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At least 1,333 records · Page 74

A linked-scale coupled model of mass erosion and redistribution in plasma-exposed micro-foam surfaces

Surface evolution due to exposure to harsh environments is of importance in many scientific and technological applications. In plasma-exposed materials, the surface receives charged particles from the plasma, leading to a series of processes that drive the system far from equilibrium and may lead to the severe deterioration of the surface properties. Although surface morphological changes are driven by atomic collisions taking place over picoseconds and nanometers, these processes result in mass loss and redistribution of matter over much larger length and time scales. This necessitates a multi-scale approach capable of capturing the range of processes linking primary atomic collision events with engineering-level surface geometry changes. In this paper, we develop a computational model to simulate the morphological evolution and effective erosion rate of micro-architected tungsten foams during low-energy plasma ion bombardment. Furthermore, the model acts on several length scales, with the energy and angular dependence of the sputtering yield of flat tungsten surfaces determined using the SRIM code based on the binary collision approximation. This information is introduced into a low-fluence, short-term Monte Carlo raytracing model, and further into a high-fluence, long-term particle transport model. In the latter, material particles representing billions of atoms are described in a digitized 3-D representation of the foam structure from X-ray tomography data, and are sputtered off and redeposited using the atomistic information. We show that the redeposition of sputtered atoms leads to partial self-healing in the bottom layers with a sharp reduction in the sputtering coefficient of low density foams, roughly 25% of the solid W value. This is in qualitative agreement with recent experiments on low porosity W structures. At high fluence, the foam structure degrades considerably as there are fewer ligaments available to recapture sputtered atoms and, consequently, the sputtering rate increases again.

36 MATERIALS SCIENCE↗

Application of Koopman operator for model-based control of fracture propagation and proppant transport in hydraulic fracturing operation

This work explores the application of the recently developed Koopman operator approach for model identification and feedback control of a hydraulic fracturing process. Controlling fracture propagation and proppant transport with precision is a challenge due in large part to the difficulty of constructing approximate models that accurately capture the characteristic moving boundary and highly-coupled dynamics exhibited by the process. Koopman operator theory is particularly attractive here as it offers a way to explicitly construct linear representations for even highly nonlinear dynamics. The method is data-driven and relies on lifting the states to an infinite-dimensional space of functions called observables where the dynamics are governed by a linear Koopman operator. Here this work considers two problems: (a) fracture geometry control, and (b) proppant concentration control. In both cases, an approximate linear model of the corresponding dynamics is constructed and used to design a model predictive controller (MPC). The manuscript shows that in the case of highly nonlinear dynamics, as observed in the proppant concentration, use of canonical functions in the observable basis fails. In such cases, a priori system knowledge can be leveraged to choose the required basis. The numerical experiments demonstrate that the Koopman linear model shows excellent agreement with the real system and successfully achieves the desired target values maximizing the oil and gas productivity. Additionally, due to its linear structure, the Koopman models allow convex MPC formulations that avoid any issues associated with nonlinear optimization.

42 ENGINEERING↗

PCAfold 2.0—Novel tools and algorithms for low-dimensional manifold assessment and optimization

We describe an update to our open-source Python package, PCAfold, designed to help researchers generate, analyze and improve low-dimensional data manifolds. In the current version, PCAfold 2.0, we introduce novel tools and algorithms for assessing and optimizing low-dimensional manifolds. This includes a method that generates a “map” of local feature sizes that can help pinpoint researchers to problematic regions on a manifold. We introduce a novel cost function that characterizes the quality of a manifold topology with a single number. We develop two algorithms for feature selection based on principal component analysis (PCA) that use the cost function as an objective function to minimize. We introduce a quantity of interest (QoI)-aware dimensionality reduction strategy where data projections are computed using an artificial neural network and are directly optimized towards representing various projection-independent and projection-dependent QoIs. We also introduce an implementation of partition of unity networks (POUnets) for efficient reconstruction of QoIs from low-dimensional manifolds based on combining neural network classification with localized polynomial regression. Our software can be broadly applicable in all domains of science and engineering that aim to reduce data dimensionality, as well as in the fundamental research on representation learning.

97 MATHEMATICS AND COMPUTING↗

A Julia Framework for Graph-Structured Nonlinear Optimization

Graph theory provides a convenient framework for modeling and solving structured optimization problems. Under this framework, the modeler can arrange/assemble the components of an optimization model (variables, constraints, objective functions, and data) within nodes and edges of a graph, and this representation can be used to visualize, manipulate, and solve the problem. In this work, we present a Julia framework for modeling and solving graph-structured nonlinear optimization problems. Our framework integrates the modeling package Plasmo.jl (which facilitates the construction and manipulation of graph models) and the nonlinear optimization solver MadNLP.jl (which provides capabilities for exploiting graph structures to accelerate solution). We illustrate with a simple example how model construction and manipulation can be performed in an intuitive manner using Plasmo.jl and how the model structure can be exploited by MadNLP.jl. We also demonstrate the scalability of the framework by targeting a large-scale, stochastic gas network problem that contains over 1.7 million variables.

Cole, David↗

Insights into the Mechanism of Nonadiabatic Photodissociation from Product Vibrational Distributions. The Remarkable Case of Phenol

The fate of a photoexcited molecule is often strongly influencedby electronic degeneracies, such as conical intersections, which break the Born-Oppenheimer separation of electronic and nuclear motion. Detailed information concerning internal energy redistribution in a nonadiabatic process can beextracted from the product state distribution of a photofragment in photo-dissociation. Here, we focus on the nonadiabatic photodissociation of phenol and discuss the internal excitation of the phenoxyl fragment using both symmetry analysis and wave packet dynamics. It is shown that unique and general selection rules exist, which can be attributed to the geometric phase in the adiabatic representation. Further, our results provide a reinterpretation of the experimental data, shedding light on the importance of conical intersections on the product state distribution.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Physics informed neural network can retrieve rate and state friction parameters from acoustic monitoring of laboratory stick-slip experiments

Various machine learning (ML) and deep learning (DL) techniques have been recently applied to the forecasting of laboratory earthquakes from friction experiments. The magnitude and timing of shear failures in stick-slip cycles are predicted using features extracted from the recorded ultrasonic or acoustic emission (AE) signals. In addition, the Rate and State Friction (RSF) constitutive laws are extensively used to model the frictional behavior of faults. In this work, we use data from shear experiments coupled with passive acoustic (variance, kurtosis, and AE rate) interleaved with active source ultrasonic monitoring (transmitted wave amplitude) to develop physics-informed neural network (PINN) models incorporating the RSF law and AE rate generation equation with wave amplitude serving as a proxy for friction state variable. This PINN framework allows learning RSF parameters from stick-slip experiments rather than measuring them through a series of velocity step experiments. We observe that when the stick-slip cycles are irregular, the PINN models outperform the data-driven DL models. Transfer learning (TL) PINN models are also developed by pre-training on data collected at one normal stress level followed by forecasting shear failures and retrieving RSF parameters at other stress levels (i.e., with different recurrence intervals) after retraining on a limited amount of new data. Our findings suggest that TL models perform better compared to standalone models. Both standalone and TL PINN-estimated RSF parameters and their ground truth values show excellent agreements thus demonstrating that RSF parameters can be retrieved from laboratory stick-slip experiments using the corresponding acoustic data and that the transmitted wave amplitude provides a good representation of the evolving frictional state during stick-slips.

58 GEOSCIENCES↗

Interactively Assessing Disentanglement in GANs

Abstract Generative adversarial networks (GAN) have witnessed tremendous growth in recent years, demonstrating wide applicability in many domains. However, GANs remain notoriously difficult for people to interpret, particularly for modern GANs capable of generating photo‐realistic imagery. In this work we contribute a visual analytics approach for GAN interpretability, where we focus on the analysis and visualization of GAN disentanglement. Disentanglement is concerned with the ability to control content produced by a GAN along a small number of distinct, yet semantic, factors of variation. The goal of our approach is to shed insight on GAN disentanglement, above and beyond coarse summaries, instead permitting a deeper analysis of the data distribution modeled by a GAN. Our visualization allows one to assess a single factor of variation in terms of groupings and trends in the data distribution, where our analysis seeks to relate the learned representation space of GANs with attribute‐based semantic scoring of images produced by GANs. Through use‐cases, we show that our visualization is effective in assessing disentanglement, allowing one to quickly recognize a factor of variation and its overall quality. In addition, we show how our approach can highlight potential dataset biases learned by GANs.

Jeong, Sangwon↗

Toward A Universal Biomedical Data Translator

Myriad biomedical data are available today and bring with them a need to “translate” those data into meaningful information that can be used to accelerate clinical and translational science and drive innovations in clinical care and drug discovery. We describe the work of The Biomedical Data Translator Consortium to develop a platform that supports the translation of data into knowledge by applying inferential methods to a graph representation of biomedical entities and their relationships.

60 APPLIED LIFE SCIENCES↗

Terrestrial biosphere models underestimate photosynthetic capacity and CO 2 assimilation in the Arctic

Terrestrial biosphere models (TBMs) are highly sensitive to model representation of photosynthesis, in particular the parameters maximum carboxylation rate and maximum electron transport rate at 25°C (V c,max.25 and J max.25 , respectively). Many TBMs do not include representation of Arctic plants, and those that do rely on understanding and parameterization from temperate species. We then measured photosynthetic CO 2 response curves and leaf nitrogen (N) content in species representing the dominant vascular plant functional types found on the coastal tundra near Barrow, Alaska. The activation energies associated with the temperature response functions of Vc,max and Jmax were 17% lower than commonly used values. When scaled to 25°C, Vc,max.25 and J max.25 were two- to five-fold higher than the values used to parameterize current TBMs. This high photosynthetic capacity was attributable to a high leaf N content and the high fraction of N invested in Rubisco. Leaf-level modeling demonstrated that current parameterization of TBMs resulted in a two-fold underestimation of the capacity for leaf-level CO 2 assimilation in Arctic vegetation. Our study highlights the poor representation of Arctic photosynthesis in TBMs, and provides the critical data necessary to improve our ability to project the response of the Arctic to global environmental change.

54 ENVIRONMENTAL SCIENCES↗

Nonperturbative calculations in the framework of variational perturbation theory in QCD

We discuss applications of the method based on the variational perturbation theory to perform calculations down to the lowest energy scale. The variational series is different from the conventional perturbative expansion and can be used to go beyond the weak-coupling regime. We apply this method to investigate the Borel representation of the light Adler function constructed from the τ data and to determine the residual condensates. It is shown that within the method suggested the optimal values of these lower dimension condensates are close to zero.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Analysis of Integrated Vapor Transport Biases

Abstract High-fidelity analyses and forecasts of integrated vapor transport (VT) are central to the study of Earth’s hydrological cycle as well as high-impact phenomena such as monsoons and atmospheric rivers. The impact of the in-line analysis correction-based additive inflation (ACAI) on IVT biases and forecast errors is examined within the Navy Earth System Prediction Capability (Navy ESPC) global coupled system. The ACAI technique uses atmospheric analysis corrections from the data assimilation system to approximate model bias and as a representation of stochastic model error to simultaneously reduce systematic and random errors and improve ensemble performance. ACAI reduces the global average magnitude of the 7- and 14-day IVT bias by 16%–17% during Northern Hemisphere summer, reaching 70% reductions in some tropical regions. The global average IVT bias reduction is similar to the bias reduction for low-level wind speed bias and considerably smaller than the bias reduction in total precipitable water. The localized regions where ACAI increases IVT bias occur where the control IVT biases change sign and structure with increasing forecast lead time, such as the South Asian monsoon region. Substituting analyzed wind or moisture fields for the forecast fields when calculating the forecast IVT confirms that, on average, wind errors dominate the IVT error calculation in the tropics, although wind and moisture error contributions are comparable in the extratropics. The existence of regions where using either analyzed winds or analyzed moisture increases IVT bias or mean absolute error reveals areas with compensating errors.

Reynolds, Carolyn A.↗

Knowledge-Informed Uncertainty-Aware Machine Learning for Time Series Forecasting of Dynamical Engineered Systems

The high complexity and multiscale nature of many engineered systems—such as those in nuclear power plants—make representing and forecasting their dynamic behavior challenging. Physics-based models can be overly complex and computationally intractable, whereas machine learning (ML) tools are often data-hungry and prone to unphysical solutions. This study proposes a knowledge-informed ML-aided hybrid residual modeling approach that offers accurate and efficient time series forecasting for the operation of dynamical engineered systems. Hybrid residual modeling entails a baseline solution from domain knowledge and known physics expressions about the system dynamics integrated with an ML model to capture undiscovered information from the mismatch (i.e., residuals) between true states from measurements and baseline-predicted outputs. This study further quantifies the ML model uncertainty to provide trustworthy solutions. Real-time operational data from thermal-hydraulic flow loops of the cryogenic moderator system in Oak Ridge National Laboratory’s Spallation Neutron Source facility were used to demonstrate the potential of knowledge-informed uncertainty-aware ML in real-world applications. The state variables of the cryogenic helium loop were modeled with (1) first principles–based system identification (sysID), (2) long short-term memory (LSTM) neural network, and (3) hybrid sysID (baseline) + LSTM (residual). The superior predictive capability of the sysID+LSTM model versus stand-alone sysID and LSTM is confirmed by average performance metrics and individual data points across different prediction horizons. By creating a robust representation of the underlying physical system, the widely applicable hybrid residual modeling approach will enable the future development of digital twins for performance prediction, prognostics, and operation control.

Zhao, Xingang↗

Eyes On the Ground: Year 2 Assessment.

The goal of the Eyes On the Ground project is to develop tools to aid IAEA inspectors. Our original vision was to produce a tool that would take three-dimensional measurements of an unknown piece of equipment, construct a semantic representation of the measured object, and then use the resulting data to infer possible explanations of equipment function. We report our tests of a 3-d laser scanner to obtain 3-d point cloud data, and subsequent tests of software to convert the resulting point clouds into primitive geometric objects such as planes and cylinders. These tests successfully identified pipes of moderate diameter and planar surfaces, but also incurred significant noise. We also investigated the IAEA inspector task context, and learned that task constraints may present significant obstacles to using 3-d laser scanners. We further learned that equipment scale and enclosing cases may confound our original goal of equipment diagnosis. Meanwhile, we also surveyed the rapidly evolving field of 3-d measurement technology, and identified alternative sensor modalities that may prove more suitable for inspector use in a safeguards context. We conclude with a detailed discussion of lessons learned and the resulting implications for project goals. Approved for public release; further dissemination unlimited.

47 OTHER INSTRUMENTATION↗

Improving the Nomenclature Around Uncertainty [Slides]

This presentation finds that defining the marginal probability density function (PDF) for nuclear data is important. Additionally, the vocabulary of “means and covariances” and new GNDS 2.0 formats are limited to Gaussian (normal) representations— always incorrect—but clearly of practical significance when uncertainties are large (>40%). Finally, the Triage Solution: declare our current data as containing best estimate (mode) plus variance for a truncated normal or lognormal.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Burning conditions and transportation pathways determine biomass-burning aerosol properties in the Ascension Island marine boundary layer

Abstract. African biomass-burning aerosol (BBA) in the southeast Atlantic Ocean (SEA) marine boundary layer (MBL) is an important contributor to Earth's radiation budget, yet its representation remains poorly constrained in regional and global climate models. Data from the Layered Atlantic Smoke Interactions with Clouds (LASIC) field campaign on Ascension Island (7.95° S, 14.36° W) provide insight into how burning conditions, fuel type, transport pathways, and atmospheric processing affect the chemical, microphysical, and optical properties of BBA between June and September 2017. A total of 10 individual plume events characterize the seasonal evolution of the BBA properties. Early-season inefficient fires, determined by low refractory black carbon to above-background carbon monoxide mixing ratios (rBC : ΔCO), led to enhanced concentrations of organic- and sulfate-rich aerosols. Mid-season efficient fires, determined by higher rBC : ΔCO values, led to rBC-enriched BBA. A mix of efficient and inefficient fires later in the season resulted in conflicting BBA properties. Prolonged transport (∼ 10 d) through the MBL and lower free troposphere (FT) facilitated chemical and aqueous-phase processing, which led to a reduction in organic aerosol mass concentrations. This resulted in lower organic aerosol (OA) to rBC (OA : rBC) mass ratios (2–5) in the MBL compared to higher values (5–15) in the nearby FT. These atmospheric and cloud oxidation processes yield more light-absorbing BBA and explain the notably low single-scattering albedo at 530 nm (SSA530) values (< 0.80) observed in the MBL. This study establishes a robust correlation between SSA530 and OA : rBC across the MBL and FT, underscoring the dependency of optical properties on chemical composition.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Burning conditions and transportation pathways determine biomass-burning aerosol properties in the Ascension Island marine boundary layer

African biomass-burning aerosol (BBA) in the southeast Atlantic Ocean (SEA) marine boundary layer (MBL) is an important contributor to Earth’s radiation budget yet its representation remains poorly constrained in regional and global climate models. Data from the Layered Atlantic Smoke Interactions with Clouds (LASIC) field campaign on Ascension Island (-7.95° N, -14.36° E) detail how fire source regions (burning conditions and fuel type), transport pathways, and longer-term chemical processing affect the chemical, microphysical, and optical properties of the BBA in the remote MBL between June and September of 2017. Ten individual plume events characterize the seasonal evolution of BBA characteristics. Inefficient burning conditions, determined by the mass ratio of refractory black carbon to above-background carbon monoxide (rBC:ΔCO), enhance organic- and sulfate-rich aerosol concentrations in June–July. In contrast, the heart of the burning season exhibited higher rBC:ΔCO values indicative of efficient burning conditions, correlating with more rBC-enriched BBA. Toward the end of the burning season, a mix of burning conditions results in increased variation of the BBA properties. The BBA transit to Ascension Island was predominantly through slow-moving pathways in the MBL and lower free troposphere (FT), facilitating prolonged chemical transformations through heterogeneous and aqueous phase processes. Heterogeneous oxidation can persist for up to 10 days, resulting in a considerable decrease in organic aerosol (OA) mass. OA to rBC mass ratios (OA:rBC) in the MBL between 2 and 5 contrast to higher values of 5 to 15 observed in the nearby FT. Conversely, early-season aqueous-phase processes primarily contributed to aerosol oxidation and some aerosol production, but not appreciable aerosol removal. These two chemical processes yield more light-absorbing BBA in the MBL than in the FT and explain the notably low scattering albedo at 530 nm (SSA 530 ) values (< 0.80) at Ascension Island. This study establishes a robust correlation between SSA 530 and OA:rBC across both MBL and FT, underscoring the dependency of optical properties on chemical composition. These findings highlight how the interplay between chemical composition and atmospheric processing can be improved in global and regional climate models. Questions remain on the mixing of aerosols with different pathway histories, and on what accounts for the doubling of the mass absorption coefficient in the boundary layer.

54 ENVIRONMENTAL SCIENCES↗

M2, S2, K1 models of the global ocean tide

Ocean tidal signals appear in many geophysical measurements. Geophysicists need realistic tidal models to aid in interpretation of their data. Because of the closeness to resonance of dissipationless ocean tides, it is difficult for numerical models to correctly represent the actual open ocean tide. As an approximate solution to this problem, test functions derived by solving Laplace's Tidal Equations with ocean loading and self gravitation are used as a basis for least squares dynamic interpolation of coastal and island tidal data for the constituents M2, S2, and Kl. The resulting representations of the global tide are stable over at least a ?5% variation in the mean depth of the model basin, and they conserve mass. Maps of the geocentric tide, the induced free space potential, the induced vertical component of the solid earth tide, and the induced vertical component of the gravitational field for each contituent are presented.

Parke, M. E.↗

Determination of airplane aerodynamic parameters from flight data at high angles of attack

The problem of determining airplane aerodynamic model equations and estimating the associated parameters from flight data taken at high angles of attack is addressed. Two representations of the aerodynamic function based on the polynomial and spline representations are given. Then the technique of building an adequate model using a stepwise regression is presented with examples demonstrating the construction of the model and various approaches to model verification.

Klein, V.↗