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At least 433 records · Page 24

Generative machine learning for detector response modeling with a conditional normalizing flow

In this paper, we explore the potential of generative machine learning models as an alternative to the computationally expensive Monte Carlo (MC) simulations commonly used by the Large Hadron Collider (LHC) experiments. Our objective is to develop a generative model capable of efficiently simulating detector responses for specific particle observables, focusing on the correlations between detector responses of different particles in the same event and accommodating asymmetric detector responses. Here, we present a conditional normalizing flow model ($\mathcal{CNF}$) based on a chain of Masked Autoregressive Flows, which effectively incorporates conditional variables and models high-dimensional density distributions. We assess the performance of the $\mathcal{CNF}$ model using a simulated sample of Higgs boson decaying to diphoton events at the LHC. We create reconstruction-level observables using a smearing technique. We show that conditional normalizing flows can accurately model complex detector responses and their correlation. This method can potentially reduce the computational burden associated with generating large numbers of simulated events while ensuring that the generated events meet the requirements for data analyses. We make our code available at https://github.com/allixu/normalizing_flow_for_detector_response

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Modeling plasma toroidal flow profile control via NTV torque with n = 2 3D fields in MAST-U

Toroidal modeling utilizing the MARS-Q code shows that large (compared to electromagnetic torque) neoclassical toroidal viscous (NTV) torque can be achieved in the plasma core region in reference MAST(-U) L-mode plasmas, by applying the n=2 (n is the toroidal mode number) 3-D fields generated by the magnetic coils used for controlling the edge localized mode and/or by the error field correction coils. Large NTV torque, occurring at relatively slow plasma flow, in combination with strong variation of the torque amplitude versus the coil phasing of the 3-D coils, offers a tool to control the plasma toroidal rotation profile in spherical tokamaks. To effectively employ the toroidal NTV torque, the potentially fast initial flow needs to first be damped by 3-D fields. In conclusion, MARS-Q quasi-linear initial value simulations demonstrate that this is achievable in MAST-U, within the designed 3-D coil current capability for the device.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Modeling of fluid injection-induced fault reactivation using coupled fluid flow and mechanical interface model

The present study is aimed at developing a numerical model to reproduce coupled hydro-mechanical processes associated with fault reactivation by fluid injection in low permeability rock, as part of the DECOVALEX-2019 project Task B. We proposed a modeling approach for simulating the processes using the TOUGH-FLAC simulator, and modeled a fault reactivation experiment conducted at Mont Terri Rock Laboratory in Switzerland. The first step of the study involved benchmark calculations considering a simplified fault plane and geometry. Fluid flow along a fault was modeled using elements of aperture-sized thickness on the basis of Darcy's law and the cubic law in TOUGH2, whereas the mechanical behavior of a single fault was represented by zero-thickness interface elements in FLAC3D upon which a slip and/or separation is allowed. A methodology to connect a TOUGH2 volume element to a FLAC3D interface element was developed for handling the hydro-mechanical interactions on the fault during fluid injection. Two different fault models for describing the evolutions of hydraulic aperture by elastic fracture opening and failure-induced aperture increase were considered in the benchmark calculations. In the coupling process, the changes in geometrical features and hydrological properties induced by mechanical deformation were continuously updated. The transient responses of the fault and host rock to stepwise pressurization were examined during the simulation. The hydro-mechanical behavior, including the injection flow rate, pressure distribution around the borehole, stress conditions, and displacements in normal and shear directions were monitored in the surrounding rock and along the fault. The results of benchmark calculations suggest that the developed model reasonably represents the hydro-mechanical behavior of a fault and the surrounding rock. This modeling approach was applied to the fault reactivation experiment of the Mont Terri Rock Laboratory. In this interpretive modeling, a parametric study was conducted to examine the effects of input parameters regarding in situ stress and fault properties on the hydro-mechanical responses of the fault to water injection. Then, an optimal parameter set to reproduce the field experiment results was chosen by trial-and-error. The injection flow rate and pressure response during fault reactivation closely matched those obtained at the site, which indicates the capability of the model to appropriately capture the progressive pathway evolution during fault reactivation tests at the site. Finally, the anchor displacements were overestimated by the model, but a fair agreement was obtained in terms of the order of magnitude and the variation tendency.

58 GEOSCIENCES↗

SPH Modeling of Biomass Granular Flow: Engineering Application in Hoppers and Augers

Numerical modeling of granular biomass material flow in handling operations is indispensable to decipher flow upsets, commonly manifested as clogging and jamming in hoppers and augers. With a computational tool developed based on smoothed particle hydrodynamics (SPH), we simulated the hopper flow and auger feeding of six granular biomass materials. The good agreement between the experimental and numerical flow rates demonstrated the capability of the developed SPH solver in modeling the complicated flow of granular biomass materials. Further, the impact of physical and numerical parameters is investigated, and the major results show that the hopper flow pattern is controlled by shear band evolution; hopper clogging is collectively influenced by the opening size, wall friction, and material packing, and the impact of material compressibility on the auger feed rate is minimal. These parametric studies validate the solver’s robustness in simulating biomass flow in handling equipment and demonstrate that the SPH computational tool can provide insights about granular flow mechanics to facilitate handling equipment design and optimize handling operations.

09 BIOMASS FUELS↗

Computational Fluid Dynamics-Based Modeling of Methane Flows Around Oil and Gas Equipment

Recent studies estimate that emissions from oil and gas production facilities contribute between 20 and 50% of the total methane ( CH 4 ) emitted in the US; therefore, quantifying and reducing these emissions are crucial for achieving climate goals. Methane quantification depends on both measuring methane concentrations and converting them to emissions through a modeling framework. Currently, simple atmospheric dispersion models are primarily used to quantify emissions and concentrations, but these estimates are highly uncertain when quantifying emissions from complex aerodynamic sources, such as oil and gas facilities. This investigation used a CFD modeling approach, which can account for aerodynamic complexity but has hitherto not been used to model methane concentrations downwind of a methane release of a known rate, and compared it against in situ measurements. High-time-resolution (1 Hz) methane concentration and meteorological data were measured during experiments conducted at the METEC on 21 March and 11 July 2024. The METEC site configuration, measured wind data, and controlled emission rates were used as input for the CONVERGE CFD model to model downwind CH 4 concentration. The modeling was carried out between 20 and 70 m, from two different points of release in two separate controlled-release experiments, one from a separator and another from a wellhead. In these experiments, we found that the CFD model could predict the CH 4 concentrations downwind of the release to a good degree. The model was evaluated on multiple metrics to assess its performance in estimating methane concentrations at typical fence line distances (∼30 m). These results help us to understand external flows and the ability of CFD models to predict downwind concentrations in aerodynamically complex environments.

03 NATURAL GAS↗

Towards a data-driven model of hadronization using normalizing flows

We introduce a model of hadronization based on invertible neural networks that faithfully reproduces a simplified version of the Lund string model for meson hadronization. Additionally, we introduce a new training method for normalizing flows, termed MAGIC, that improves the agreement between simulated and experimental distributions of high-level (macroscopic) observables by adjusting single-emission (microscopic) dynamics. Our results constitute an important step toward realizing a machine-learning based model of hadronization that utilizes experimental data during training. Finally, we demonstrate how a Bayesian extension to this normalizing-flow architecture can be used to provide analysis of statistical and modeling uncertainties on the generated observable distributions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Enhanced physics-constrained deep neural networks for modeling vanadium redox flow battery

Numerical simulation has become indispensable in advancing cost-effective process optimization and control of flow batteries. We propose an enhanced version of the physics-constrained deep neural network (PCDNN) approach to provide high-accuracy voltage predictions in the vanadium redox flow batteries (VRFBs). The purpose of the PCDNN approach is to enforce the physics-based zero-dimensional (0D) VRFB model in a neural network to assure model generalization for various battery operation conditions. However, limited by the simplifications of the 0D model, the PCDNN cannot capture sharp voltage changes in the extreme SOC regions. To improve the accuracy of voltage prediction at extreme ranges, we introduce a second (enhanced) DNN to mitigate the prediction errors carried from the 0D model itself and call the resulting approach enhanced PCDNN (ePCDNN). By comparing with experimental data, we demonstrate that the ePCDNN approach can accurately capture the voltage response throughout the charge–discharge cycle, including the tail region of the voltage discharge curve. The loss function for training the ePCDNN is designed to be flexible by adjusting the weights of the physics-constrained DNN and the enhanced DNN. In conclusion, this allows the ePCDNN framework to be transferable to battery systems with variable physical model fidelity.

25 ENERGY STORAGE↗

Analytical modeling for redox flow battery design

Deeper market penetration of redox flow batteries requires optimization of the cell performance. Though important for optimization, detailed analytical solutions have not been developed for electrolyte flow, mass and charge transport, and reaction kinetics within redox flow batteries. To this end, here we present analytical solutions to active species concentration and over-potential based on advection-diffusion transport for ions and Bulter-Volmer model for interface reaction kinetics. The solutions were validated with results from a finite element model. These solutions were then applied to investigate the relationship between over-potential and state of charge, current density, reaction rate constant, flow velocity, diffusivity, total active species concentration, and electrode structure. Explicit formulas were identified for minimum activation over-potential and limiting current density as well as their dependence on electrolyte properties, operation conditions, and electrode structure. With our new mathematical formulas, this work provides a theoretical framework for flow battery design.

25 ENERGY STORAGE↗

A mathematical model of asynchronous data flow in parallel computers *

Abstract We present a simplified model of data flow on processors in a high-performance computing framework involving computations necessitating inter-processor communications. From this ordinary differential model, we take its asymptotic limit, resulting in a model which treats the computer as a continuum of processors and data flow as an Eulerian fluid governed by a conservation law. We derive a Hamilton–Jacobi equation associated with this conservation law for which the existence and uniqueness of solutions can be proven. We then present the results of numerical experiments for both discrete and continuum models; these show a qualitative agreement between the two and the effect of variations in the computing environment’s processing capabilities on the progress of the modelled computation.

Barnard, Richard C.↗

Generative AI models for learning flow maps of stochastic dynamical systems in bounded domains

Simulating stochastic differential equations (SDEs) in bounded domains, presents significant computational challenges due to particle exit phenomena, which requires accurate modeling of interior stochastic dynamics and boundary interactions. Despite the success of machine learning-based methods in learning SDEs, existing learning methods are not applicable to SDEs in bounded domains because they cannot accurately capture the particle exit dynamics. We present a unified hybrid data-driven approach that combines a conditional diffusion model with an exit prediction neural network to capture both interior stochastic dynamics and boundary exit phenomena. Our ML model consists of two major components: a neural network that learns exit probabilities using binary cross-entropy loss with rigorous convergence guarantees, and a training-free diffusion model that generates state transitions for non-exiting particles using closed-form score functions. The two components are integrated through a probabilistic sampling algorithm that determines particle exit at each time step and generates appropriate state transitions. Here, the performance of the proposed approach is demonstrated via three test cases: a one-dimensional simplified problem for theoretical verification, a two-dimensional advection-diffusion problem in a bounded domain, and a three-dimensional problem of interest to magnetically confined fusion plasmas.

Bounded domains↗

Hydrologic Data for the Groundwater Flow and Contaminant Transport Model of Corrective Action Units 101 and 102: Central and Western Pahute Mesa, Nye County, Nevada, Revision 1

This hydrologic data document (HDD) has been prepared for Corrective Action Units (CAUs) 101 and 102, Central and Western Pahute Mesa, in order to support the development of a groundwater flow and contaminant transport model. Central and Western Pahute Mesa are two of the five CAUs on the Nevada National Security Site (NNSS) (formerly the Nevada Test Site [NTS]) used for underground nuclear testing (Figure 1-1). The nuclear tests resulted in groundwater contamination in the vicinity of the underground test areas. As a result, the U.S. Department of Energy (DOE), Environmental Management (EM) Nevada Program is currently conducting a corrective action investigation (CAI) of the Pahute Mesa underground test areas. This work is a part of the Underground Test Area (UGTA) Activity in accordance with the Federal Facility Agreement and Consent Order (FFACO) (1996, as amended). The CAU groundwater flow and transport model is composed of two pieces, a flow model and a transport model, that together provide the contaminant boundary forecasts required by the FFACO. The hydrologic data necessary for the flow model portion of the CAU model are presented in this report. The transport data necessary for the transport model portion of the CAU model will be provided in a separate report.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

MENT-Flow: maximum-entropy phase space tomography using normalizing flows

Generative models can be trained to reproduce low-dimensional projections of high-dimensional phase space distributions. Normalizing flows are generative models that parameterize invertible transformations, allowing exact probability density evaluation and sampling. Consequently, flows are unbiased entropy estimators and could be used to solve the high-dimensional maximum-entropy tomography (MENT) problem. In this work, we evaluate a flow-based MENT solver (MENT-Flow) against exact maximum-entropy solutions and Minerbo's iterative MENT algorithm in two dimensions.

Hoover, Austin↗

Slip velocity boundary conditions for the lattice Boltzmann modeling of microchannel flows

Abstract Slip flows in ducts are important in numerous engineering applications, most notably in microchannel flows. Compared to the standard no‐slip Dirichlet condition, the case of slip formulates as a Robin‐type condition for the fluid tangential velocity. Such an increase in mathematical complexity is accompanied by a more challenging numerical transcription. The present work concerns with this topic, addressing the modeling of the slip velocity boundary condition in the lattice Boltzmann method (LBM) applied to steady slow viscous flows inside ducts of nontrivial shapes. As novelty, we extend the newly revised local second‐order boundary (LSOB) Dirichlet fluid flow method [ Philos. Trans. R. Soc. A 378, 20190404 (2020)] to implement the slip velocity condition within the two‐relaxation‐time (TRT) framework. The LSOB follows an in‐node philosophy where its operation principle seeks to explicitly reconstruct the unknown boundary populations in the form of a third‐order accurate Chapman–Enskog expansion, where the wall slip condition is built‐in as a normal Taylor‐type condition. The key point of this approach is that the required first‐ and second‐order momentum derivatives, rather than computed through nonlocal finite difference approximations, are locally determined through a simple local linear algebra procedure, whose formulation is particularly aided by the TRT symmetry argument. To express the obtained derivatives, two approaches are considered, called and , which operate with node and wall variables, respectively. These two formulations are developed to prescribe the physical slip condition over plane and curved walls, including the corners. Their consistency and accuracy characteristics are examined against alternative linkwise strategies to impose the wall slip velocity, such as the kinetic‐based diffusive bounce‐back scheme, the central linear interpolation slip scheme, and the multireflection slip scheme. The several slip schemes are tested over different 3D microchannel configurations, with walls not conforming with the LBM uniform mesh. Numerical tests confirm the advanced accuracy characteristics of the proposed LSOB slip boundary scheme, revealing the added challenge of the wall slip modeling, and that parabolic accuracy is a necessary requirement to reach second‐order accuracy within this problem class.

Silva, Goncalo↗

Flow and thermal modelling of the argon volume in the DarkSide-20k TPC

The DarkSide-20k dark matter experiment, currently under construction at LNGS, features a dual-phase time projection chamber (TPC) with a ∼ 50 t argon target from an underground well. At this scale, it is crucial to optimise the argon flow pattern for efficient target purification and for fast distribution of internal gaseous calibration sources with lifetimes of the order of hours. To this end, we have performed computational fluid dynamics simulations and heat transfer calculations. The residence time distribution shows that the detector is well-mixed on time-scales of the turnover time (∼ 40 d). Notably, simulations show that despite a two-order-of-magnitude difference between the turnover time and the half-life of 83m Kr of 1.83 h, source atoms have the highest probability to reach the centre of the TPC 13 min after their injection, allowing for a homogeneous distribution before undergoing radioactive decay. We further analyse the thermal aspects of dual-phase operation and define the requirements for the formation of a stable gas pocket on top of the liquid. We find a best-estimate value for the heat transfer rate at the liquid-gas interface of 62 W with an upper limit of 144 W and a minimum gas pocket inlet temperature of 89 K to avoid condensation on the acrylic anode. This study also informs the placement of liquid inlets and outlets in the TPC. The presented techniques are widely applicable to other large-scale, noble-liquid detectors.

47 OTHER INSTRUMENTATION↗

An approximate inertial manifold (AIM) based closure for turbulent flows

A closure model for turbulent flows is developed based on a dynamical system theory. An appropriately discretized formulation of the governing equations is considered for this process. The key ingredient is an approximation of the system’s attractor, where all the trajectories in phase space are confined. This approximate inertial manifold based approach provides a path to track trajectories of the system in a lower-dimensional subspace. Unlike conventional coarse-graining approaches, the turbulent field is decomposed into resolved and unresolved dynamics using the properties of the governing equations. The novelty of the approach relies on the reconstruction of the unresolved field constrained by the governing equations. A posteriori tests for homogeneous isotropic turbulence and the Kuramoto–Sivashinsky equation show promising results for considerable dimension reduction with strong convergence properties. The proposed model outperforms the dynamic Smagorinsky model, and the computational overhead is competitive with similar approaches.

97 MATHEMATICS AND COMPUTING↗

Fractional Modeling in Action: A Survey of Nonlocal Models for Subsurface Transport, Turbulent Flows, and Anomalous Materials

Modeling of phenomena such as anomalous transport via fractional-order differential equations has been established as an effective alternative to partial differential equations, due to the inherent ability to describe large-scale behavior with greater efficiency than fully-resolved classical models. In this review article, we first provide a broad overview of fractional-order derivatives with a clear emphasis on the stochastic processes that underlie their use. We then survey three exemplary application areas – subsurface transport, turbulence, and anomalous materials – in which fractional-order differential equations provide accurate and predictive models. For each area, we report on the evidence of anomalous behavior that justifies the use of fractional-order models, and survey both foundational models as well as more expressive state-of-the-art models. We also propose avenues for future research, including more advanced and physically sound models, as well as tools for calibration and discovery of fractional-order models.

97 MATHEMATICS AND COMPUTING↗

Next Generation Co-Molded One-Piece Automotive Parts

The purpose of this project was to determine the feasibility of co-molding Class A Sheet Molding Compound (SMC), structural SMC, and continuous fiber prepreg materials to produce a single piece co-molded automotive part, such as a hood. The combination of the three molding materials and the incorporation of selective design features (ribs, flanges, corrugations) was expected to eliminate the need for inner reinforcement panels, significantly reducing tooling costs and simplifying the manufacturing process. A multi-material solution would also result in significant weight savings. The scope of this project included the material characterization of the three materials, development of cure and flow simulation models, and validation of the models against parts molded with different combinations of the materials on an 11”x11” plaque tool with rib features. The intent of this project was to apply the learnings obtained from co-molding a part with simplified geometry to a Phase 2 project that would produce a single piece hood, co-molded with the same materials. Resins from INEOS Composites were provided to IDI to produce SMC and continuous fiber prepregs. Purdue University and INEOS Composites characterized the rheological and curing behavior of the different materials as well as the mechanical properties of the co-molded parts. This data was used by Purdue University to create simulation models. Models were created to predict both flow patterns and predict mechanical properties of different laminate constructions in and around the ribs. Michigan State University - Corktown validated Purdue’s models by co-molding the three materials in different combinations on a tool containing rib features provided by Century Tool. The co-molded parts were evaluated against the simulation models by Purdue, Corktown and INEOS. The project team demonstrated the following: • The ability to obtain a cohesive co-molded structure made up of Class A SMC, Structural SMC, and continuous fiber prepreg. • The ability to obtain a co-molded part with a Class A surface • Modeling of flow and fiber orientation • Modeling to predict mechanical properties of multi-material co-molded structures The predicted flow behavior and fiber orientation from simulations were then compared with the molded samples. Exact local orientation state was difficult to compare between microscopy and flow simulation, but captured general trends. Multi-material flow behavior was generally modeled well with SMC materials, but the introduction of woven material sheets requires further model development. Purdue compared the predicted versus actual mechanical properties, and INEOS Composites evaluated the surface appearance of unpainted and painted co-molded parts. The models developed by Purdue demonstrated that the mechanical properties can be predicted for parts with varying material configurations. The resulting models can be applied to future co-molded part design, tooling design, and molding conditions.

36 MATERIALS SCIENCE↗