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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 487 records · Page 27
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DOE OSTI2022

An optimization framework for the network design of advanced district thermal energy systems

In this work, a topology optimization framework for district thermal energy systems is presented. The framework seeks to address the questions, for a given district, "What is the best subset of buildings to connect to a district thermal energy system, and by what network should they be connected, to minimize life cycle cost?" A particle swarm optimization approach is validated to address the selection of the subset of buildings, and a graph theory-based heuristic is validated for selection of the network topology for any candidate subset of buildings. The framework is applied to a prototypical urban district for illustrative purposes. Additionally, modeling of prototypical districts revealed reductions in source energy use intensity for heating and cooling of 21-25% through the use of advanced district energy systems relative to code-compliant, building level systems. The framework identifies solutions with life cycle cost values 14% to 72% lower than that of base case scenarios based on conventional design approaches, depending on the base case scenario selected. Analysis of the search space indicates that topology optimization facilitates reductions in life cycle cost, source energy use intensity, and carbon emissions.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2025

Burn propagation in magnetized high-yield inertial fusion

Recent experiments at the National Ignition Facility (NIF) have demonstrated ignition for the first time in an inertial confinement fusion (ICF) experiment, a major milestone allowing the possibility of high energy gain through burn propagation. Use of external magnetic fields, applied primarily to reduce thermal losses, could increase hotspot temperature and ease requirements for ignition, opening up the capsule design space for high energy gain. However, this same restriction of thermal transport has the potential to inhibit burn propagation, which is vital in the attainment of high gain. In this work, radiation-magnetohydrodynamics (MHD) simulations carried out using the code Chimera are used to investigate the effect of a pre-imposed magnetic field on ignition and burn propagation. This paper studies the propagation of burn using both an idealized planar model and in fully integrated 2D MHD simulations of an igniting NIF capsule. A study of magnetized burn propagation in the idealized planar model identifies three regimes of magnetized burn propagation: (1) thermal conduction driven; (2) alpha transport driven; and (3) fully suppressed burn. Simulations of NIF shot N210808 with an applied 40 T axial field show clear indication of burn suppression perpendicular to field lines, with rapid burn observed along field lines. Implosion shape is altered by the field, and anisotropic conduction causes significant modification to the rate of ablation during stagnation. These results highlight the fundamental changes to implosion dynamics in high-yield magnetized ICF and motivate further study to better optimize future magnetized target designs for high gain.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Inferring Neutron Star Merger Ejecta Morphology with Kilonovae

In this study we incorporate a new grid of kilonova simulations produced by the Monte Carlo radiative transfer code SuperNu in an inference pipeline for astrophysical transients and evaluate their performance. These simulations contain four different two-component ejecta morphology classes. We analyze follow-up observational strategies by Vera Rubin Observatory in optical and James Webb Space Telescope (JWST) in mid-infrared (MIR). Our analysis suggests that, within these strategies, it is possible to discriminate between the four different morphologies only when late-time JWST observations in MIR are available. We conclude that follow-ups by the new Vera Rubin Observatory alone are not sufficient to determine ejecta morphology. Additionally, we make comparisons between surrogate models based on radiative transfer simulation grids by SuperNu and POSSIS, by analyzing the historic kilonova AT2017gfo that accompanied the gravitational wave event GW170817. We show that both SuperNu and POSSIS models provide similar fits to photometric observations but their qualitative interpretations differ.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Differentiable programming for online training of a neural artificial viscosity function within a staggered grid Lagrangian hydrodynamics scheme

Lagrangian methods to solve the inviscid Euler equations produce numerical oscillations near shock waves. A common approach to reducing these oscillations is to add artificial viscosity (AV) to the discrete equations. The AV term acts as a dissipative mechanism that attenuates oscillations by smearing the shock across a finite number of computational cells. However, AV introduces several control parameters that are not determined by the underlying physical model, and hence, in practice are tuned to the characteristics of a given problem. We seek to improve the standard quadratic-linear AV form by replacing it with a learned neural function that reduces oscillations relative to exact solutions of the Euler equations, resulting in a hybrid numerical-neural hydrodynamic solver. Because AV is an artificial construct that exists solely to improve the numerical properties of a hydrodynamic code, there is no offline ‘viscosity data’ against which a neural network can be trained before inserting into a numerical simulation, thus requiring online training. We achieve this via differentiable programming, i.e. end-to-end backpropagation or adjoint solution through both the neural and differential equation code, using automatic differentiation of the hybrid code in the Julia programming language to calculate the necessary loss function gradients. A novel offline pre-training step accelerates training by initializing the neural network to the default numerical AV scheme, which can be learned rapidly by space-filling sampling over the AV input space. We find that online training over early time steps of simulation is sufficient to learn a neural AV function that reduces numerical oscillations in long-term hydrodynamic shock simulations. These results offer an early proof-of-principle that online differentiable training of hybrid numerical schemes with novel neural network components can improve certain performance aspects existing in purely numerical schemes.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

TETA Autoresearch [SWR-26-089]

TETA Autoresearch is a template repository based on github.com/karpathy/autoresearch for AI-assisted research science in the TETA group in the Center for Integrated Mobility Sciences (CIMS) center at the National Laboratory of the Rockies. This software is a template for running autonomous research experiments that iteratively improve an ML model for a single optimization objective. Two execution modes share one harness: LLM mode - an agent (e.g. Claude Code) edits a scaffold train.py one change at a time, tagging each experiment, logging reasoning, and pushing results. Defined by program.md. Optimizer mode - an Optuna-backed driver (TPE / CMA-ES / Random) iterates over a domain-defined search space. Defined by optimizers/. RouteE (vehicle energy prediction) is the reference domain under domains/routee/. Adding a new domain is mechanical - see EXTENDING.md.

Reinicke, Nicholas [National Laboratory of the Roc↗
DOE OSTI2021

Combining Astrometry and Elemental Abundances: The Case of the Candidate Pre-Gaia Halo Moving Groups G03-37, G18-39, and G21-22

While most moving groups are young and nearby, a small number have been identified in the Galactic halo. Understanding the origin and evolution of these groups is an important piece of reconstructing the formation history of the halo. Here we report on our analysis of three putative halo moving groups: G03-37, G18-39, and G21-22. Based on Gaia EDR3 data, the stars associated with each group show some scatter in velocity (e.g., Toomre diagram) and integrals of motion (energy, angular momentum) spaces, counter to expectations of moving-group stars. We choose the best candidate of the three groups, G21-22, for follow-up chemical analysis based on high-resolution spectroscopy of six presumptive members. Using a new Python code that uses a Bayesian method to self-consistently propagate uncertainties from stellar atmosphere solutions in calculating individual abundances and spectral synthesis, we derive the abundances of α- (Mg, Si, Ca, Ti), Fe-peak (Cr, Sc, Mn, Fe, Ni), odd-Z (Na, Al, V), and neutron-capture (Ba, Eu) elements for each star. We find that the G21-22 stars are not chemically homogeneous. Based on the kinematic analysis for all three groups and the chemical analysis for G21-22, we conclude the three are not genuine moving groups. The case for G21-22 demonstrates the benefit of combining kinematic and chemical information in identifying conatal populations when either alone may be insufficient. Comparing the integrals of motion and velocities of the six G21-22 stars with those of known structures in the halo, we tentatively associate them with the Gaia-Enceladus accretion event.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

NORTH DAKOTA CARBONSAFE PHASE III: SITE CHARACTERIZATION AND PERMITTING OF GEOLOGIC STORAGE OF CARBON DIOXIDE

The Energy & Environmental Research Center (EERC), in partnership with Minnkota Power Cooperative Inc. (Minnkota), SLB, and Computer Modelling Group Ltd. (CMG), supported wide-scale deployment of carbon capture and storage (CCS) as part of the U.S. Department of Energy (DOE) National Energy Technology Laboratory Carbon Storage Assurance Facility Enterprise (CarbonSAFE) Initiative Phase III. This phase included the acquisition, analysis, and development of information to fully characterize two storage complexes to demonstrate viable storage resources for commercial volumes of CO2 (defined by DOE as a minimum of 50 million tonnes [MMt] of CO2 within a 30-year period) (National Energy Technology Laboratory, 2024). Phase III also involved the preparation, submission, and approval of North Dakota underground injection control (UIC) Class VI storage facility permits (SFPs)—required precursors to applications for Class VI injection well permits. The presumed viability of commercial-scale CCS, situated adjacent to Minnkota’s Milton R. Young Station (MRYS), is validated by Minnkota’s continued pursuit of Project Tundra—an initiative to build the world’s largest lignite-based CCS project in central North Dakota (www.projecttundrand.com). Project Tundra comprises two scopes of work, Tundra Capture (installation of postcombustion CO2 capture at MRYS) and Tundra SGS (secure geologic storage). The efforts of North Dakota CarbonSAFE Phase III, Site Characterization and Permitting, supported Tundra SGS. Extensive site-specific characterization activities included a successful multimeasurement geophysical approach and drilling a stratigraphic test well (J-ROC 1, subsequently renamed Liberty-1) adjacent to MRYS. Core collection and analyses, downhole testing and fluid sampling, and geophysical logging were performed on J-ROC 1 and on a nearby stratigraphic test well (known as J-LOC 1), which was drilled, cored, and tested under a complementary project funded by the North Dakota Lignite Research Program. The injection tests performed on J-LOC 1 positively impacted the CarbonSAFE project, resulting in fewer proposed injection wells and significant construction, operations, and monitoring cost savings. The characterization data collected and analyses performed were integrated into geologic models, and successive numerical simulations were run to determine CO2 plume extent and subsurface pressure buildup associated with the planned CO2 injection rate of nearly 4 MMt per year. The latter doubles the CarbonSAFE Initiative goal with an estimated 100 MMt of CO2 stored in 20 years. Application of the U.S. Environmental Protection Agency’s (EPA’s) method for estimating the Class VI Rule area of review (AOR) to the overpressurized Broom Creek Formation inspired an alternative method of calculation, called risk-based AOR delineation. This peer-reviewed method was applied for the first time during the storage facility-permitting process. The two SFP applications submitted in 2021 successfully resulted in North Dakota Industrial Commission (NDIC) orders in 2022 authorizing the creation of the storage facility areas and amalgamation of pore space as well as establishing financial responsibility requirements. After approval of the SFPs, Minnkota filed in 2022 applications for permits to reenter the J-ROC 1 well and to drill two new wells—all with the intended purpose to become Class VI injection wells. To establish eligibility under the Internal Revenue Code for Section 45Q tax incentives, a monitoring, reporting, and verification (MRV) plan was prepared and submitted by Minnkota to EPA in 2022, resulting in the first such plan approved in North Dakota. Also in 2022, under the National Environmental Policy Act (NEPA), Minnkota prepared and submitted an environmental information volume (EIV) describing the proposed CCS project and associated potential environmental impacts. Based on the EIV, DOE determined that the proposed construction project required an environmental assessment, and Minnkota submitted the first draft in 2023 and a revised draft in 2024. Both submissions were followed by a public comment period. Subsequently, DOE issued a finding of no significant impact (FONSI) on September 13, 2024. A successful outreach program, strongly based in the production, presentation, and dissemination of informational material, fostered an environment to aid stakeholders in making informed decisions regarding the planned project. Opportunities for public input were provided at various steps along the way, including at county planning and zoning meetings, before and during the SFP administrative hearing, and during environmental assessment public comment periods. In addition, land/pore space owners and mineral owners had various points of contact, including granting access rights, securing pore space leasing, and mineral owner notifications. Based upon the successful storage facility permitting issued by NDIC, approval of the MRV plan by EPA, and receipt of a FONSI under the NEPA, Minnkota is continuing its pursuit of Project Tundra. In December 2023, the Office of Clean Energy Demonstrations under its Carbon Capture Demonstrations Projects Program announced funding for the capture system (Office of Clean Energy Demonstrations, 2023) and a proposal for CarbonSAFE Phase IV: Construction funding was submitted in March 2024 for the storage project. A go/no-go decision to proceed with construction and operations in the Broom Creek Formation is anticipated in 2024. References National Energy Technology Laboratory, CarbonSafe Initiative, https://netl.doe.gov/carbon-management/carbon-storage/carbonsafe (accessed August 2024). Office of Clean Energy Demonstrations, 2023, OCED selects three projects in CA, ND, and TX to reduce harmful carbon pollution, create new economic opportunities, and advance carbon reducing technologies, December, www.energy.gov/oced/articles/oced-selects-three-projects-ca-nd-and-tx-reduce-harmful-carbon-pollution-create-new (accessed August 2024).

Peck, Wesley↗
DOE OSTI2021

Internally cooled membrane-based absorber for dehumidification and water heating: Validated model and simulation study

This report presents a comprehensive model for advanced membrane-based absorber components accounting for three separate fluid streams, one of them providing internal cooling, with complex flow patterns. The model was implemented with various liquid desiccants and their properties (including LiCl, CaCl 2 , and [emim][OMS] ionic liquid [IL]). The model has been validated using data from two laboratory prototype absorbers, one with CaCl 2 as the working fluid and one with an IL as the working fluid. Entropy analysis was further carried out to verify the model and understand effect of internal cooling on the entropy variation of three fluid streams. The developed model and codes are expected to enable detailed configuration optimization and provide in-depth understanding of three-fluid heat and mass exchanger (HMX) performance. The paper also describes parametric studies of the HMX components in utilizing the latent heat removed in space cooling to heat water and numerically explores the unique benefit of its application in a semi-open absorption heat pump water heater. The results show that a single three-fluid HMX has the potential to achieve simultaneous dehumidification and water heating efficiently at cost effectiveness, particularly in hot and humid climates.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2022

Experimentally informed structure optimization of amorphous TiO 2 films grown by atomic layer deposition

Amorphous titanium dioxide TiO 2 (a-TiO 2 ) has been widely studied, particularly as a protective coating layer on semiconductors to prevent corrosion and promote electron–hole conduction in photoelectrochemical reactions. The stability and longevity of a-TiO 2 is strongly affected by the thickness and structural heterogeneity, implying that understanding the structure properties of a-TiO 2 is crucial for improving the performance. This study characterized the structural and electronic properties of a-TiO 2 thin films (~17 nm) grown on Si by atomic layer deposition (ALD). Fluctuation spectra V(k) and angular correlation functions were determined with 4-dimensional scanning transmission electron microscopy (4D-STEM), which revealed the distinctive medium-range ordering in the a-TiO 2 film. A realistic atomic model of a-TiO 2 was established guided by the medium-range ordering and the previously reported short-range ordering of a-TiO 2 film, as well as the interatomic potential. The structure was optimized by the StructOpt code using a genetic algorithm that simultaneously minimizes energy and maximizes the match to experimental short- and medium-range ordering. The StructOpt a-TiO 2 model presents improved agreements with the medium-range ordering and the k-space location of the dominant 2-fold angular correlations compared with a traditional melt-quenched model. The electronic structure of the StructOpt a-TiO 2 model was studied by ab initio calculations and compared to the crystalline phases and experimental results. Finally, this work uncovered the medium-range ordering in a-TiO 2 thin films and provided a realistic a-TiO 2 structure model for further investigation of structure–property relationships and materials design. In addition, the improved multi-objective optimization package StructOpt was provided for structure determination of complex materials guided by experiments and simulations.

36 MATERIALS SCIENCE↗
DOE OSTI2021

The picasso map-making code: application to a simulation of the QUIJOTE northern sky survey

ABSTRACT Map-making is an important step for the data analysis of cosmic microwave background (CMB) experiments. It consists of converting the data, which are typically a long, complex, and noisy collection of measurements, into a map, which is an image of the observed sky. We present in this paper a new map-making code named picasso (Polarization and Intensity CArtographer for Scanned Sky Observations), which was implemented to construct intensity and polarization maps from the Multi Frequency Instrument (MFI) of the QUIJOTE (Q-U-I Joint TEnerife) CMB polarization experiment. picasso is based on the destriping algorithm, and is suited to address specific issues of ground-based microwave observations, with a technique that allows the fit of a template function in the time domain, during the map-making step. This paper describes the picasso code, validating it with simulations and assessing its performance. For this purpose, we produced realistic simulations of the QUIJOTE-MFI survey of the northern sky (approximately ∼20 000 deg2), and analysed the reconstructed maps with picasso, using real and harmonic space statistics. We show that, for this sky area, picasso is able to reconstruct, with high fidelity, the injected signal, recovering all the scales with ℓ > 10 in TT, EE, and BB. The signal error is better than 0.001 per cent at 20 < ℓ < 200. Finally, we validated some of the methods that will be applied to the real wide-survey data, like the detection of the CMB anisotropies via cross-correlation analyses. Despite that the implementation of picasso is specific for QUIJOTE-MFI data, it could be adapted to other experiments.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Holo-Omics disentangle drought response and biotic interactions among plant, endophyte and pathogen

Holo-omics provide a novel opportunity to study the interactions among fungi from different functional guilds in host plants in field conditions. We address the entangled responses of plant pathogenic and endophytic fungi associated with sorghum when droughted through the assembly of the most abundant fungal, endophyte genome from rhizospheric metagenomic sequences followed by a comparison of its metatranscriptome with the host plant metabolome and transcriptome. The rise in relative abundance of endophytic Acremonium persicinum (operational taxonomic unit 5 (OTU5)) in drought co-occurs with a rise in fungal membrane dynamics and plant metabolites, led by ethanolamine, a key phospholipid membrane component. The negative association between endophytic A. persicinum (OTU5) and plant pathogenic fungi co-occurs with a rise in expression of the endophyte's biosynthetic gene clusters coding for secondary compounds. Endophytic A. persicinum (OTU5) and plant pathogenic fungi are negatively associated under preflowering drought but not under postflowering drought, likely a consequence of variation in fungal fitness responses to changes in the availability of water and niche space caused by plant maturation over the growing season. Our findings suggest that the dynamic biotic interactions among host, beneficial and harmful microbiota in a changing environment can be disentangled by a blending of field observation, laboratory validation, holo-omics and ecological modelling.

Chen, Peilin↗
DOE OSTI2024

A Generalized Nuclear Code of Accounts for Cost Estimation Standardization

This is a joint INL-EPRI study. Link to corresponding page at the Electric Power Research Institute (EPRI): https://www.epri.com/research/products/000000003002028937 Recent Advanced Reactor (AR) designs typically offer features and attributes that depart from traditional water-cooled reactors in terms of fuel forms, coolants, structural materials, size, safety margins, and other important design and operational aspects. These departures, relative to the industry experience, will likely present a challenge for potential owner-operators when evaluating one or more AR designs for commercial deployment on a like-for-like basis. This is further exacerbated with new classes of reactors gaining prominence (e.g., microreactors) and new emerging applications (e.g., floating barge reactors or space propulsion reactors). The differences in design-specific technologies are compounded by the differences in approach to cost estimation. The lack of consistency in build up toward cost estimates creates a challenge when comparing competing concepts and evaluating their associated cost drivers. The outcome of a 2019 Scoping Study conducted by the Electric Power Research Institute (EPRI) indicated the need for a cost modeling guide (CMG), which would be underpinned by a technology-neutral and inclusive Generalized Nuclear Code of Accounts (GN-COA). A code of accounts (COA) is a tool by which costs are identified in even more specific categories, providing clarity on what specific costs are included in an estimate. A parallel independent effort was meanwhile taking place at Idaho National Laboratory via funding by the Systems Analysis Integration (SA&I) campaign of the Office of Nuclear Energy under the U.S. Department of Energy (U.S. DOE-NE) to also update the COA structure to enable more flexibility and encompass a wider variety of reactor technologies. After being made aware of these synergistic efforts, the two parties decided to combine efforts and develop a joint new standard format for nuclear cost estimation that builds on previous structures. This document describes the development of this joint GN-COA and provides guidance on the implementation of the tool, which is provided as the associated GN-COA Excel document. The main attributes of this novel COA format are that all items are functionally defined (in order to be technology and application agnostic) and grouped into logical arrangements that facilitate the tabulation of costs for reactor constructions under consideration. The intent is for the GN-COA to form a standard that is endorsed by future vendors and customers.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2021

Reactor Pressure Vessel Fracture Mechanics Development and Concrete Application Testing for Grizzly

The Grizzly code is being developed to address degradation issues in nuclear reactor structures and components. For light-water reactors, Grizzly currently has capabilities to simulate degradation processes and their effects on structural integrity in two key areas: reactor pressure vessels (RPVs) and reinforced concrete structures. This report documents improvements made to Grizzly’s ability to address both of these structural systems. For RPVs, the reduced-order models (ROMs) used in fracture mechanics calculations have been expanded to allow their application over a broader range of the parameter space than was permitted by the previous models. The ROMs currently used in Grizzly for the evaluation of flaws that are fully embedded within the RPV (as opposed to surface-breaking flaws) are based on a model that is known to be conservative, indicating higher stress intensity factors than would be obtained from direct simulations. A more accurate model that eliminates these excess conservatisms has been recently included in the American Society of Mechanical Engineers Boiler and Pressure Vessel Code but was not applicable for flaws near the RPV surface, which is where the most critical flaws are usually located. That model has recently been extended for increased applicability in this near-surface region. The ROMs for embedded flaws in the Grizzly code have been expanded to include these recent extensions, which permit their use in a much broader set of cases than previously possible. Direct 3D simulations have been used to check these ROMs and have shown good agreement in most cases, although there are still some cases that need further investigation. There are considerable benefits to using these these more accurate and less conservative ROMs for embedded flaws. On a benchmark probabilistic fracture mechanics problem tested here, the conditional probability of fracture initiation computed for a population of flaws in a single plate in an RPV decreased by over a factor of 3. To address aging in reinforced concrete structures, a capability to simulate multiple degradation mechanisms, including alkali-silica reaction and radiation-induced volumetric expansion has been developed in Grizzly over the past several years. This had previously been demonstrated on laboratory-scale specimens but not on full-scale nuclear concrete structures with reinforcement. To demonstrate the applicability of Grizzly to the analysis of large-scale structures of interest, a full 3D model of a representative reinforced concrete structure, including a complex arrangement of reinforcing bars, was developed and demonstrated in Grizzly.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2021

Geometry and entanglement in the scattering matrix

A formulation of nucleon–nucleon scattering is developed in which the S-matrix, rather than an effective-field theory (EFT) action, is the fundamental object. Spacetime plays no role in this description: the S-matrix is a trajectory that moves between RG fixed points in a compact theory space defined by unitarity. This theory space has a natural operator definition, and a geometric embedding of the unitarity constraints in four-dimensional Euclidean space yields a flat torus, which serves as the stage on which the S-matrix propagates. Trajectories with vanishing entanglement are special geodesics between RG fixed points on the flat torus, while entanglement is driven by an external potential. The system of equations describing S-matrix trajectories is in general complicated, however the very-low-energy S-matrix –that appears at leading-order in the EFT description– possesses a UV/IR conformal invariance which renders the system of equations integrable, and completely determines the potential. In this geometric viewpoint, inelasticity is in correspondence with the radius of a three-dimensional hyperbolic space whose two-dimensional boundary is the flat torus. This space has a singularity at vanishing radius, corresponding to maximal violation of unitarity. The trajectory on the flat torus boundary can be explicitly constructed from a bulk trajectory with a quantifiable error, providing a simple example of a holographic quantum error correcting code.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Benchmarking collective effects of electron interactions in a wiggler with OPAL-FEL

OPAL-FEL is a recently developed tool for the modeling of particle accelerators containing wigglers or undulators. It extends the well established 3D electrostatic particle-tracking code OPAL, by merging it with the finite-difference time-domain electromagnetic solver MITHRA. We present results of two benchmark cases where OPAL-FEL simulations are compared to experimental results. Both experiments concern electron beamlines where the longitudinal phase space is modulated with a short magnetic wiggler. Good agreement was found in both the space charge and radiation dominated regimes.

43 PARTICLE ACCELERATORS↗
DOE OSTI2025

Generative diffusion model surrogates for mechanistic agent-based biological models

Mechanistic, multicellular, agent-based models are commonly used to investigate tissue, organ, and organism-scale biology at single-cell resolution. The Cellular-Potts Model (CPM) is a powerful and popular framework for developing and interrogating these models. CPMs become computationally expensive at large space- and time- scales making application and investigation of developed models difficult. Surrogate models may allow for the accelerated evaluation of CPMs of complex biological systems. However, the stochastic nature of these models means each set of parameters may give rise to different model configurations, complicating surrogate model development. In this work, we leverage denoising diffusion probabilistic models (DDPMs) to train a generative AI surrogate of a CPM used to investigate in vitro vasculogenesis. We describe the use of an image classifier to learn the characteristics that define unique areas of a 2-dimensional parameter space. We then apply this classifier to aid in surrogate model selection and verification. Our CPM model surrogate generates model configurations 20,000 timesteps ahead of a reference configuration and demonstrates approximately a 22x reduction in computational time as compared to native code execution. Our work represents a step towards the implementation of DDPMs to develop digital twins of stochastic biological systems.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Photometric redshifts from SDSS images with an interpretable deep capsule network

ABSTRACT Studies of cosmology, galaxy evolution, and astronomical transients with current and next-generation wide-field imaging surveys like the Rubin Observatory Legacy Survey of Space and Time are all critically dependent on estimates of photometric redshifts. Capsule networks are a new type of neural network architecture that is better suited for identifying morphological features of the input images than traditional convolutional neural networks. We use a deep capsule network trained on ugriz images, spectroscopic redshifts, and Galaxy Zoo spiral/elliptical classifications of ∼400 000 Sloan Digital Sky Survey galaxies to do photometric redshift estimation. We achieve a photometric redshift prediction accuracy and a fraction of catastrophic outliers that are comparable to or better than current methods for SDSS main galaxy sample-like data sets (r ≤ 17.8 and zspec ≤ 0.4) while requiring less data and fewer trainable parameters. Furthermore, the decision-making of our capsule network is much more easily interpretable as capsules act as a low-dimensional encoding of the image. When the capsules are projected on a two-dimensional manifold, they form a single redshift sequence with the fraction of spirals in a region exhibiting a gradient roughly perpendicular to the redshift sequence. We perturb encodings of real galaxy images in this low-dimensional space to create synthetic galaxy images that demonstrate the image properties (e.g. size, orientation, and surface brightness) encoded by each dimension. We also measure correlations between galaxy properties (e.g. magnitudes, colours, and stellar mass) and each capsule dimension. We publicly release our code, estimated redshifts, and additional catalogues at https://biprateep.github.io/encapZulate-1.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Imposing strong correlated energy spread on relativistic bunches with transverse deflecting cavities

We demonstrate a novel scheme for imposing or removing large energy chirp on relativistic electron bunches. This method relies on the transverse-to-longitudinal mixing accomplished with a set of transverse deflecting cavities. The working principles of the new concept are explained using the first-order matrix formalism in the approximation of the linear single-particle dynamics. The scheme demonstrates versatility regarding the average beam energy and, hence, positioning along the accelerator beam line. The performance of the scheme is numerically investigated with the elegant particle-tracking code. It is shown that the associated nonlinear effects causing emittance deterioration for the extreme quantities of the total energy spread can be effectively compensated by optimization of the Twiss parameters while relying on the eigenemittance analysis. The impact of the longitudinal space charge effects on the beam dynamics in the proposed scheme is also investigated.

43 PARTICLE ACCELERATORS↗