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At least 1,315 records · Page 73

Wind Turbine Noise Code Benchmark: A Comparison and Verification Exercise: Preprint

In a number of institutions and companies, researchers and engineers are developing modeling numerical frameworks that are used to predict the aerodynamic noise emission from a wind turbine rotor. The simulation codes vary from empirically-tuned engineering models to high-fidelity computational ones. Their common feature is the fact that they all specifically model the main aerodynamic noise mechanisms occurring at the rotating blades, namely trailing edge noise and turbulent inflow noise. Nevertheless, it can be expected that these different modeling frameworks will produce different results for a same given rotor design, and identical operating conditions. Trailing edge noise is put at the forefront of the study as it is recognized as the main audible source of noise from wind turbines. The present benchmark aims at comparing the results from the different modeling approaches, and drawing some conclusions from these comparisons. This effort, denoted as Wind Turbine Noise Code benchmark, was initiated in 2019 as a joint-activity between the IEA Wind Task 39 (Quiet Wind Turbine Technology) and Task 29 (Detailed Aerodynamics of Wind Turbines, now Task 47). In addition to the investigation of the noise emissions themselves, the rotor aerodynamic characteristics are investigated as they have a significant impact on the noise generation mechanisms. A number of test cases are defined and the aerodynamic and aeroacoustic predictions from the various models are compared. There exist some discrepancies between the different methods, but it is difficult to conclude if one methodology is better than another in order to design a wind turbine with noise as a constraint.

aeroacoustics↗

A Scientist-in-the-Loop Data Analytics Framework for Intelligent Simulation Model Tuning and Validation

This project developed a scientist-in-the-loop data analytics framework for intelligent simulation model tuning and validation, targeting the Weather Research and Forecasting (WRF) model and its solar energy variant, WRF-Solar-BNL. Domain experts, such as climate scientists, depend on large-scale numerical simulations for knowledge discovery and decision-making, yet the complexity of parameter tuning and the disconnect between automated optimization and domain expertise pose significant challenges. We extended an interactive visual analytics framework that enables domain experts to observe and intervene in the computational steering process by identifying disagreements between the simulation model, surrogate model, and the expert’s domain knowledge. Using Bayesian Optimization with Gaussian Process Regression as the surrogate model, our system allows users to probe parameter relationships, analyze correlation patterns, and adjust tuning parameters in real time. We developed use cases for solar irradiance forecasting through sustained collaboration with Brookhaven National Laboratory, resolving critical model configuration challenges and achieving meaningful reductions in prediction error. The project supported one PhD student, one MS student, and eight undergraduate students across three Data Science Capstone projects, resulting in one master’s thesis.

Dasgupta, Aritra [New Jersey Institute of Technolo↗

Scheduling and Control of Flexible Building Loads for Grid Services Based on a Virtual Battery Model

This paper presents a framework for modeling, scheduling, and controlling residential thermostatically controlled loads (TCLs) to provide multiple grid services, such as energy shifting, peak load reduction, and ancillary services. A modeling method is proposed to characterize the aggregate flexibility from heterogeneous TCLs using a battery-equivalent model. Based on the flexibility model, a multi-period optimal scheduling formulation is developed to best utilize the flexibility from building loads and maximize total benefits from stacked value streams. An algorithm is proposed to control individual TCLs to follow the desired power consumption in real-time. The proposed methods are illustrated and validated through simulations.

Wu, Di↗

Probabilistic Modeling of a Three-Stage Human Landing System Architecture

Space Policy Directive-1 has led to NASA partnerships with commercial entities on procurement which includes the development of the Human Landing System (HLS) [1]. With the goal of delivering human crew to the lunar surface by 2024, system uncertainties become an important obstacle to the maturation of multiple new, driving technologies and mission concepts of the HLS program. As unmitigated uncertainties have previously led to failed development programs, these risks and their impacts must be understood and handled to ensure program success [2]. Sources of uncertainty include novel engine designs and configurations, increased reliance on cryogenic fluid management(CFM), and refueling technologies—which propagate as high-level performance metrics such as overall propellant mass and engine performance. Also, the occurrence of operational uncertainties—e.g. launch conditions or need to abort during the mission—can cause cascading effects on the rest of the mission that are difficult to definitively quantify, and are outside the scope of control. These concrete examples and other occurrences can be categorized as either epistemic or aleatory uncertainties.Epistemic uncertainty arises due to a lack of knowledge and can be alleviated with design and program maturation. Aleatory uncertainty is due to the inherent randomness of the system and cannot be directly reduced, unlike epistemic uncertainty. Robust design and probabilistic methods can compensate for aleatory effects. A taxonomy of uncertainty is referred to for this work [3]. In this paper, a probabilistic methodology to handle uncertainties has been demonstrated on a three-element HLS concept [1, 4], which allows tracking of current best estimates of the concept and assessment of concept design robustness against uncertainties. A sample case has been completed for this abstract, and an expansion on the methodology will be included in the final paper. This methodology has two key parts: first, the creation of a dynamic architecture model of a three-element HLS concept; and second, its use with surrogate modeling and range estimating techniques to capture and propagate uncertainties. This abstract will cover the basics of the approach used, and further details and justifications will be in the final paper.The mission profile associated with this three-element concept (Fig 1) was modeled as a set of mission events that facilitated mass changes, idles, or spacecraft maneuvers. The mission profile scope starts with each element’s NRHO orbit insertion and aggregation and ends at post-sortie rendezvous with Orion. More detail on the mission profile will be in the final paper. The DYnamic Rocket EQuation Tool (DYREQT), a space systems synthesis and sizing framework used by NASA, was used as the physics framework to model the HLS architecture for applying the probabilistic methodology [5, 6]. Specifically, a parametric representation of the lander, ascent, and transfer elements and the mission profile of each element was established, with vehicle and mission parameters available as inputs to allow for a dynamic model. Each vehicle stage was modeled with high-level performance metrics, using Isp and propellant mass fraction (PMF) to remain parametric. For the probabilistic analysis, uncertainties of interest within the HLS concept were enumerated and represented as parameters within the DYREQT model as inputs for vehicle stages or mission profile events. These parameters were frozen at their nominal values for the purposes of baselining architecture performance and sizing the vehicle appropriately based on reference documentation [1]. Range estimating—a probabilistic method that combines Monte Carlo sampling, focus on critical parameters, and heuristics to assess risk and opportunities—is traditionally used with Mass Equipment Lists (MELs), but has been adapted with operational parameters as well as vehicle parameters in theDYREQT model to capture mission uncertainty alongside vehicle uncertainty [7, 3]. This method was selected due to its application and insight on a system from a bottom-up perspective, independence from historical rules of thumb, and ability to generate sensitivities based on design decisions and uncertainties. As a sample case for the abstract, the boiloff rates of the vehicle elements and the loiter times during the mission (simulating launch time variations and changing window of opportunities) were used with range estimating to provide preliminary results. To perform the range estimation portion of this methodology (depicted in Fig. 3, further details in final paper), the DYREQT model was sampled using a Design of Experiments (DoE) to efficiently explore the architecture design space with respect to the sample set of uncertainty parameters; 5,000 cases via Latin Hypercube Sampling were computed on the DYREQT architecture model. Then, the results were used to create surrogate models, multivariate regressions that can visualize hypercube trends in the design space, of the architecture with respect to the uncertainty parameters. Range estimating was applied to the surrogates instead of the actual models, which saves computational expense due to the bulk of cases needed for the Monte Carlo simulation as part of range estimating. Uncertainty parameters were sampled independently from triangular distributions using the DoE ranges as ‘min’ and ‘max’, and the nominal value as ‘most likely’. Based engineering intuition, some uncertainty parameters are correlated—e.g. if the main propellant has a high boil-off rate, the oxidizer should follow suit as both are related to CFM technology.While a Monte Carlo simulation samples all inputs as independent, the results would show model correlations; thus, it is efficient to sample the inputs as correlated. Using a correlation matrix constructed for the uncertainty parameters, previously independent samples were transformed to perform a Correlated Monte Carlo. A table for the DoE ranges and probability distribution parameters is shown in Table 1, and more details on Correlated Monte Carlo Simulations will be discussed in the final paper. The model’s resulting DoE showed that multivariate polynomial equations fit via least squares method captured its behavior accurately for the sample case. For the Correlated Monte Carlo Simulation, a positive correlation between fuel and oxidizer boiloff rates was used as a demonstration. 10,000 cases were computed with the surrogates and the launched masses for each vehicle element was collated. The results can be displayed in a probability density function (PDF), showing the impact of the uncertainty parameters chosen. Integrating the PDFs will yield a cumulative distribution function (CDF) that shows the cumulative probability of a given value on the x-axis. For the sample case, the elements’ launch mass margin was calculated and represented in as CDFs, as a demonstrated representation of figures of merit for the HLS concept. For the lander and ascent elements, the NRHO mass insertion limit is 16t; the transfer element has a limit of 30t [1]. It can be seen with Figure 2 that this probabilistic methodology can provide insight into mass margin with respect to the uncertainties being modeled. Currently, the results show that the lander (descent) vehicle element has the most restrictive design space; it is the only element to show a 10% probability of negative margin. Further analysis on the Monte Carlo results will show sensitivities for driving constraints and parameters for architecture feasibility, which can lead to establishing potential mission rules.The combination of range estimating with a parametric architecture model for HLS demonstrated the capability of this probabilistic methodology in a sample case. As the HLS development progresses, this methodology has the potential for keeping current best estimates of architecture performance for awarded concepts due to the flexibility in DYREQT’s modeling framework and its parametric nature. Concept maturation and increased epistemic knowledge can be injected into the model probabilistic modeling, and thus continue to track probability of mission success.

Stephanie Y Zhu↗

The Application of Modeling and Simulation in Capacity Management within the ITIL Framework

Tightly integrating modeling and simulation techniques into Information Technology Infrastructure Library (ITIL) practices can be one of the driving factors behind a successful and cost-effective capacity management effort for any Information Technology (IT) system. ITIL is a best practices framework for managing IT infrastructure, development and operations. Translating ITIL theory into operational reality can be a challenge. This paper aims to highlight how to best integrate modeling and simulation into an ITIL implementation. For cases where the project team initially has difficulty gaining consensus on investing in modeling and simulation resources, a clear definition for M&S implementation into the ITIL framework, specifically its role in supporting Capacity Management, is critical to gaining the support required to garner these resources. This implementation should also help to clearly define M&S support to the overall system mission. This paper will describe the development of an integrated modeling approach and how best to tie M&S to definitive goals for evaluating system capacity and performance requirements. Specifically the paper will discuss best practices for implementing modeling and simulation into ITIL. These practices hinge on implementing integrated M&S methods that 1) encompass at least two or more predictive modeling techniques, 2) complement each one's respective strengths and weaknesses to support the validation of predicted results, and 3) are tied to the system's performance and workload monitoring efforts. How to structure two forms of modeling: statistical and simUlation in the development of "As Is" and "To Be" efforts will be used to exemplify the integrated M&S methods. The paper will show how these methods can better support the project's overall capacity management efforts.

Rahmani, Sonya↗

Model correction and updating of a stochastic degradation model for failure prognostics of miter gates

Understanding the degradation of the quoin block is vital for failure prognostics in miter gates. Due to the complicated degradation mechanism, degradation models based on simplifications and assumptions cannot accurately describe the damage evolution. It is observed that small errors in a simplified degradation model can lead to a large discrepancy in the remaining useful life estimation attributed to error accumulation over time. Aiming to address this issue in failure prognostics, this paper presents a dynamic model correction framework for a simplified degradation model using strain measurements. In the proposed framework, a polynomial chaos expansion (PCE) model is employed to compensate the missing physics in a simplified stochastic degradation model. Here, a maximum likelihood estimation method is developed to estimate the uncertain parameters of the simplified physics-based degradation model along with the unknown PCE model parameters using strain measurements as the observables. The updated damage degradation model is then applied to failure prognostics of a miter gate. Results of a case study show that the proposed approach can effectively improve the accuracy of failure prognostics in miter gates.

42 ENGINEERING↗

Inverse design of nanoporous crystalline reticular materials with deep generative models

Reticular frameworks are crystalline porous materials that form via the self-assembly of molecular building blocks in different topologies, with many having desirable properties for gas storage, separation, catalysis, biomedical applications and so on. The notable variety of building blocks makes reticular chemistry both promising and challenging for prospective materials design. Here we propose an automated nanoporous materials discovery platform powered by a supramolecular variational autoencoder for the generative design of reticular materials. We demonstrate the automated design process with a class of metal–organic framework (MOF) structures and the goal of separating carbon dioxide from natural gas or flue gas. Our model shows high fidelity in capturing MOF structural features. Here, we show that the autoencoder has a promising optimization capability when jointly trained with multiple top adsorbent candidates identified for superior gas separation. MOFs discovered here are strongly competitive against some of the best-performing MOFs/zeolites ever reported.

36 MATERIALS SCIENCE↗

A generative artificial intelligence framework based on a molecular diffusion model for the design of metal-organic frameworks for carbon capture

Metal-organic frameworks (MOFs) exhibit great promise for CO 2 capture. However, finding the best performing materials poses computational and experimental grand challenges in view of the vast chemical space of potential building blocks. Here, we introduce GHP-MOFassemble, a generative artificial intelligence (AI), high performance framework for the rational and accelerated design of MOFs with high CO 2 adsorption capacity and synthesizable linkers. GHP-MOFassemble generates novel linkers, assembled with one of three pre-selected metal nodes (Cu paddlewheel, Zn paddlewheel, Zn tetramer) into MOFs in a primitive cubic topology. GHP-MOFassemble screens and validates AI-generated MOFs for uniqueness, synthesizability, structural validity, uses molecular dynamics simulations to study their stability and chemical consistency, and crystal graph neural networks and Grand Canonical Monte Carlo simulations to quantify their CO 2 adsorption capacities. We present the top six AI-generated MOFs with CO 2 capacities greater than 2m mol g -1 , i.e., higher than 96.9% of structures in the hypothetical MOF dataset.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Toward flow control: An assessment of the curled wake model in the FLORIS framework

In this work, a new controls-oriented wake model is modified and compared to an analytical Gaussian wake model, high-fidelity simulation data, and experimental wind tunnel campaign. This model, called the curled wake model, captures a wake phenomenon that occurs behind yawed turbines, modeled as a collection of vortices shed from the rotor plane. Through turbine simulations, these vortices are shown to have a significant impact on the prediction of the wake steering's performance. Overall, the results support the concept of secondary steering, or a yawed turbine's ability to deflect the wake of a downstream turbine, and suggest that future turbine wake studies and yaw optimizations should include the curled wake phenomenon.

17 WIND ENERGY↗

GDSA Framework Development and Process Model Integration FY2022

The Spent Fuel and Waste Science and Technology (SFWST) Campaign of the U.S. Department of Energy (DOE) Office of Nuclear Energy (NE), Office of Spent Fuel & Waste Disposition (SFWD) is conducting research and development (R&D) on geologic disposal of spent nuclear fuel (SNF) and high-level nuclear waste (HLW). A high priority for SFWST disposal R&D is disposal system modeling (Sassani et al. 2021). The SFWST Geologic Disposal Safety Assessment (GDSA) work package is charged with developing a disposal system modeling and analysis capability for evaluating generic disposal system performance for nuclear waste in geologic media. This report describes fiscal year (FY) 2022 advances of the Geologic Disposal Safety Assessment (GDSA) performance assessment (PA) development groups of the SFWST Campaign. The common mission of these groups is to develop a geologic disposal system modeling capability for nuclear waste that can be used to assess probabilistically the performance of generic disposal options and generic sites. The modeling capability under development is called GDSA Framework (pa.sandia.gov). GDSA Framework is a coordinated set of codes and databases designed for probabilistically simulating the release and transport of disposed radionuclides from a repository to the biosphere for post-closure performance assessment. Primary components of GDSA Framework include PFLOTRAN to simulate the major features, events, and processes (FEPs) over time, Dakota to propagate uncertainty and analyze sensitivities, meshing codes to define the domain, and various other software for rendering properties, processing data, and visualizing results.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Reconfigurable Model Execution in the OpenMDAO Framework

NASA's OpenMDAO framework facilitates constructing complex models and computing their derivatives for multidisciplinary design optimization. Decomposing a model into components that follow a prescribed interface enables OpenMDAO to assemble multidisciplinary derivatives from the component derivatives using what amounts to the adjoint method, direct method, chain rule, global sensitivity equations, or any combination thereof, using the MAUD architecture. OpenMDAO also handles the distribution of processors among the disciplines by hierarchically grouping the components, and it automates the data transfer between components that are on different processors. These features have made OpenMDAO useful for applications in aircraft design, satellite design, wind turbine design, and aircraft engine design, among others. This paper presents new algorithms for OpenMDAO that enable reconfigurable model execution. This concept refers to dynamically changing, during execution, one or more of: the variable sizes, solution algorithm, parallel load balancing, or set of variables-i.e., adding and removing components, perhaps to switch to a higher-fidelity sub-model. Any component can reconfigure at any point, even when running in parallel with other components, and the reconfiguration algorithm presented here performs the synchronized updates to all other components that are affected. A reconfigurable software framework for multidisciplinary design optimization enables new adaptive solvers, adaptive parallelization, and new applications such as gradient-based optimization with overset flow solvers and adaptive mesh refinement. Benchmarking results demonstrate the time savings for reconfiguration compared to setting up the model again from scratch, which can be significant in large-scale problems. Additionally, the new reconfigurability feature is applied to a mission profile optimization problem for commercial aircraft where both the parametrization of the mission profile and the time discretization are adaptively refined, resulting in computational savings of roughly 10% and the elimination of oscillations in the optimized altitude profile.

Hwang, John T.↗

An inelastic homogenization framework for layered materials with planes of weakness

Many geologic materials have a composite structure, in which macroscopic mechanical behavior is determined by the properties, shape, and heterogeneous distribution of individual constituents. In particular, sedimentary rocks commonly exhibit a layered microstructure, with distinct bedding planes that can also form planes of weakness. In this work, we present a homogenization framework for modeling inelastic layered media. The proposed constitutive model allows for distinct micro-constitutive laws for each layer, explicit representation of layer distributions, as well as incorporation of imperfect bonding at the interface between adjacent layers. No a priori assumptions are needed regarding the specific constitutive models used for the layers and interfaces, providing significant modeling flexibility. The overall framework provides a simple and physically-motivated way of defining anisotropic material behavior as an emergent property of the layered microstructure. The model is calibrated using triaxial and true-triaxial experimental data to demonstrate its ability to describe anisotropic deformation and multiple modes of failure.

58 GEOSCIENCES↗

Accounting for uncertainty in complex alluvial aquifer modeling by Bayesian multi-model approach

Alluvial aquifers by nature are complex caused by varied depositional environments. Developing a reliable groundwater model to represent an alluvial aquifer is non-trivial. Also, relying on a single best calibrated model may not be sufficient because of an inadequate choice of model parameter values. To better understand groundwater dynamics and improve model prediction reliability, this study presents a Bayesian multi-model uncertainty quantification (BMMUQ) framework to account for model parameter uncertainty in complex alluvial groundwater modeling. The methodology was applied to the agriculturally intensive Mississippi River alluvial aquifer (MRAA), Northeast Louisiana. An aquifer architecture was first constructed using 7,259 well logs in the MRAA area which covers three fluvial deposits (alluvium, braided-stream terrace, and braided-stream terrace-loess). A 12-layer MODFLOW model was then developed to address the alluvial aquifer complexity and well calibrated through a genetic algorithm. This study quantified model parameter uncertainty in hydraulic conductivity and specific storage of sand facies. Bayesian model averaging (BMA) with the Expectation Maximization (EM) algorithm was adopted to derive posterior model weights and head variances of 50 alternative conceptual groundwater flow models, and thereby obtains BMA ensemble model predictions instead of only relying on the best calibrated conceptual model. Overall, results show that an estimated around 950 million m3 of groundwater storage loss occurs in 2015 with respect to the beginning of 2004, due to high groundwater demand for irrigation in the MRAA area. Explicitly quantifying model uncertainty can produce more reliable groundwater level predictions from BMA ensemble model. The presented groundwater modeling framework improves our understanding of the MRAA and provides a valuable tool to assist agricultural water management.

54 ENVIRONMENTAL SCIENCES↗

An Automated Meshing Framework for Progressive Damage Analysis of Fabrics Using CompDam

A meshing and model construction framework for progressive damage analysis of fabric composites is proposed. A mesoscale idealization is used such that the fiber tows are considered homogeneous and transversely isotropic continua, and the matrix is a homogeneous isotropic continuum. By using this idealization, relatively mature damage modeling techniques developed for laminates of unidirectional plies are transferrable to fabrics. Cohesive interface elements and a continuum damage mechanics (CDM) model implemented in the software CompDam are used to account for the key damage modes including cracking at the tow/matrix interface, transverse matrix cracking in the tows, and fiber breakage in the tows. Matrix degradation is accounted for by plasticity. The modeling approach is demonstrated for a 3D orthogonal woven fabric. The main novelty of the proposed model construction framework is in its flexibility resulting from a formulation that is agnostic to the fabric architecture and implementation using mesh based operations. The algorithm does not make any assumptions about the tow sizes, shape, path, or proximity to other tows, thus it is applicable to a broad range of fabric architectures. The matrix region mesh surrounding the tows is constructed from domain boundary and tow surface meshes (i.e. through a series of mesh-based operations) such that the model domain can be arbitrarily shaped.

Andrew Cole Bergan↗

Charged lepton flavor violation at the EIC

We present a comprehensive analysis of the potential sensitivity of the Electron-Ion Collider (EIC) to charged lepton flavor violation (CLFV) in the channel ep → τX, within the model-independent framework of the Standard Model Effective Field Theory (SMEFT). We compute the relevant cross sections to leading order in QCD and electroweak corrections and perform simulations of signal and SM background events in various τ decay channels, suggesting simple cuts to enhance the associated estimated efficiencies. To assess the discovery potential of the EIC in τ-e transitions, we study the sensitivity of other probes of this physics across a broad range of energy scales, from pp → eτX at the Large Hadron Collider to decays of B mesons and τ leptons, such as τ → eγ, τ → eℓ+ℓ–, and crucially the hadronic modes τ → eY with Yϵ {π, K, ππ, Kπ, …}. We find that electroweak dipole and four-fermion semi-leptonic operators involving light quarks are already strongly constrained by τ decays, while operators involving the c and b quarks present more promising discovery potential for the EIC. An analysis of three models of leptoquarks confirms the expectations based on the SMEFT results. We also identify future directions needed to maximize the reach of the EIC in CLFV searches: these include an optimization of the τ tagger in hadronic channels, an exploration of background suppression through tagging b and c jets in the final state, and a global fit by turning on all SMEFT couplings, which will likely reveal new discovery windows for the EIC.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Global analysis of $μ → e$ interactions in the SMEFT

We study current experimental bounds on charged lepton flavor violating (CLFV) μ – e interactions in the model-independent framework of the Standard Model Effective Field Theory (SMEFT). Assuming a generic flavor structure in the quark sector, we consider the contributions of CLFV operators to low-energy observables, including μ → eγ and μ → e conversion for quark-flavor conserving operators and CLFV meson decays for quark-flavor violating operators. At high energy, we consider limits on CLFV decays of the Higgs and Z bosons and of the top quark, and obtain bounds on operators with light quarks by recasting searches for production of eμ pairs in pp collisions at the Large Hadron Collider (LHC). We connect observables at low- and high-energy by taking into account renormalization group running and matching between CLFV operators. We also discuss the sensitivity of the future Electron-Ion Collider, where the prospective bounds are derived by imposing simple cuts on final state particles. We find that, in a single operator scenario, bounds on purely leptonic operators are dominated by μ → eγ and μ → e conversion. Semileptonic operators with down-type quarks are also dominantly constrained by low-energy observables, while LHC searches lead the bounds on up-type quark-flavor violating operators. Taking simplified multiple-coupling scenarios, we show that it is easy to evade the strongest low-energy bounds from spin-independent μ → e conversion, and that collider searches are competitive and complementary to constraints from spin-dependent μ → e conversion and other low-energy probes.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

The design space of E(3)-equivariant atom-centred interatomic potentials

Abstract Molecular dynamics simulation is an important tool in computational materials science and chemistry, and in the past decade it has been revolutionized by machine learning. This rapid progress in machine learning interatomic potentials has produced a number of new architectures in just the past few years. Particularly notable among these are the atomic cluster expansion, which unified many of the earlier ideas around atom-density-based descriptors, and Neural Equivariant Interatomic Potentials (NequIP), a message-passing neural network with equivariant features that exhibited state-of-the-art accuracy at the time. Here we construct a mathematical framework that unifies these models: atomic cluster expansion is extended and recast as one layer of a multi-layer architecture, while the linearized version of NequIP is understood as a particular sparsification of a much larger polynomial model. Our framework also provides a practical tool for systematically probing different choices in this unified design space. An ablation study of NequIP, via a set of experiments looking at in- and out-of-domain accuracy and smooth extrapolation very far from the training data, sheds some light on which design choices are critical to achieving high accuracy. A much-simplified version of NequIP, which we call BOTnet (for body-ordered tensor network), has an interpretable architecture and maintains its accuracy on benchmark datasets.

Computer Science↗

The impact of varying inhomogeneous reionization histories on metrics of Ly α opacity

The epoch of hydrogen reionization is complete by z = 5⁠, but its progression at higher redshifts is uncertain. Measurements of Ly α forest opacity show large scatter at z < 6⁠, suggestive of spatial fluctuations in neutral fraction, temperature, or ionizing background, either individually or in combination. However, there are degeneracies in the impact of such fluctuations, necessitating careful modelling. We develop a framework for modelling the reionization history and associated temperature fluctuations, with the intention of incorporating ionizing background fluctuations at a later time. We generate several reionization histories using seminumerical code AMBER, and implement them in the Nyx cosmological hydrodynamics code to examine the impact on the evolution of gas within the simulation and the associated metrics of the Ly α forest opacity. We find that the pressure smoothing scale within the intergalactic medium is strongly correlated with the adiabatic index of the temperature–density relation. We find that while models with 20 000 K photoheating at reionization are better able to reproduce the shape of the observed z = 5 1D flux power spectrum than colder ones, they fail to match the highest wavenumbers. The simulated autocorrelation function and optical depth distributions are systematically low and narrow, respectively, compared to the observed values, but are in better agreement when the reionization history is longer in duration, more symmetric in its distribution of reionization redshifts, or if there are remaining neutral regions at z < 6.

79 ASTRONOMY AND ASTROPHYSICS↗