of native defects as well as intentional and unintentional impurities, including the redistribution of the primary components of CIGS films. Increased effort went toward coupling those models for defect behavior and composition evolution to the performance of multicrystalline CIGS solar cells via prediction of doping level and recombination lifetime as function of manufacturing process. In the second budget period, the project pivoted to developing a similar system for the CdSeTe system, focused especially on understanding the role of Se/Te alloy concentration. Execution of the project resulted in the successful development of TCAD systems for both CIGS and CdSeTe thin film PV within the Synopsys Sentaurus framework by utilizing the Alagator interface. In the first budget period of the project, we developed quantitative models for the major components of CIGS PV and implemented them within a framework that couples process, optical, and device simulation. From the insights we have gained, we identified novel opportunities for enhancing CIGS solar cell performance and have laid the groundwork to further optimize the layer structure, composition profile, and thermal cycles for substantially improved efficiency and lower manufacturing costs. For the CIGS system, process changes to achieve greater than 1% absolute enhancement in efficiency were identified, but testing of those approaches was stymied by lack of a domestic CIGS manufacturing partner after the closure of Siva Power as well as Miasole. For CdSeTe, a fully capable TCAD system only became ready to apply near the end of the project period, so substantial opportunities remain to apply those models to enhance the leading thin film PV technology.

14 SOLAR ENERGY↗

Modeling Isoprene Emission Response to Drought and Heatwaves Within MEGAN Using Evapotranspiration Data and by Coupling With the Community Land Model

We introduce two new drought stress algorithms designed to simulate isoprene emission with the Model of Emissions of Gases and Aerosols from Nature (MEGAN) model. The two approaches include the representation of the impact of drought on isoprene emission with a simple empirical approach for offline MEGAN applications and a more process-based approach for online MEGAN in Community Land Model (CLM) simulations. The two versions differ in their implementation of leaf-temperature impacts of mild drought. For the online version of MEGAN that is coupled to CLM, the impact of drought on leaf temperature is simulated directly and the calculated leaf temperature is considered for the estimation of isoprene emission. For the offline version, we apply an empirical algorithm derived from whole-canopy flux measurements for simulating the impact of drought ranging from mild to severe stage. In addition, the offline approach adopts the ratio ($f$ PET ) of actual evapotranspiration to potential evapotranspiration to quantify the severity of drought instead of using soil moisture. We applied the two algorithms in the CLM-CAM-chem (the Community Atmosphere Model with Chemistry) model to simulate the impact of drought on isoprene emission and found that drought can decrease isoprene emission globally by 11% in 2012. We further compared the formaldehyde (HCHO) vertical column density simulated by CAM-chem to satellite HCHO observations. We found that the proposed drought algorithm can improve the match with the HCHO observations during droughts, but the performance of the drought algorithm is limited by the capacity of the model to capture the severity of drought.

54 ENVIRONMENTAL SCIENCES↗

Cluster dynamics modeling of Mn-Ni-Si precipitates coupled with radiation-induced segregation in low-Cu reactor pressure vessel steels

Formation of precipitates enhanced or induced by irradiation causes hardening and embrittlement of nuclear structural materials. Post-irradiation microstructure characterization of reactor pressure vessel (RPV) steels has shown that precipitation can be strongly associated with radiation-induced segregation (RIS) of solutes on dislocations. However, RIS and precipitation have not been coupled in previous precipitation modeling of RPV steels. Here in this study, a new hybrid and spatially-dependent precipitation model is developed that couples cluster dynamics with RIS, providing an unique way to account for concurrent evolution of heterogeneous cluster densities as well as solute and point defect concentration profiles. The model is applied to study the segregation of Mn, Ni, and Si on dislocations and heterogeneous nucleation of Mn-Ni-Si rich precipitates (MNSPs) in a low-Cu RPV steel. The result shows that the onset of MNSP nucleation on dislocations occurs at the fluence of 2 x 10 23 n.m -2 . The number density and mean radius can reach ~ 10 24 m -3 and 1-2 nm at high fluence, respectively. These observations suggest that the role of RIS and heterogeneous nucleation can be significant for RPV steels under a high fluence of irradiation. Results of simulations adopting various dose rates and dislocation densities show an increased fraction of MNSPs on dislocations at the condition of low dose rate, high dislocation density, and high fluence.

36 MATERIALS SCIENCE↗

A new dynamic zOnal model with air-diffuser (DOMA) - Application to thermal comfort prediction

A new Dynamic zOnal Model with Air-diffuser (DOMA) was developed. Several case studies were investigated and tested to evaluate and validate this program using measurement data. This new model was integrated into a TRaNsient SYstems Simulation program library and coupled with the multi-zone thermal model. The DOMA/TRNSYS coupled model was then used to predict room temperature distribution over an entire day of a single-zone building. The results show that increasing the heating outputs of the electric floor system, for example, from 75 to 200 W/m 2 , would not effectively improve the indoor thermal comfort, since the thermostat will reach the set point first and then turn off the system before the room gets enough heat and reach a comfortable level. This indicates the importance of selecting an appropriate location and set point for the thermostat when using a floor heating system. This potential thermal comfort issue can only be identified through the two-node model with a dynamic zonal model rather than the conventional PMV model, which thus suggests that for optimizing indoor thermal comfort of a building equipped with a time-sensitive control strategy and/or HVAC system, the TSENS results obtained from the two-node model integrated with DOMA are more appropriate than PMVs.

Construction & Building Technology↗

Scattering neutrinos, spin models, and permutations

We consider a class of Heisenberg all-to-all coupled spin models inspired by neutrino interactions in a supernova with N degrees of freedom. These models are characterized by a coupling matrix that is relatively simple in the sense that there are only a few, relative to N , nontrivial eigenvalues, in distinction to the classic Heisenberg spin-glass models, leading to distinct behavior in both the high-temperature and low-temperature regimes. When the momenta of the neutrinos are uniform and random in directions, we can calculate the large- N partition function for the quantum Heisenberg model. In particular, the high-temperature partition function predicts a non-Gaussian density of states, providing interesting counterexamples showing the limits of general theorems on the density of states for quantum spin models. We can repeat the same argument for classical Heisenberg models, also known as rotor models, and we find the high-temperature expansion is completely controlled by the eigenvalues of the coupling matrix, and again predicts non-Gaussian behavior for the density of states as long as the number of eigenvalues does not scale linearly with N . Indeed, we derive the amusing fact that these partition functions are essentially the generating function for counting permutations in the high-temperature regime. Finally, for the case relevant to neutrinos in a supernova, we identify the low-temperature phase as a unique state with the direction of the momenta of the neutrino dictating its coherent state in flavor-space, a state we dub the “flavor-momentum-locked” state. Published by the American Physical Society 2025

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Neutron-rich calcium isotopes within realistic Gamow shell model calculations with continuum coupling

Based on the realistic nuclear force of the high-precision CD-Bonn potential, we have performed comprehensive calculations for neutron-rich calcium isotopes using the Gamow shell model (GSM) which includes resonance and continuum. The realistic GSM calculations produce well binding energies, one- and two-neutron separation energies, predicting that 57 Ca is the heaviest bound odd isotope and 70 Ca is the dripline nucleus. Resonant states are predicted, which provides useful information for future experiments on particle emissions in neutron-rich calcium isotopes. Shell evolutions in the calcium chain around neutron numbers $\textit{N}$ = 32, 34, and 40 are understood by calculating effective single-particle energies, the excitation energies of the first 2 + states and two-neutron separation energies. The calculations support shell closures at 52 Ca ($\textit{N}$ = 32) and 54 Ca ($\textit{N}$ = 34) but show a weakening of shell closure at 60 Ca ($\textit{N}$ = 40). Finally, the possible shell closure at 70 Ca ($\textit{N}$ = 50) is predicted.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Analysis of Fire-Induced Circulations during the FireFlux2 Experiment

Despite recent advances in both coupled fire modeling and measurement techniques to sample the fire environment, the fire–atmosphere coupling mechanisms that lead to fast propagating wildfires remain poorly understood. This knowledge gap adversely affects fire management when wildland fires propagate unexpectedly rapidly and shift direction due to the fire impacts on local wind conditions. In this work, we utilized observational data from the FireFlux2 prescribed burn and numerical simulations performed with a coupled fire–atmosphere model WRF-SFIRE to assess the small-scale impacts of fire on local micrometeorology under moderate wind conditions (10–12 m/s). The FireFlux2 prescribed burn provided a comprehensive observational dataset with in situ meteorological observations as well as IR measurements of fire progression. To directly quantify the effects of fire–atmosphere interactions, two WRF-SFIRE simulations were executed. One simulation was run in a two-way coupled mode in which the heat and moisture fluxes emitted from the fire were injected into the atmosphere, and the other simulation was performed in a one-way coupled mode for which the atmosphere was not affected by the fire. The difference between these two simulations was used to analyze and quantify the fire impacts on the atmospheric circulation at different sections of the fire front. The fire-released heat fluxes resulted in vertical velocities as high as 10.8 m/s at the highest measurement level (20 m above ground level) gradually diminishing with height and dropping to 7.9 m/s at 5.77 m. The fire-induced horizontal winds indicated the strongest fire-induced flow at the lowest measurement levels (as high as 3.3 m/s) gradually decreasing to less than 1 m/s at 20 m above ground level. The analysis of the simulated flow indicates significant differences between the fire-induced circulation at the fire head and on the flanks. The fire-induced circulation was much stronger near the fire head than at the flanks, where the fire did not produce particularly strong cross-fire flow and did not significantly change the lateral fire progression. However, at the head of the fire the fire-induced winds blowing across the front were the strongest and significantly accelerated fire progression. The two-way coupled simulation including the fire-induced winds produced 36.2% faster fire propagation than the one-way coupled run, and more realistically represented the fire progression.

Benik, Jeremy T.↗

A New Efficient Quantitative Multi-component Phase Field: Lattice Boltzmann Model for Simulating Ti6Al4V Solidified Dendrite Under Forced Flow

Ti6Al4V is a widely used, multi-component alloy in additive manufacturing, during which the fluid flow in the molten pool significantly affects the solidified dendrites. To predict and further control the microstructure, modeling and simulating the microstructure evolution play a critical role. In this study, a newly developed, efficient, quantitative multi-component phase-field (PF) model is coupled with a lattice Boltzmann (LB) model to simulate Ti6Al4V solidified dendrite evolution under fluid flow. The accuracy and convergence behavior of the model is validated by the Gibbs–Thomson relation at the dendrite tip. Single and multiple two-dimensional (2D) equiaxed dendrite evolution cases under forced flow were simulated. Results show that the dendrite pattern is influenced remarkably by the fluid flow. Underlying mechanisms of the asymmetrical evolution are revealed by discussing the interaction among the flow, composition distribution and dendrite morphology, quantitatively. The dendrite kinetics are also derived, which ascertains the relationship between tip velocity and undercooling and inlet velocity and is the foundation for larger-scale simulation. We believe that the coupled quantitative multi-component PF–LB framework employed in this study helps in investigating the solidified dendrite morphology evolution in a deep and quantitate manner.

36 MATERIALS SCIENCE↗

Pore‐Scale Modeling of Reactive Transport with Coupled Mineral Dissolution and Precipitation

Abstract We present a new pore‐scale model for multicomponent advective‐diffusive transport with coupled mineral dissolution and precipitation. Both dissolution and precipitation are captured simultaneously by introducing a phase transformation vector field representing the direction and magnitude of the overall phase change. An effective viscosity model is adopted in simulating fluid flow during mineral dissolution‐precipitation that can accurately capture the velocity field without introducing any empirical parameters. The proposed approach is validated against analytical solutions and interface tracking simulations in simplified structures. After validation, the proposed approach is employed in modeling realistic rocks where mineral dissolution and precipitation are dominant at different locations. We have identified three regimes for mineral dissolution‐precipitation coupling: (a) compact dissolution‐precipitation where dissolution is dominant near the inlet and precipitation is dominant near the outlet, (b) wormhole dissolution with clustered precipitation where dissolution generates wormholes in the main flow paths and precipitation clogs the secondary flow paths, and (c) dissolution dominant where all solid grains are gradually dissolved. In the three regimes, the proposed approach provides reliable porosity‐permeability relationships that cannot be described well by traditional macroscale models. We find that the permeability can increase while the overall porosity decreases when the main flow paths are expanded by dissolution and adjacent pore spaces are clogged by precipitation.

58 GEOSCIENCES↗

A light scalar explanation of (g - 2) μ and the KOTO anomaly

The KOTO experiment has recently performed a search for neutral Kaons decaying into neutral pions and a pair of neutrinos. Three events were observed in the KOTO signal region, with an expected background of about 0.05. Since no clear signal of systematic errors have been found, the excess of events in the decay K-L → π 0 v$\overline{v}$ is quite intriguing. One possibility to explain this anomaly would be the presence of a scalar $\phi$ with mass of the order of the pion mass and inducing decays K-L → π 0 $\phi$ which mimic the observed signal. A scalar with mass of the order of the pion mass and a coupling to muons of the order of the Standard Model Higgs coupling could also explain the muon anomalous magnetic moment anomaly (g - 2) μ . We built on these facts to show that a light singlet scalar with couplings to the leptons and quarks as the ones induced by mixing with Higgs states in two Higgs doublet models may lead to an explanation of both anomalies. More specifically, we show that this is the case in the so-called type-X models in which leptons and quarks couple to two different Higgs doublets, and for scalar masses that are in the range between 40 and 70 MeV. Due to the relatively large coupling to leptons required to fit (g - 2) μ , the scalar lifetime accidentally falls into the sub-nanosecond range which is essential to evade the severe proton beam dump experiments and astrophysical constraints, though it becomes sensitive to constraints from electron beam dump experiments. The additional phenomenological properties of this model are discussed.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗