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At least 541 records · Page 30

InSituNet: Deep Image Synthesis for Parameter Space Exploration of Ensemble Simulations

We propose InSituNet, a deep learning based surrogate model to support parameter space exploration for ensemble simulations that are visualized in situ. In situ visualization, generating visualizations at simulation time, is becoming prevalent in handling large-scale simulations because of the I/O and storage constraints. However, in situ visualization approaches limit the flexibility of post-hoc exploration because the raw simulation data are no longer available. Although multiple image-based approaches have been proposed to mitigate this limitation, those approaches lack the ability to explore the simulation parameters. Our approach allows flexible exploration of parameter space for large-scale ensemble simulations by taking advantage of the recent advances in deep learning. Specifically, we design InSituNet as a convolutional regression model to learn the mapping from the simulation and visualization parameters to the visualization results. With the trained model, users can generate new images for different simulation parameters under various visualization settings, which enables in-depth analysis of the underlying ensemble simulations. We demonstrate the effectiveness of InSituNet in combustion, cosmology, and ocean simulations through quantitative and qualitative evaluations.

deep learning↗

Spin-lattice model for cubic crystals

In this work, we present a methodology based on the Néel model to build a classical spin-lattice Hamiltonian for cubic crystals capable of describing magnetic properties induced by the spin-orbit coupling like magnetocrystalline anisotropy and anisotropic magnetostriction, as well as exchange magnetostriction. Taking advantage of the analytical solutions of the Néel model, we derive theoretical expressions for the parametrization of the exchange integrals and Néel dipole and quadrupole terms that link them to the magnetic properties of the material. This approach allows us to build accurate spin-lattice models with the desired magnetoelastic properties. We also explore a possible way to model the volume dependence of magnetic moment based on the Landau energy. This feature allows us to consider the effects of hydrostatic pressure on the saturation magnetization. We apply this method to develop a spin-lattice model for BCC Fe and FCC Ni, and we show that it accurately reproduces the experimental elastic tensor, magnetocrystalline anisotropy under pressure, anisotropic magnetostrictive coefficients, volume magnetostriction, and saturation magnetization under pressure at zero temperature. This work could constitute a step towards large-scale modeling of magnetoelastic phenomena.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Parametric Study of 239 Pu and 235 U Mass Equivalency in Spherical Geometries

In this technical document, parametric studies were performed to determine if a bounding mass equivalency can be used to simplify multi-material models in MCNP6 for criticality evaluations. The studies explored the simplification of MCNP6 models by substituting materials, particularly 239 Pu for 235 U. The initial hypothesis for the material simplification is based on the subcritical mass limits from the ANSI/ANS- 8.1 standard which states that for water reflected metal spheres the limits are 20.1 kg 235 U and 5.0 kg 239 Pu. Using those masses, it was hypothesized that a 20.1 kg sphere of 235 U and a 5.0 kg sphere of 239 Pu could be considered to have the same multiplication. Given that equivalency, 4kg 235 U could be modeled by 1kg 239 Pu (i.e., a mass ratio of 4:1). The parametric studies compare the materials 239 Pu and 235 U independently and in multi-material spherical models. Critical mass, critical thickness, critical mass ratio and critical thickness ratio values are presented as functions of inner radius. keff values are presented as a function of inner radius at different mass ratios and total masses. Results indicate that the conservative bounding mass equivalency is one. That is, if substituting 239 Pu for 235 U it should be done on a gram for gram basis.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

A permafrost implementation in the simple carbon–climate model Hector v.2.3pf

Abstract. Permafrost currently stores more than a fourth of global soil carbon. A warming climate makes this carbon increasingly vulnerable to decomposition and release into the atmosphere in the form of greenhouse gases. The resulting climate feedback can be estimated using land surface models, but the high complexity and computational cost of these models make it challenging to use them for estimating uncertainty, exploring novel scenarios, and coupling with other models. We have added a representation of permafrost to the simple, open-source global carbon–climate model Hector, calibrated to be consistent with both historical data and 21st century Earth system model projections of permafrost thaw. We include permafrost as a separate land carbon pool that becomes available for decomposition into both methane (CH4) and carbon dioxide (CO2) once thawed; the thaw rate is controlled by region-specific air temperature increases from a preindustrial baseline. We found that by 2100 thawed permafrost carbon emissions increased Hector’s atmospheric CO2 concentration by 5 %–7 % and the atmospheric CH4 concentration by 7 %–12 %, depending on the future scenario, resulting in 0.2–0.25 ∘C of additional warming over the 21st century. The fraction of thawed permafrost carbon available for decomposition was the most significant parameter controlling the end-of-century temperature change in the model, explaining around 70 % of the temperature variance, and was distantly followed by the initial stock of permafrost carbon, which contributed to about 10 % of the temperature variance. The addition of permafrost in Hector provides a basis for the exploration of a suite of science questions, as Hector can be cheaply run over a wide range of parameter values to explore uncertainty and can be easily coupled with integrated assessment and other human system models to explore the economic consequences of warming from this feedback.

54 ENVIRONMENTAL SCIENCES↗

Fracton models from product codes

We explore a deep connection between fracton order and product codes. In particular, we propose and analyze conditions on classical seed codes which lead to fracton order in the resulting quantum product codes. Depending on the properties of the input codes, product codes can realize either Type-I or Type-II fracton models, in both nonlocal and local constructions. For the nonlocal case, we show that a recently proposed model of lineons on nonlocal graphs can be obtained as a hypergraph product code. Interestingly, constrained mobility in this model arises only from energy barriers associated with the graph. For the local case, we introduce a novel type of classical LDPC code defined on a planar aperiodic tiling. By considering the specific example of the pinwheel tiling, we demonstrate the systematic construction of local Type-I and Type-II fracton models as product codes. Our work establishes product codes as a natural setting for exploring fracton order.

Fractons↗

Color-octet scalars in Dirac gaugino models with broken R symmetry

In this work we study the collider phenomenology of color-octet scalars ( sgluons ) in supersymmetric models with Dirac gaugino masses that feature an explicitly broken R symmetry ( R - broken models ). We construct such models by augmenting minimal R -symmetric models with a fairly general set of supersymmetric and softly supersymmetry-breaking operators that explicitly break R symmetry. We then compute the rates of all significant two-body decays and highlight new features that appear as a result of R symmetry breaking, including enhancements to extant decay rates, novel tree- and loop-level decays, and improved cross sections of single sgluon production. We demonstrate in some detail how the familiar results from minimal R -symmetric models can be obtained by restoring R symmetry. In parallel to this discussion, we explore constraints on these models from the Large Hadron Collider. We find that, in general, R symmetry breaking quantitatively affects existing limits on color-octet scalars, perhaps closing loopholes for light CP-odd (pseudoscalar) sgluons while opening one for a light CP-even (scalar) particle. Qualitatively, however, we find that — much as for minimal R -symmetric models, despite stark differences in phenomenology — scenarios with broken R symmetry and two sgluons below the TeV scale can be accommodated by existing searches.

79 ASTRONOMY AND ASTROPHYSICS↗

Historical evaluation and future projections of compound heatwave and drought extremes over the conterminous United States in CMIP6 *

Abstract Independently, both droughts and heatwaves can induce severe impacts on human and natural systems. However, when these two climate extremes occur concurrently in a given region, their compound impacts are often more pronounced. With the improvement in both the spatiotemporal resolution and representation of complex climate processes in the global climate models (GCMs), they are increasingly used to study future changes in these extremes and associated regional impacts. However, GCM selection for such impact assessments is generally based on historical performance and/or future mean changes, without considering individual or compound extremes. In contrast, this study evaluates historical performance and projected changes in heatwaves, droughts, and compound heatwave-droughts using an ensemble of GCMs from the latest Phase 6 of Coupled Models Intercomparison Project at a regional scale across the conterminous United States. Additionally, we explore the inter-model differences in the projected changes that are associated with various characteristics of extremes and the choice of drought indices. Our analysis reveals considerable variation among the GCMs, as well as substantial differences in the projected changes based on the choice of drought indices and region of interest. For example, the projected increases in both the frequency and intensity of drought and associated compound extreme days, based on the standardized precipitation evapotranspiration index far exceed those derived from the standard precipitation index. Further, the largest changes in the frequency of compound extremes are projected over the Southwest, South Central, and parts of the Southeast while the smallest changes are projected over the Northeast. Overall, this study provides important insights for the interpretation and selection of GCMs for future assessment studies that are crucial for the development of regional adaptation strategies in the face of climate change.

54 ENVIRONMENTAL SCIENCES↗

Blending Machine Learning and Interaction Design in Audio Explorer

The results of machine learning models can often be difficult to interpret, especially for domain experts. Audio Explorer, the winning entry of the 2018 VAST Challenge, is an interactive data exploration tool that effectively communicates machine learning results, using coordinated geospatial, temporal, and auditory visualizations to promote information discovery.

Visual analytics, VAST Challenge↗

Using Artificial Intelligence to Improve Reliability and Operational Efficiency of Small-Scale Hydroelectric Distributed Generation

Reliability and resilience are critical concerns for distributed generation (DG) at the rural electric level. The integration of renewable energy sources, such as small-scale hydroelectric distributed generators (hydro DGs), introduces operational challenges, particularly regarding aging infrastructure and grid stability. Artificial Intelligence (AI)-driven Machine Learning (ML) models and applications of Large Language Models (LLMs) offer promising solutions for optimizing DG operations and enhancing resilience. This paper explores AI-based models for improving efficiency, fault resolution, and outage mitigation in small-scale hydro DGs. Furthermore, it highlights the development of a centralized, AI-powered information portal for rural electric cooperatives and municipalities. The research evaluates hydro DG plant models and discusses the applicability of AI-powered question-answering tools for real-time operations, focusing on statistical data, load flow, voltage regulation, and generation power. The findings demonstrate AI’s potential to transform DG management to ensure greater stability and resilience in rural electric grids.

Bhattacharyya, Arjun [ORNL] (ORCID:000900060976046↗

Model form and sensitivity analysis of CALPHAD-based nucleation models in b-stabilized Ti alloys

Accurate prediction of α-phase nucleation and growth in β-stabilized titanium alloys is crucial for designing heat treatments to optimize mechanical properties in additively manufactured lightweight components. Ideally, predictions of nucleation and growth would incorporate both top-down observations of past experimental heat treatments and bottom-up modeling of phase transformations; however, the appropriate method of combining these information sources is not self-evident. Combining top-down and bottom-up information requires a unified form of model that can connect between spatiotemporal scales, as well as sets of fitting parameters that can be identified by each data source. The selection of which parameters to fit to which data source can be made based on expert opinion, or by performing a sensitivity analysis. In solid-solid nucleation, direct observation of the nucleation and growth process is challenging. Most data on the heat treatment-controlled phase transformations are not in-situ. To predict the process and outcome of the nucleation, growth and coarsening of precipitates, theoretical models of the nucleation pathway are used to bridge the gap. Many sources of uncertainty affect the modeling of this nucleation process. It can be influenced by small variations in the thermomechanical processing history, chemical composition, and initial microstructure. If molecular dynamics (MD) simulations are used to determine thermodynamic quantities and inform CALPHAD modeling, additional uncertainty can be introduced and accounted for using Bayesian methods. Top-down uncertainties require additional steps to quantify. The influence of nucleation model form on the sensitivity of predictions to input parameters and physical conditions is the focus of this study. Classical nucleation theory (CNT) allows modeling to formulate the nucleation as homogeneous or, more commonly, heterogeneous. Non-classical nucleation models are also increasingly explored as a means of reconciling top-down and bottom-up data. In this study, the sensitivity of the intragranular nucleation of α in a β-annealed, slow-cooled aging (BASCA) heat treatment of β-stabilized Ti5553 alloy is explored using CNT and both heterogeneous and homogeneous assumptions. The Kampmann-Wagner Numerical model of precipitate nucleation and growth is employed. Using open-source tools (pyCalphad and thermodynamic modeling of TiMo as a surrogate system, a sensitivity analysis is performed to measure variations in key parameters, including chemical driving force, interfacial energy, and diffusivity, as they relate to predictions of precipitate number density. The inclusion of top-down and bottom-up data in selection of nucleation model form is discussed.

Rodriguez Negron, A. M.↗

Experimental protocol for sea level projections from ISMIP6 stand-alone ice sheet models

Projection of the contribution of ice sheets to sea level change as part of the Coupled Model Intercomparison Project Phase 6 (CMIP6) takes the form of simulations from coupled ice sheet–climate models and stand-alone ice sheet models, overseen by the Ice Sheet Model Intercomparison Project for CMIP6 (ISMIP6). This paper describes the experimental setup for process-based sea level change projections to be performed with stand-alone Greenland and Antarctic ice sheet models in the context of ISMIP6. The ISMIP6 protocol relies on a suite of polar atmospheric and oceanic CMIP-based forcing for ice sheet models, in order to explore the uncertainty in projected sea level change due to future emissions scenarios, CMIP models, ice sheet models, and parameterizations for ice–ocean interactions. We describe here the approach taken for defining the suite of ISMIP6 stand-alone ice sheet simulations, document the experimental framework and implementation, and present an overview of the ISMIP6 forcing to be used by participating ice sheet modeling groups.

54 ENVIRONMENTAL SCIENCES↗

Quantum Phases of Transition Metal Dichalcogenide Moiré Systems

Moiré systems provide a rich platform for studies of strong correlation physics. Recent experiments on heterobilayer transition metal dichalcogenide Moiré systems are exciting in that they manifest a relatively simple model system of an extended Hubbard model on a triangular lattice. Inspired by the prospect of the hetero-transition metal dichalcogenide Moiré system’s potential as a solid-state-based quantum simulator, we explore the extended Hubbard model on the triangular lattice using the density matrix renormalization group. Specifically, we explore the two-dimensional phase space spanned by the key tuning parameters in the extended Hubbard model, namely, the kinetic energy strength and the further-range Coulomb interaction strengths. We find competition between Fermi fluid, chiral spin liquid, spin density wave, and charge order. In particular, our finding of the optimal further-range interaction for the chiral correlation presents a tantalizing possibility.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Management and International Sorption Model Collaboration (M4SF-23LL010302062-NEA-TDB)

This progress report (Level 4 Milestone Number M4SF-23LL010302062) summarizes research conducted at Lawrence Livermore National Laboratory (LLNL) within the Crystalline International Collaborations Activity Number SF-23LL01030206. The activity is focused on our long-term commitment of engaging our partners in international nuclear waste repository research. This includes participation in the Nuclear Energy Agency Thermochemical Database (NEA-TDB) Project and development of methodologies for integrating US and international thermodynamic databases for use in SFWST Generic Disposal System Assessment (GDSA) efforts. A continuing focus for FY23 efforts has been to support the US participation in the NEA-TDB effort (Mavrik Zavarin replaced Cindy Atkins-Duffin on the NEA-TDB Management Board (MB) and Executive Group (EG)) and developing mechanisms for integration of NEA-TDB thermochemical data with LLNL’s SUPCRTNE thermodynamic database that supports the SFWST GDSA activities. This effort is coordinated with the Argillite work package SUPCRTNE database development efforts. The goal is to provide a downloadable database that will be hosted on a LLNL website which integrates NEA-TDB data into the LLNL SUPCRTNE database where appropriate. As part of our international activities, we continue our effort to integrate international sorption databases into L-SCIE (Zavarin et al., 2022b). We presented opportunities to include sorption in the next phase of NEA-TDB efforts at the April 2023 EG meeting in Paris. FY23 efforts focused on ensuring interoperable database development across multiple international database development activities. The overall goal is to produce an open source database that can be shared and integrated with multiple nuclear waste programs internationally and harness modern data science workflows and algorithms to incorporate these new approaches into reactive transport and performance assessment models. In collaboration with our Helmholtz Zentrum Dresden Rossendorf partners, we recently demonstrated the power of FAIR open source databases by fitting iron oxide (hydrous ferric oxide, goethite, hematite, and magnetite) protolysis constants to all available L-SCIE data. The results were submitted as a manuscript to J. Colloid Interface Science. This work will inform future metal sorption studies on a variety of iron oxides in order to discern the most appropriate acidity constants and surface complexation modeling constructs to account for pH-dependent mineral surface charge behavior. This work also explored automated surface complexation model development workflows in order to generate higher throughput model input files for a more facile incorporation into GDSA activities.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗

Exploring Causal Physical Mechanisms via Non-Gaussian Linear Models and Deep Kernel Learning: Applications for Ferroelectric Domain Structures

Rapid emergence of multimodal imaging in scanning probe, electron, and optical microscopies has brought forth the challenge of understanding the information contained in these complex data sets, targeting the intrinsic correlations between different channels, and further exploring the underpinning causal physical mechanisms. Here, we develop such an analysis framework for Piezoresponse Force Microscopy. We argue that under certain conditions, we can bootstrap experimental observations with the prior knowledge of materials structure to get information on certain nonobserved properties, and demonstrate linear causal analysis for PFM observables. We further demonstrate that the strength of individual causal links between complex descriptors can be ascertained using the deep kernel learning (DKL) model. In this DKL analysis, we use the prior information on domain structure within the image to predict the physical properties. This analysis demonstrates the correlative relationships between morphology, piezoresponse, elastic property, etc., at nanoscale. The prediction of morphology and other physical parameters illustrates a mutual interaction between surface condition and physical properties in ferroelectric materials. Overall, this analysis is universal and can be extended to explore the correlative relationships of other multichannel data sets, and allow for high-fidelity reconstruction of underpinning functionalities and physical mechanisms.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Experimental Validation of a Command and Control Traffic Detection Model

Network intrusion detection systems (NIDS) are commonly used to detect malware communications, including command-and-control (C2) traffic from botnets. NIDS performance assessments have been studied for decades, but mathematical modeling has rarely been used to explore NIDS performance. This paper details a mathematical model that describes a NIDS performing packet inspection and its detection of malware's C2 traffic. Here, the paper further describes an emulation testbed and a set of cyber experiments that used the testbed to validate the model. These experiments included a commonly used NIDS (Snort) and traffic with contents from a pervasive malware (Emotet). Results are presented for two scenarios: a nominal scenario and a “stressed” scenario in which the NIDS cannot process all incoming packets. Model and experiment results match well, with model estimates mostly falling within 95 % confidence intervals on the experiment means. Model results were produced 70-3000 times faster than the experimental results. Consequently, the model's predictive capability could potentially be used to support decisions about NIDS configuration and effectiveness that require high confidence results, quantification of uncertainty, and exploration of large parameter spaces. Furthermore, the experiments provide an example for how emulation testbeds can be used to validate cyber models that include stochastic variability.

mathematical model↗

A computational fluid dynamics model to estimate local quantities in firebrand char oxidation

Firebrand burning is a complex phenomenon that is influenced by several parameters which are difficult to fully explore experimentally. Computational fluid dynamics models capable of predicting local quantities are essential for accurate prediction of char oxidation in firebrands. This article presents a computational fluid dynamics model to estimate firebrand mass loss, diameter change, and surface temperature during char oxidation. The model was validated using previously conducted wind tunnel experiments. These experiments were conducted for firebrands of two different aspect ratios, which were arranged in three different configurations (single, horizontal array, and vertical array), and for four different wind speeds (0.5, 1, 1.5, and 2 m/s). The computational fluid dynamics results were compared with a previous 1 D model. In all the test cases, the computational fluid dynamics model predicted the physical phenomena with significantly improved accuracy compared to a 1 D model. The char oxidation model presented in this article can be coupled with other models to study firebrand generation and trajectory, biomass pyrolysis, fluidized bed reactors, and coal combustion.

Engineering↗

Hexagonal Lattices of HIV Capsid Proteins Explored by Simulations Based on a Thermodynamically Consistent Model

HIV capsid proteins (CAs) may self-assemble into a variety of shapes under in vivo and in vitro conditions. Here, we employed simulations based on a residue-level coarse-grained (CG) model with full conformational flexibility to investigate hexagonal lattices, which are the underlying structural pattern for CA aggregations. Facilitated by enhanced sampling simulations to rigorously calculate CA dimerization and polymerization affinities, we calibrated our model to reproduce the experimentally measured affinities. Here using the calibrated model, we performed unbiased simulations on several large systems consisting of 1512 CA subunits, allowing reversible binding and unbinding of the CAs in a thermodynamically consistent manner. In one simulation, a preassembled hexagonal CA sheet developed spontaneous curvatures reminiscent of those observed in experiments, and the edges of the sheet exhibited local curvatures larger than those of the interior. In other simulations starting with randomly distributed CAs at different concentrations, existing CA assemblies grew by binding free capsomeres to the edges and by merging with other assemblies. At high CA concentrations, rapid establishment of predominant aggregates was followed by much slower adjustments toward more regular hexagonal lattices, with increasing numbers of intact CA hexamers and pentamers being formed. Our approach of adapting a general CG model to specific systems by using experimental binding data represents a practical and effective strategy for simulating and elucidating intricate protein aggregations.

59 BASIC BIOLOGICAL SCIENCES↗