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At least 793 records · Page 44

Physics vs structure: A systematic benchmark of learning strategies for multi-zone building thermal dynamics

Recent advances in physics-informed and data-driven machine learning promise improved thermal models for advanced building control, yet there is limited quantitative evidence on when added physics structure and architectural complexity are beneficial. Here, this work presents a systematic benchmark of five representative system identification methods for modeling multi-zone building thermal dynamics: linear state-space models, multi-layer perceptrons, neural state-space models, neural ordinary differential equations, and physically-consistent neural networks. The methods are evaluated across multiple data regimes and zone coupling strategies. Using a high-fidelity multi-zone commercial building emulator, we examine short-term and long-term prediction accuracy, computational efficiency, and ease of development. Our results reveal critical trade-offs between prediction performance, model complexity, and physical consistency. We demonstrate that decoupled, nonlinear black-box models consistently outperform coupled physics-constrained architectures in both predictive accuracy and out-of-distribution robustness in majority of the test cases for the building type considered in the study. Our findings quantify the cost of complexity in building thermal modeling and provide concrete, actionable, scenario-based guidelines for selecting model classes for control-oriented applications.

Building thermal modeling↗

On the influence of over-parameterization in manifold based surrogates and deep neural operators

Constructing accurate and generalizable approximators (surrogate models) for complex physico-chemical processes exhibiting highly non-smooth dynamics is challenging. The main question is what type of surrogate models we should construct and should these models be under-parameterized or over-parameterized. In this work, we propose new developments and perform comparisons for two promising approaches: manifold-based polynomial chaos expansion (m-PCE) and the deep neural operator (DeepONet), and we examine the effect of over-parameterization on generalization. While m-PCE enables the construction of a mapping by first identifying low-dimensional embeddings of the input functions, parameters, and quantities of interest (QoIs), a neural operator learns the nonlinear mapping via the use of deep neural networks. Here, we demonstrate the performance of these methods in terms of generalization accuracy by solving the 2D time-dependent Brusselator reaction-diffusion system with uncertainty sources, modeling an autocatalytic chemical reaction between two species. We first propose an extension of the m-PCE by constructing a mapping between latent spaces formed by two separate embeddings of the input functions and the output QoIs. To further enhance the accuracy of the DeepONet, we introduce weight self-adaptivity in the loss function. We demonstrate that the performance of m-PCE and DeepONet is comparable for cases of relatively smooth input-output mappings. However, when highly non-smooth dynamics is considered, DeepONet shows higher approximation accuracy. We also find that for m-PCE, modest over-parameterization leads to better generalization, both within and outside of distribution, whereas aggressive over-parameterization leads to over-fitting. In contrast, an even highly over-parameterized DeepONet leads to better generalization for both smooth and non-smooth dynamics. Furthermore, we compare the performance of the above models with another recently proposed operator learning model, the Fourier Neural Operator, and show that its over-parameterization also leads to better generalization. Taken together, our studies show that m-PCE can provide very good accuracy at very low training cost, whereas a highly over-parameterized DeepONet can provide better accuracy and robustness to noise but at higher training cost. In both methods, the inference cost is negligible.

97 MATHEMATICS AND COMPUTING↗

Effect of layer bending on montmorillonite hydration and structure from molecular simulation

Conceptual models of smectite hydration include planar (flat) clay layers that undergo stepwise expansion as successive monolayers of water molecules fill the interlayer regions. However, X-ray diffraction (XRD) studies indicate the presence of interstratified hydration states, suggesting non-uniform interlayer hydration in smectites. Additionally, recent theoretical studies have shown that clay layers can adopt bent configurations over nanometer-scale lateral dimensions with minimal effect on mechanical properties. Therefore, in this study we used molecular simulations to evaluate structural properties and water adsorption isotherms for montmorillonite models composed of bent clay layers in mixed hydration states. Results are compared with models consisting of planar clay layers with interstratified hydration states (e.g. 1W–2W). The small degree of bending in these models (up to 1.5 Å of vertical displacement over a 1.3 nm lateral dimension) had little or no effect on bond lengths and angle distributions within the clay layers. Except for models that included dry states, porosities and simulated water adsorption isotherms were nearly identical for bent or flat clay layers with the same averaged layer spacing. Similar agreement was seen with Na- and Ca-exchanged clays. In conclusion, while the small bent models did not retain their configurations during unconstrained molecular dynamics simulation with flexible clay layers, we show that bent structures are stable at much larger length scales by simulating a 41.6×7.1 nm 2 system that included dehydrated and hydrated regions in the same interlayer.

58 GEOSCIENCES↗

Predictive Inverse Model for Advective Heat Transfer in a Short–Circuited Fracture: Dimensional Analysis, Machine Learning, and Field Demonstration

Identifying fluid flow maldistribution in planar geometries is a well–established problem in subsurface science/engineering. Of particular importance to the thermal performance of enhanced (or “engineered”) geothermal systems is identifying the existence of nonuniform (i.e., heterogeneous) permeability and subsequently predicting advective heat transfer. Here, machine learning via a genetic algorithm (GA) identifies the spatial distribution of an unknown permeability field in a two–dimensional Hele–Shaw geometry (i.e., parallel plates). The inverse problem is solved by minimizing the L2 norm between simulated residence time distribution (RTD) and measurements of an inert tracer breakthrough curve (BTC) (C–Dot nanoparticle). Principal component analysis (PCA) of spatially correlated permeability fields enabled reduction of the parameter space by more than a factor of 10 and restricted the inverse search to reservoir–scale permeability variations. Thermal experiments and tracer tests conducted at the mesoscale Altona Field Laboratory (AFL) demonstrate that the method accurately predicts the effects of extreme flow channeling on heat transfer in a single bedding–plane rock fracture. However, this is only true when the permeability distributions provide adequate matches to both tracer RTD and frictional pressure loss. Without good agreement to frictional pressure loss, it is still possible to match a simulated RTD to measurements, but subsequent predictions of heat transfer are grossly inaccurate. Here, the results of this study suggest that it is possible to anticipate the thermal effects of flow maldistribution, but only if both simulated RTDs and frictional pressure loss between fluid inlets and outlets are in good agreement with measurements.

42 ENGINEERING↗

Variational quantum eigensolver with reduced circuit complexity

Abstract The variational quantum eigensolver (VQE) is one of the most promising algorithms to find eigenstates of a given Hamiltonian on noisy intermediate-scale quantum devices (NISQ). The practical realization is limited by the complexity of quantum circuits. Here we present an approach to reduce quantum circuit complexity in VQE for electronic structure calculations. Our ClusterVQE algorithm splits the initial qubit space into clusters which are further distributed on individual (shallower) quantum circuits. The clusters are obtained based on mutual information reflecting maximal entanglement between qubits, whereas inter-cluster correlation is taken into account via a new “dressed” Hamiltonian. ClusterVQE therefore allows exact simulation of the problem by using fewer qubits and shallower circuit depth at the cost of additional classical resources, making it a potential leader for quantum chemistry simulations on NISQ devices. Proof-of-principle demonstrations are presented for several molecular systems based on quantum simulators as well as IBM quantum devices.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Imaging shapes of atomic nuclei in high-energy nuclear collisions

Atomic nuclei are self-organized, many-body quantum systems bound by strong nuclear forces within femtometre-scale space. These complex systems manifest a variety of shapes, traditionally explored using non-invasive spectroscopic techniques at low energies. However, at these energies, their instantaneous shapes are obscured by long-timescale quantum fluctuations, making direct observation challenging. Here we introduce the collective-flow-assisted nuclear shape-imaging method, which images the nuclear global shape by colliding them at ultrarelativistic speeds and analysing the collective response of outgoing debris. This technique captures a collision-specific snapshot of the spatial matter distribution within the nuclei, which, through the hydrodynamic expansion, imprints patterns on the particle momentum distribution observed in detectors. We benchmark this method in collisions of ground-state uranium-238 nuclei, known for their elongated, axial-symmetric shape. Our findings show a large deformation with a slight deviation from axial symmetry in the nuclear ground state, aligning broadly with previous low-energy experiments. This approach offers a new method for imaging nuclear shapes, enhances our understanding of the initial conditions in high-energy collisions and addresses the important issue of nuclear structure evolution across energy scales.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Discrete-time systems with random switches: From systems stability to networks synchronization

In this article, we develop some approaches, which enable us to more accurately and analytically identify the essential patterns that guarantee the almost sure stability of discrete-time systems with random switches. We allow for the case that the elements in the switching connection matrix even obey some unbounded and continuous-valued distributions. In addition to the almost sure stability, we further investigate the almost sure synchronization in complex dynamical networks consisting of randomly connected nodes. Numerical examples illustrate that a chaotic dynamics in the synchronization manifold is preserved when statistical parameters enter some almost sure synchronization region established by the developed approach. Moreover, some delicate configurations are considered on probability space for ensuring synchronization in networks whose nodes are described by nonlinear maps. Both theoretical and numerical results on synchronization are presented by setting only a few random connections in each switch duration. More interestingly, we analytically find it possible to achieve almost sure synchronization in the randomly switching complex networks even with very large population sizes, which cannot be easily realized in non-switching but deterministically connected networks.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Computational Thermal Hydraulics of a High-Performance Low-Enriched-Uranium Annular Target for HFIR Irradiation

Molybdenum-99 has historically been generated via isolation from fissioned highly enriched uranium (HEU) targets. Here, this isotope is in high demand due to its daily use across the world in radiopharmaceutical medical procedures. The primary objective of this work was to design and analyze an experimental target assembly containing one low-enriched-uranium (LEU) annular target for irradiation at the High Flux Isotope Reactor (HFIR). Efforts included incorporating spatially dependent energy sources from neutron and gamma interactions, quantifying thermal contact conductance at material interfaces, performing grid-independent studies, comparing turbulence models, and simulating various steady-state and transient scenarios relevant for irradiation qualification and eventual insertion. These models provide velocity, pressure, and temperature distributions in both space and time. Such results enable the selection of an appropriate irradiation location, fission rate density, and flow-limiting orifice size and demonstrate compliance with HFIR safety requirements such that insertion into the reactor can be approved. This analysis shows that across all scenarios, wetted surface temperatures remain below the coolant saturation temperature with no net vapor formation in the coolant. In every scenario, all components stay below 30% of the aluminum 6061 melting temperature. Computational fluid dynamics and system-level models predict peak target temperatures that agree within 4%, though the predicted axial location of the peak differs by about 10% of the heated length due to differences in flow development length. These results de-risk the irradiation of LEU (annular targets) and strengthen a domestic, HEU-independent 99 Mo supply by providing important fuel performance data to form the foundation for a robust licensing basis.

Molybdenum-99↗

Fate of supernova progenitors in massive binary systems

ABSTRACT How massive stars end their lives depends on the core mass, core angular momentum, and hydrogen envelopes at death. However, these key physical facets of stellar evolution can be severely affected by binary interactions. In turn, the effectiveness of binary interactions itself varies greatly depending on the initial conditions of the binaries, making the situation much more complex. We investigate systematically how binary interactions influence core–collapse progenitors and their fates. Binary evolution simulations are performed to survey the parameter space of supernova progenitors in solar metallicity binary systems and to delineate major evolutionary paths. We first study fixed binary mass ratios ($q=M_2/M_1$ = 0.5, 0.7, and 0.9) to elucidate the impacts of initial mass and initial separation on the outcomes, treating separately Type Ibc supernova, Type II supernova, accretion-induced collapse (AIC), rapidly rotating supernova (Ibc-R), black hole formation, and long gamma ray burst (long GRB). We then conduct 12 binary population synthesis model calculations, varying the initial condition distributions and binary evolution parameters, to estimate various supernova fractions. We obtain a Milky Way supernova rate $R_{\rm SN} = (1.78$–$2.47) \times 10^{-2} \, {\rm yr}^{-1}$ which is consistent with observations. We find the rates of AIC, Ibc-R, and long GRB to be $\sim 1/100$ the rate of regular supernovae. Our estimated long GRB rates are higher than the observed long GRB rate and close to the low luminosity GRB rate, although care must be taken considering our models are computed with solar metallicity. Furthering binary modelling and improving the inputs one by one will enable more detailed studies of these and other transients associated with massive stars.

Astronomy & Astrophysics↗

An unconditionally stable, time-implicit algorithm for solving the one-dimensional Vlasov–Poisson system

The development of an implicit, unconditionally stable, numerical method for solving the Vlasov–Poisson system in one dimension using a phase-space grid is presented. The algorithm uses the Crank–Nicolson discretization scheme and operator splitting allowing for direct solution of the finite difference equations. This method exactly conserves particle number, enstrophy and momentum. A variant of the algorithm which does not use splitting also exactly conserves energy but requires the use of iterative solvers. This algorithm has no dissipation and thus fine-scale variations can lead to oscillations and the production of negative values of the distribution function. We find that overall, the effects of negative values of the distribution function are relatively benign. We consider a variety of test cases that have been used extensively in the literature where numerical results can be compared with analytical solutions or growth rates. We examine higher-order differencing and construct higher-order temporal updates using standard composition methods.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Distributed Machine Learning Workflow with PanDA and iDDS in LHC ATLAS

Machine Learning (ML) has become one of the important tools for High Energy Physics analysis. As the size of the dataset increases at the Large Hadron Collider (LHC), and at the same time the search spaces become bigger and bigger in order to exploit the physics potentials, more and more computing resources are required for processing these ML tasks. In addition, complex advanced ML workflows are developed in which one task may depend on the results of previous tasks. How to make use of vast distributed CPUs/GPUs in WLCG for these big complex ML tasks has become a popular research area. In this paper, we present our efforts enabling the execution of distributed ML workflows on the Production and Distributed Analysis (PanDA) system and intelligent Data Delivery Service (iDDS). First, we describe how PanDA and iDDS deal with large-scale ML workflows, including the implementation to process workloads on diverse and geographically distributed computing resources. Next, we report real-world use cases, such as HyperParameter Optimization, Monte Carlo Toy confidence limits calculation, and Active Learning. Finally, we conclude with future plans.

97 MATHEMATICS AND COMPUTING↗

Adaptive Sparse-Grid Stochastic Collocation Uncertainty Quantification Convergence for Multigroup Diffusion

Advanced methods in uncertainty quantification for numerical models in computational physics continue to gain acceptance in nuclear modeling. Previously, the efficiency of sparse-grid stochastic collocation in comparison with Monte Carlo for uncertainty quantification through convergence studies was demonstrated. An adaptive method for anisotropic sparse grid collocation and its convergence compared to previous efforts is considered. The physical system in consideration is a two-dimensional quarter-core reactor, consisting of 5 materials distributed in 121 regions. The two-group neutron diffusion criticality approximation is solved. Vacuum boundaries are applied on the top and right, and reflecting boundaries on the bottom and left. The material cross sections, neutron multiplication factors, and diffusion coefficients are potential sources of uncertainty. Uniformly-distributed uncertainty within 5% of the reference values is introduced for material properties. The distribution of the uncertain parameters make up the uncertainty space Γ included in R{sup N}, where N is the number of uncertain parameters. The input parameter uncertainties are independently distributed. As expected, the convergence of Monte Carlo on the benchmark as a function of computational solves is nearly linear and lethargic compared to the other methods. The static isotropic index set, in which each input dimension is treated with equal importance, converges much more efficiently than Monte Carlo, but lacks the benefit of emphasizing some dimensions over others. The anisotropic case is most efficient, where first-order sensitivity information was used to determine anisotropic weights for polynomials to use in the polynomial chaos expansion. Interestingly, the adaptive algorithm converges slightly less efficiently than the anisotropic case, while still performing better than the isotropic case. Because the adaptive case has to determine the importance of each input dimension, it occasionally predicts inaccurately and wastes computation solves compared to the more ideal anisotropic case. However, in circumstances when an ideal anisotropy is not understood a priori, the adaptive algorithm may be optimally efficient in representing the original model. Given the potential loss of efficiency when using a poorly-chosen anisotropic weighting, the adaptive algorithm may be an effective choice for initial uncertainty quantification in problems with a low-dimensionality input space. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Computing diffraction patterns of microstructures from phase-field simulations

The diffraction pattern of a material contains information not only on the crystal structures of its constituting phases, but also on its mesoscale spatial distributions of phases, grains, and ferroelastic, ferroelectric, and ferromagnetic domains. While diffraction patterns from experiments such as X-ray diffraction are presented in the reciprocal or Fourier space, mesoscale microstructure models such as the phase-field method naturally produce real-space images of spatial distribution of chemical composition, structural, and ferroic domains. Although one could rather readily compute the Fourier amplitudes of chemical and structural domain distributions generated by mesoscale simulations, they only contain information about the length scale and alignment of the real-space chemical and structure domains. Therefore, a direct comparison between diffraction experiments and mesoscale microstructure simulations is not possible. Here, we develop a theoretical approach to directly compute the crystal diffraction patterns of microstructures predicted by phase-field simulations. In particular, we consider five representative examples of microstructure patterns involving purely compositional domains, a single pair of tetragonal twin structures, multiple twin variants in a hexagonal system, ferroelectric polar vortices, and polycrystalline grains. The results are compared with previous experimental observations as well as X-ray diffraction experiments performed in the present study. Furthermore, the theoretical framework allows one to directly connect material microstructures and diffraction patterns predicted from phase-field simulations and the corresponding diffraction patterns from experiments, and thus providing guidance to experimental diffraction characterization and interpretation of microstructures.

36 MATERIALS SCIENCE↗

Perivascular network segmentations derived from high-field MRI and their implications for perivascular and parenchymal mass transport in the rat brain

A custom segmentation workflow was applied to ex vivo high-field MR images of rat brains acquired following in vivo intraventricular contrast agent infusion to generate maps of the perivascular spaces (PVS). The resulting perivascular network segmentations enabled analysis of perivascular connections to the ventricles, parenchymal solute clearance, and dispersive solute transport within PVS. Numerous perivascular connections between the brain surface and the ventricles suggest the ventricles integrate into a PVS-mediated clearance system and raise the possibility of cerebrospinal fluid (CSF) return from the subarachnoid space to the ventricles via PVS. Assuming rapid solute exchange between the PVS and CSF spaces primarily by advection, the extensive perivascular network decreased the mean clearance distance from parenchyma to the nearest CSF compartment resulting in an over 21-fold reduction in the estimated diffusive clearance time scale, irrespective of solute diffusivity. This corresponds to an estimated diffusive clearance time scale under 10 min for amyloid-beta which suggests that the widespread distribution of PVS may render diffusion an effective parenchymal clearance mechanism. Additional analysis of oscillatory solute dispersion within PVS indicates that advection rather than dispersion is likely the primary transport mechanism for dissolved compounds greater than 66 kDa in the long (> 2 mm) perivascular segments identified here, although dispersion may be significant for smaller compounds in shorter perivascular segments.

59 BASIC BIOLOGICAL SCIENCES↗

Detection efficiency of microchannel plates for e{sup −} and π{sup −} in the momentum range from 17.5 to 345 MeV/c

High-energy e{sup –} and π{sup –} were measured by the multichannel plate (MCP) detector at the PiM1 beam line of the High Intensity Proton Accelerator Facilities located at the Paul Scherrer Institute, Villigen, Switzerland. The measurements provide the absolute detection efficiencies for these particles: 5.8% ± 0.5% for electrons in the beam momenta range 17.5–300 MeV/c and 6.0% ± 1.3% for pions in the beam momenta range 172–345 MeV/c. The pulse height distribution determined from the measurements is close to an exponential function with negative exponent, indicating that the particles penetrated the MCP material before producing the signal somewhere inside the channel. Low charge extraction and nominal gains of the MCP detector observed in this study are consistent with the proposed mechanism of the signal formation by penetrating radiation. A very similar MCP ion detector will be used in the Neutral Ion Mass (NIM) spectrometer designed for the JUICE mission of European Space Agency (ESA) to the Jupiter system, to perform measurements of the chemical composition of the Galilean moon exospheres. The detection efficiency for penetrating radiation determined in the present studies is important for the optimisation of the radiation shielding of the NIM detector against the high-rate and high-energy electrons trapped in Jupiter’s magnetic field. Furthermore, the current studies indicate that MCP detectors can be useful to measure high-energy particle beams at high temporal resolution.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Impact-Driven Sampling Strategies for Hybrid Attack Graphs

Cyber-Physical Systems (CPSs) have a large input space, with discrete and continuous elements across multiple layers. Hybrid Attack Graph (HAG) provide a flexible and efficient approach to generate attack sequences for a CPS. Analysis and testing of large-scale HAGs are prohibitively costly. We propose a dimension reduction via property-preserving multi-layer graph sampling algorithms. Existing property-preserving graph sampling approaches generate a representative subgraph of an original large-sized graph while preserving the key properties, such as node and edge distribution, clustering coefficients, and betweenness. On the other hand, we propose impact-driven sampling strategies to transform the input data to a lower-dimensional representation while retaining key properties of the data.

Subasi, Omer↗

Generative Ensemble Regression: Learning Particle Dynamics from Observations of Ensembles with Physics-informed Deep Generative Models

Here, we propose a new method for inferring the governing stochastic ordinary differential equations (SODEs) by observing particle ensembles at discrete and sparse time instants, i.e., multiple “snapshots.” Particle coordinates at a single time instant, possibly noisy or truncated, are recorded in each snapshot but are unpaired across the snapshots. By training a physics-informed generative model that generates “fake” sample paths, we aim to fit the observed particle ensemble distributions with a curve in the probability measure space, which is induced from the inferred particle dynamics. We employ different metrics to quantify the differences between distributions, e.g., the sliced Wasserstein distances and the adversarial losses in generative adversarial networks. We refer to this method as generative “ensemble-regression” (GER), in analogy to the classic “point-regression,” where we infer the dynamics by performing regression in the Euclidean space. We illustrate the GER by learning the drift and diffusion terms of particle ensembles governed by SODEs with Brownian motions and Lévy processes up to 100 dimensions. We also discuss how to treat cases with noisy or truncated observations. Apart from systems consisting of independent particles, we also tackle nonlocal interacting particle systems with unknown interaction potential parameters by constructing a physics-informed loss function. Finally, we investigate scenarios of paired observations and discuss how to reduce the dimensionality in such cases by proving a convergence theorem that provides theoretical support.

97 MATHEMATICS AND COMPUTING↗

In-Situ Gamma-Ray Assay of the East Cell Line in the 235-F Plutonium Fuel Form Facility

On September 17 th -19 th , 2013, scientists from SRNL took a series of in-situ gamma-ray measurements in the maintenance trench beneath Cells 1-5 on the east line of the PuFF facility using a well-collimated, high-purity germanium detector. The cell interiors were assayed along with the furnaces and storage coolers that protrude beneath the cells. The detector efficiency was estimated using a combination of MCNP simulations and empirical measurements. Data analysis was performed using three gamma-rays emitted by Pu-238 (99.85 keV, 152.7 keV, and 766.4 keV) providing three independent estimates of the mass of Pu-238 holdup in each of the cells. The weighted mean of these three results was used as the best estimate of Pu-238 holdup in the East Cell Line of PuFF. The results of the assay measurements are found in the table on the following page along with the results from the scoping assay performed in 2006. All uncertainties in this table (as well as the rest of the report) are reported at 1σ. Summing the assay results and treating MDAs as M 238Pu = 0 ± MDA, the total holdup in the East Cell Line was 240 ± 40 grams. This result is 100 grams lower than the previous estimate, a 0.55σ difference. The uncertainty in the Pu-238 holdup is also reduced substantially relative to the 2006 scoping assay. However, the current assay results are in agreement with the 2006 scoping assay results due to the large uncertainty associated with the 2006 scoping assays. The current assay results support the conclusion that the 2006 results bound the Pu-238 mass in Cells 1-5. These results should be considered preliminary since additional measurements of the East Cell line are scheduled for 2017 and 2018. Those measurements will provide detailed information about the distribution of Pu-238 in the cells to be used to refine the results of the current assay.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗