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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 1,171 records · Page 65
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Slater transition methods for core-level electron binding energies

Methods for computing core-level ionization energies using self-consistent field (SCF) calculations are evaluated and benchmarked. These include a “full core hole” (or “ΔSCF”) approach that fully accounts for orbital relaxation upon ionization, but also methods based on Slater’s transition concept in which the binding energy is estimated from an orbital energy level that is obtained from a fractional-occupancy SCF calculation. A generalization that uses two different fractional-occupancy SCF calculations is also considered. The best of the Slater-type methods afford mean errors of 0.3–0.4 eV with respect to experiment for a dataset of K-shell ionization energies, a level of accuracy that is competitive with more expensive many-body techniques. An empirical shifting procedure with one adjustable parameter reduces the average error below 0.2 eV. Here, this shifted Slater transition method is a simple and practical way to compute core-level binding energies using only initial-state Kohn–Sham eigenvalues. It requires no more computational effort than ΔSCF and may be especially useful for simulating transient x-ray experiments where core-level spectroscopy is used to probe an excited electronic state, for which the ΔSCF approach requires a tedious state-by-state calculation of the spectrum. As an example, we use Slater-type methods to model x-ray emission spectroscopy.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Physics-assisted generative adversarial network for X-ray tomography

X-ray tomography is capable of imaging the interior of objects in three dimensions non-invasively, with applications in biomedical imaging, materials science, electronic inspection, and other fields. The reconstruction process can be an ill-conditioned inverse problem, requiring regularization to obtain satisfactory results. Recently, deep learning has been adopted for tomographic reconstruction. Unlike iterative algorithms which require a distribution that is known a priori , deep reconstruction networks can learn a prior distribution through sampling the training distributions. In this work, we develop a Physics-assisted Generative Adversarial Network (PGAN), a two-step algorithm for tomographic reconstruction. In contrast to previous efforts, our PGAN utilizes maximum-likelihood estimates derived from the measurements to regularize the reconstruction with both known physics and the learned prior. Compared with methods with less physics assisting in training, PGAN can reduce the photon requirement with limited projection angles to achieve a given error rate. The advantages of using a physics-assisted learned prior in X-ray tomography may further enable low-photon nanoscale imaging.

47 OTHER INSTRUMENTATION↗
DOE OSTI2022

Motion tomography via occupation kernels

The goal of motion tomography is to recover a description of a vector flow field using measurements along the trajectory of a sensing unit. In this paper, we develop a predictor corrector algorithm designed to recover vector flow fields from trajectory data with the use of occupation kernels developed by Rosenfeld et al. [9,10]. Specifically, we use the occupation kernels as an adaptive basis; that is, the trajectories defining our occupation kernels are iteratively updated to improve the estimation in the next stage. Initial estimates are established, then under mild assumptions, such as relatively straight trajectories, convergence is proven using the Contraction Mapping Theorem. We then compare the developed method with the established method by Chang et al. [5] by defining a set of error metrics. Here, we found that for simulated data, where a ground truth is available, our method offers a marked improvement over [5]. For a real-world example, where ground truth is not available, our results are similar results to the established method.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Data for A Hybrid Biophysical-Machine Learning Framework for Diurnal Surface Energy Flux Estimation Using Proximal Sensing

Thermal infrared-based remote sensing of surface energy fluxes has traditionally relied on high spatial resolution satellite data with revisit frequencies on the order of weeks. In this study, we evaluate a biophysics-based analytical surface energy balance model for predicting latent energy (LE) and sensible heat (H) fluxes using proximal sensing observations. The Surface Temperature Initiated Closure (STIC1.2) model has been extensively validated across a wide range of spatial and temporal scales using various satellite-derived thermal infrared data sets. Here we extend this validation by applying STIC at sub-hourly temporal resolution over multiple growing seasons for four distinct agricultural systems. We further develop and evaluate novel STIC variants that incorporate machine learning (ML) techniques to eliminate the need for surface energy balance observations, specifically net radiation and soil heat flux, thereby enhancing model applicability in data-sparse settings. The integration of a ML component to estimate surface available energy is shown to have strong predictive performance for both LE (R2 = 0.81–0.94) and H (R2 = 0.46–0.72) across all agricultural systems examined here, demonstrating the potential of hybrid biophysical-machine learning approaches for surface energy balance modeling with minimal data requirements. This study concludes with a novel application of explainable machine learning (exML) to diagnose sources of model error. This exML framework attributes residual prediction errors to both model input variables and environmental drivers not explicitly included in the simulation experiments. This approach provides a new pathway for improving model design and integrating previously overlooked yet influential variables into future model iterations.

AI/ML↗
DOE OSTI2024

Evaluation of Physical Microphysical Property Retrieval Algorithms During the 2020 IMPACTS Field Campaign

The NASA Investigation of Microphysics and Precipitation for Atlantic Coast Threatening Snowstorms (IMPACTS) field campaign provides high-quality, high-altitude aircraft lidar (532 nm), radar (W-band) and in-cloud microphysical aircraft data taken during wintertime storm events impacting the United States. This study evaluates two mass-dimensional relationships (Brown and Francis (1995, BF95); Heymsfield (2014, H14) and two lidar-radar microphysical retrieval algorithms (Cloudsat and CALIPSO Ice Cloud Property Product (2C-ICE); VarPy (a variational method derived from the satellite lidar-radar data community)) to estimate aircraft-retrieved volume extinction coefficient (σ), ice water content (IWC), and effective radius (r e ) during the 2020 IMPACTS deployment. BF95 and H14 have a close 1:1 correlation (R 2 = 0.98) with in-situ observations of σ. However, only BF95 displays a linear, consistent, and almost temperature-independent low bias for IWC and r e , which likely arises from the environmental conditions used to determine each. Unlike the field-campaign-derived BF95 and H14 relationships, VarPy and 2C-ICE directly ingest the aircraft-based lidar and radar data to simulate σ, IWC, and r e . For all three microphysical parameters, VarPy and 2C-ICE retrieval errors became notably more pronounced around the dendritic growth zone (-15°C to -10°C) and near freezing (≥-5°C), which suggests that both algorithms experience difficulty addressing riming and aggregation processes and with larger particles (dendrites and plates) due in part to their simplified ice particle assumptions. However, the mean-melt diameter ice-particle assumption did yield more accurate IWC estimates, which led to slightly better overall results for VarPy.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Stellar populations with MEGARA: The inner regions of NGC 7025

This paper aims to determine the capabilities of the MEGARA spectrograph at the Gran Telescopio Canarias (GTC), which is an optical integral-field unit, for studying stellar populations. We also aim to exploit its combination of high spectral (R ~ 6000, 12 000 and 20 000) and spatial (0.62") resolution within its 12".5 × 11"​​.3 field of view. We do this by analysing the commissioning data of the nearby S0a galaxy NGC 7025. We establish a systematic method through which we can determine the properties of the stellar populations in the observations made with MEGARA, more specifically, within the MEGADES legacy project. For this paper in particular, we determine the properties of the stellar populations of NGC 7025. We used MEGARA observations of galaxy NGC 7025 that were taken during the commissioning phase of the instrument. We applied different approaches to estimate the properties of the stellar populations with the highest possible certainty. In addition to the specific study of NGC 7025 and in the context of the MEGADES survey, we have carried out a number of tests to determine the expected errors (including potential biases) in these star formation history (SFH) derivations as a function of these parameters, namely spectral setup, signal-to-noise ratio, σ, and the SFH itself. All the studies we conduct (both full spectral fitting and absorption line indices) of the stellar populations of NGC 7025 indicate that the stars that form its bulge have supersolar metallicity and considerably old ages (~10 Gyr) in general. Using three different combinations of MEGARA spectral setups, we determined that the bulge of NGC 7025 has smild negative mass-weighted age gradient. For the more detailed SFH, our results indicate that in addition to a rather constant star formation at early epochs, a peak in the formation history of the stars in the bulge is also found 3.5–4.5 Gyr ago. This partly explains the mass-weighted age gradients we measured. The scenario presented in NGC 7025 is that of an isolated galaxy under secular evolution that about 3.5–4.5 Gyr ago likely experienced a minor merger (mass ratio 1/10) that induced an increase in star formation and also perturbed the morphology of its outer disc. In addition to these specific results for NGC 7025, we report different lessons learned for the ongoing exploitation of the MEGADES survey with the GTC, such as the need to obtain combined observations in the LR-B + LR-V setups and a signal-to-noise ratio of at least 20 per Å.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

QRF4P-NRT: Probabilistic Post-Processing of Near-Real-Time Satellite Precipitation Estimates Using Quantile Regression Forests

Accurate and reliable near-real-time satellite precipitation estimation is of great importance for operational large-scale flood forecasting and drought monitoring. The state-of-the-art precipitation post-processing model is based on a deterministic approach to construct relationships between satellites estimates and ground observations. We propose a probabilistic postprocessor, the Probabilistic Post-Processing of Near-Real-Time Satellite Precipitation Estimates using Quantile Regression Forests (QRF4P-NRT), based on quantile modeling, yielding both deterministic and probabilistic predictions. The experimental design incorporates different solutions of near-real-time predictors to further improve the model performance. Using the Integrated Multi-satellitE Retrievals Early Run for Global Precipitation Measurement Mission (IMERG-E) product as an example, we illustrate that the proposed method significantly improves the overall quality of the raw IMERG-E and is also superior to the bias-corrected product (IMERG Final Run, IMERG-F) at daily scale in a complex mountain basin. Evaluations of the corrected IMERG-E, raw IMERG-E, and IMERG-F using ground observation show that the corrected IMERG-E improves correlation coefficients (0.7), mean error (-0.14 mm/day) and root mean square error (3.3 mm/day) relative to the raw IMERG-E (0.31, -0.72 and 5.5 mm/day) and IMERG-F (0.34, -0.09 and 6.0 mm/day). The error decomposition further confirms that the QRF4P-NRT improves on the various deficiencies of the raw IMERG-E product. The ensemble assessment also demonstrates that the quantile outputs provide reliable prediction spread and sharp prediction intervals. The promising results indicate the great potential of the proposed method for probabilistic post-processing for near-real-time satellite precipitation estimates, and for further applications such as hydrological ensemble forecasting.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Fast and Accurate Predictions of Total Energy for Solid Solution Alloys with Graph Convolutional Neural Networks

We use graph convolutional neural networks (GCNNs) to produce fast and accurate predictions of the total energy of solid solution binary alloys. GCNNs allow us to abstract the lattice structure of a solid material as a graph, whereby atoms are modeled as nodes and metallic bonds as edges. This representation naturally incorporates information about the structure of the material, thereby eliminating the need for computationally expensive data pre-processing which would be required with standard neural network (NN) approaches. We train GCNNs on ab-initio density functional theory (DFT) for copper-gold (CuAu) and iron-platinum (FePt) data that has been generated by running the LSMS-3 code, which implements a locally self-consistent multiple scattering method, on OLCF supercomputers Titan and Summit. GCNN outperforms the ab-initio DFT simulation by orders of magnitude in terms of computational time to produce the estimate of the total energy for a given atomic configuration of the lattice structure. We compare the predictive performance of GCNN models against a standard NN such as dense feedforward multi-layer perceptron (MLP) by using the root-mean-squared errors to quantify the predictive quality of the deep learning (DL) models. We find that the attainable accuracy of GCNNs is at least an order of magnitude better than that of the MLP.

Lupo Pasini, Massimiliano↗
DOE OSTI2021

Water transport properties of virtual fractal porous media: Implications for the unsaturated transport properties of cement-based materials

Cement-based materials are more and more recognized as fractal materials. From a practical point of view, fractality means that the pore size distribution can be described using fractal scaling law (i.e. power functions). Here, the simplest scaling law making use of a single fractal dimension was used to generate simple and virtual fractal porous media (based on bundles of parallel cylindrical pores). The capillary curve and permeability (relative and intrinsic) of the virtual porous media were then estimated through theoretical and numerical approaches. The results show that: (1) although bereft of any physical basis, van Genuchten equation bears some fractal information; (2) although highly flexible, van Genuchten equation fails to perfectly fit the capillary curves and can thus generate error in inverse analysis (for intrinsic permeability evaluation) and (3) there seems to be a relation between the intrinsic permeability and van Genuchten pressure parameter.

36 MATERIALS SCIENCE↗
DOE OSTI2021

A novel probabilistic regression model for electrical peak demand estimate of commercial and manufacturing buildings

Due to the high cost of electricity in commercial and industrial sectors, demand forecast models have gained increasing attention. However, there are two unresolved issues: (1) Models are not adaptable when exposed to previously unknown data (2) The value of regression methods vs. state-of-the-art machine learning models has not been made apparent before. This study’s goal is to develop probabilistic demand estimation models. Herein, we propose a probabilistic Bayesian regression framework that can not only estimate future demands with high accuracy but also be updated once new information is available. By applying the proposed algorithm to two real-world case studies (commercial and manufacturing), we show a 40.3% and 30.8% improvement in terms of mean absolute error for the two cases. Moreover, the proposed technique outperforms powerful machine learning approaches, including support vector machine by 10.39%, random forest by 6.17%, and multilayer perceptron by 9.14% in terms of mean absolute percentage error.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2020

Variational fast forwarding for quantum simulation beyond the coherence time

Abstract Trotterization-based, iterative approaches to quantum simulation (QS) are restricted to simulation times less than the coherence time of the quantum computer (QC), which limits their utility in the near term. Here, we present a hybrid quantum-classical algorithm, called variational fast forwarding (VFF), for decreasing the quantum circuit depth of QSs. VFF seeks an approximate diagonalization of a short-time simulation to enable longer-time simulations using a constant number of gates. Our error analysis provides two results: (1) the simulation error of VFF scales at worst linearly in the fast-forwarded simulation time, and (2) our cost function’s operational meaning as an upper bound on average-case simulation error provides a natural termination condition for VFF. We implement VFF for the Hubbard, Ising, and Heisenberg models on a simulator. In addition, we implement VFF on Rigetti’s QC to demonstrate simulation beyond the coherence time. Finally, we show how to estimate energy eigenvalues using VFF.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Dark Energy Survey Year 3 results: redshift calibration of the MagLim lens sample from the combination of SOMPZ and clustering and its impact on cosmology

ABSTRACT We present an alternative calibration of the MagLim lens sample redshift distributions from the Dark Energy Survey (DES) first 3 yr of data (Y3). The new calibration is based on a combination of a self-organizing-map-based scheme and clustering redshifts to estimate redshift distributions and inherent uncertainties, which is expected to be more accurate than the original DES Y3 redshift calibration of the lens sample. We describe in detail the methodology, and validate it on simulations and discuss the main effects dominating our error budget. The new calibration is in fair agreement with the fiducial DES Y3 n(z) calibration, with only mild differences (<3σ) in the means and widths of the distributions. We study the impact of this new calibration on cosmological constraints, analysing DES Y3 galaxy clustering and galaxy–galaxy lensing measurements, assuming a Lambda cold dark matter cosmology. We obtain Ωm = 0.30 ± 0.04, σ8 = 0.81 ± 0.07, and S8 = 0.81 ± 0.04, which implies a ∼0.4σ shift in the Ω − S8 plane compared to the fiducial DES Y3 results, highlighting the importance of the redshift calibration of the lens sample in multiprobe cosmological analyses.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

Stacked reverberation mapping of high-redshift quasars in DESI. I. Feasibility analysis

The broad-line region of quasars has long been probed by reverberation mapping techniques that measure time lags between continuum and broad emission-line variations. Stacked reverberation mapping has been proposed as a less observationally expensive alternative to traditional methods. This ensemble approach also reduces biases from small-number statistics. The Dark Energy Spectroscopic Instrument (DESI) is conducting the most extensive spectroscopic survey of quasars to date. We create mock light curves emulating expected DESI quasar observations at redshifts $1.48\lt z\lt 5.2$ and luminosities $44.68 \le \log \lambda L_{1350 \mathring{\rm A}{}} / \mathrm{erg\, s^{-1}} \le 45.99$ to test stacked reverberation mapping feasibility using sparse spectroscopic data paired with well-sampled photometric data. The pipeline, using the lag estimation code JAVELIN (Just Another Vehicle for Estimating Lags In Nuclei), successfully recovers the simulated C IV lags within 1σ of the true values using spectroscopic light curves composed of only a few spectral epochs (2–10) with irregular cadences. We investigate how observational factors, including C IV flux error magnitude, number of stacked quasars, and spectral epoch count, affect performance. This work motivates a pathway for future stacked reverberation mapping projects with large-scale spectroscopic surveys of quasars having $\ge 2$ spectroscopic observations. Our results suggest an economical alternative for constraining and extending the radius–luminosity relation to higher redshifts and luminosities. Subsequently, this relation can be employed more reliably in single-epoch black hole mass measurements and quasar cosmology in these distant regimes.

quasars: general, quasars: supermassive black hole↗
DOE OSTI2026

A dendritic strontium river isoscape for fisheries applications in the Sacramento River basin, California, USA

Objective Understanding the origins and movements of fish is fundamental to effective conservation and fisheries management. Strontium isotope ratios ( 87 Sr/ 86 Sr) in otoliths provide a powerful tracer of natal origin and migratory pathways. However, existing 87 Sr/ 86 Sr isoscapes for the Sacramento River basin, an ecosystem that supports ecologically and economically important salmon populations, rely on discrete classification approaches that overlook unsampled habitats and do not incorporate spatial uncertainty. Our objective was to develop a continuous, network-explicit 87 Sr/ 86 Sr isoscape with quantified uncertainty to fill in data gaps and enable probabilistic assignments of fish origin and movement. Methods We used river water 87 Sr/ 86 Sr data from 106 sites (1997–2021) to develop spatial stream network models that use dendritic connectivity and watershed characteristics (lithology, bedrock age, and land cover) to predict river water 87 Sr/ 86 Sr throughout the basin. Models were fitted using maximum and restricted likelihood and were evaluated via Akaike’s information criterion and leave-one-out cross validation. We produced both historical (pre-dam) and present-day (below-dam) isoscapes, delineated uncertainty-informed isotopic ranges using k -means clustering, and applied a proof-of-concept Bayesian assignment to estimate natal origins and early rearing habitats for two endangered winter-run Chinook Salmon Oncorhynchus tshawytscha. Results Cross validation indicated strong performance of the 87 Sr/ 86 Sr model (leave-one-out cross validation: R 2 = 0.91; root mean square error = 0.0005). Uncertainty-informed clustering identified 19 isotopic “suites” (reaches with indistinguishable 87 Sr/ 86 Sr values) in present-day anadromous habitats and 25 suites in the historical network. Example natal and early rearing assignments included predictions that challenged expectations for juvenile salmon migration based on predicted river 87 Sr/ 86 Sr compositions. Conclusions This study developed a continuous, network-explicit 87 Sr/ 86 Sr isoscape that integrates existing river data to predict 87 Sr/ 86 Sr in unsampled reaches and the likely achievable range and resolution of otolith-based origin and life history inference. The resulting river isoscape provides a valuable tool to predict salmon movements and identify habitats supporting their survival and growth that otherwise might remain undetected. Coupling these predictions with complementary approaches that ground-truth juvenile presence (e.g., targeted fish surveys) represents an important step toward science-informed restoration and management of critical habitats throughout the Sacramento River basin.

Environmental sciences↗
DOE OSTI2025

Extended State Observer-Based Robust Model Predictive Velocity Control for Permanent Magnet Synchronous Motor

This article proposes an extended state observer based robust model predictive velocity control to decrease system prediction error under parameter uncertainties for permanent magnet synchronous motor (PMSM). We develop a new PMSM model that consists of velocity and acceleration to lump the system information and an external disturbance into a disturbance. The extended state observer (ESO) is designed to estimate the velocity, acceleration, and disturbance. By estimating the state variables and disturbance using the ESO, the model predictive control (MPC) finds the optimal control input by predicting future system behavior. Additionally, the direct current controller is designed so that the direct current converges to zero. Because the proposed method is not designed based on the cascade structure from the viewpoint of velocity control, the optimization control for the velocity and currents can be defined. Thus, the proposed method is robust against external disturbances and parameter uncertainties owing to feedback linearization, state feedback, and ESO-based MPC using the acceleration PMSM model. The proposed control algorithm was experimentally verified and it showed improved velocity tracking performance compared with ESO-based MPC using the conventional PMSM model.

42 ENGINEERING↗
DOE OSTI2022

Neural Network-Based Electric Vehicle Range Prediction for Smart Charging Optimization

Range prediction is a standard feature in most modern road vehicles, allowing drivers to make informed decisions about when to refuel. Most vehicles make range predictions through data- or model-driven means, monitoring the average fuel consumption rate or using a tuned vehicle model to predict fuel consumption. The uncertainty of future driving conditions makes the range prediction problem challenging, particularly for less pervasive battery electric vehicles (BEV). Most contemporary machine learning-based methods attempt to forecast the battery SOC discharge profile to predict vehicle range. In this work, we propose a novel approach using two recurrent neural networks (RNNs) to predict the remaining range of BEVs and the minimum charge required to safely complete a trip. Each RNN has two outputs that can be used for statistical analysis to account for uncertainties; the first loss function leads to mean and variance estimation (MVE), while the second results in bounded interval estimation (BIE). These outputs of the proposed RNNs are then used to predict the probability of a vehicle completing a given trip without charging, or if charging is needed, the remaining range and minimum charging required to finish the trip with high probability. Training data was generated using a low-order physics model to estimate vehicle energy consumption from historical drive cycle data collected from medium-duty last-mile delivery vehicles. Here, the proposed method demonstrated high accuracy in the presence of day-to-day route variability, with the root-mean-square error (RMSE) below 6% for both RNN models.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2024

Demonstration of the rodeo algorithm on a quantum computer

The rodeo algorithm is an efficient algorithm for eigenstate preparation and eigenvalue estimation for any observable on a quantum computer. This makes it a promising tool for studying the spectrum and structure of atomic nuclei as well as other fields of quantum many-body physics. The only requirement is that the initial state has sufficient overlap probability with the desired eigenstate. While it is exponentially faster than well-known algorithms such as phase estimation and adiabatic evolution for eigenstate preparation, it has yet to be implemented on an actual quantum device. In this work, we apply the rodeo algorithm to determine the energy levels of a random one-qubit Hamiltonian, resulting in a relative error of 0.08% using mid-circuit measurements on the IBM Q device Casablanca. This surpasses the accuracy of directly-prepared eigenvector expectation values using the same quantum device. We take advantage of the high-accuracy energy determination and use the Hellmann-Feynman theorem to compute eigenvector expectation values for a different random one-qubit observable. For the Hellmann-Feynman calculations, we find a relative error of 0.7%. Here, we conclude by discussing possible future applications of the rodeo algorithm for multi-qubit Hamiltonians.

algorithm↗
DOE OSTI2022

Latent Space Simulation for Carbon Capture Design Optimization

The CO2 capture efficiency in solvent-based carbon capture systems (CCSs) critically depends on the gas-solvent interfacial area (IA), making maximization of IA a foundational challenge in CCS design. While the IA associated with a particular CCS design can be estimated via a computational fluid dynamics (CFD) simulation, using CFD to derive the IAs associated with numerous CCS designs is prohibitively costly. However, previous works such as Deep Fluids (Kim et al., 2019) show that large simulation speed-ups and low error are achievable by replacing CFD simulators with neural-network (NN) surrogates that mimic the CFD simulation process. This raises the possibility for a fast, accurate replacement for a CFD simulator, and thus computationally feasible IA-based CCS-design optimization. As such, here, we explore whether an existing NN-surrogate approach (and variants we develop) can successfully be applied to our complex carbon-capture CFD simulations, with the ultimate goal of obtaining a fast and accurate simulator for our CCS-design application. Our experiments build on the Deep Fluids approach and find that resulting surrogates can produce large speed ups (4000x) while maintaining IA relative errors as low as 4% on unseen CCS configurations (interpolating between configurations seen during training). Thus, despite less faithfulness to the underlying physics of the problem, NN surrogates may be a promising tool for our CCS design optimization problem. Notably, though, the Deep Fluids approach has limitations for our application (such as model non-transferability to CCS-packing changes), which we discuss. We conclude with potential directions for future work that may, like innovations we introduced here (e.g., transformer-based dynamics prediction), improve performance on our complicated dataset of CCS CFD simulations.

AI Surrogate Simulation, Carbon Capture, design op↗