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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 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Probabilistic predictions and uncertainty estimation for radiological and nuclear effects modeling

Better characterization of meteorological uncertainty is needed to predict the effects of radiological and nuclear releases in the atmosphere. Multi-physics ensembles of atmospheric simulations can estimate uncertainty of physical processes, but they are often limited for computational reasons. Because weather uncertainty is important for emergency response applications, but the conventional way of running multi-physics ensembles is infeasible, we have developed new machine learning-based methods that quickly estimate and identify key sources of meteorological uncertainty. Machine learning accelerates the analysis of weather uncertainty by iteratively learning about model physics options that affect plume predictions. We have demonstrated the power of machine learning by creating a large multi-physics weather and dispersion ensemble dataset containing 1,200 simulations for two hypothetical radiological release scenarios. By training on less than 10% of the ensemble, we can quickly and accurately predict different outcomes, including the mass of radiological material deposited and spatial distribution and extent of contaminated areas.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

CryoFold: Determining protein structures and data-guided ensembles from cryo-EM density maps

Cryoelectron microscopy requires molecular modeling for refinement of structures. Ensemble models arrive at low free-energy molecular structures, but are computationally expensive and limited to resolving only small proteins. Here, we introduce CryoFold, a pipeline of molecular dynamics simulations that determines ensembles of protein structures by integrating density data of varying sparsity at 3–5 Å resolution with sequence information and coarse-grained topological knowledge of the protein folds. We present six examples, folding proteins between 72 and 2,000 residues, including large membrane and multi-domain systems, and results from two Electron Microscopy Data Bank (EMDB) competitions. Driven by data from a single state, CryoFold discovers ensembles of common low-energy models together with rare low-probability structures that capture the equilibrium distribution of proteins constrained by the density maps. Many of these conformations are experimentally validated and functionally relevant. We arrive at a set of best practices for data-guided protein folding that are controlled using a Python graphical user interface (GUI).

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Full structural ensembles of intrinsically disordered proteins from unbiased molecular dynamics simulations

Abstract Molecular dynamics (MD) simulation is widely used to complement ensemble-averaged experiments of intrinsically disordered proteins (IDPs). However, MD often suffers from limitations of inaccuracy. Here, we show that enhancing the sampling using Hamiltonian replica-exchange MD (HREMD) led to unbiased and accurate ensembles, reproducing small-angle scattering and NMR chemical shift experiments, for three IDPs of varying sequence properties using two recently optimized force fields, indicating the general applicability of HREMD for IDPs. We further demonstrate that, unlike HREMD, standard MD can reproduce experimental NMR chemical shifts, but not small-angle scattering data, suggesting chemical shifts are insufficient for testing the validity of IDP ensembles. Surprisingly, we reveal that despite differences in their sequence, the inter-chain statistics of all three IDPs are similar for short contour lengths (< 10 residues). The results suggest that the major hurdle of generating an accurate unbiased ensemble for IDPs has now been largely overcome.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

A Spatiotemporal-Aware Weighting Scheme for Improving Climate Model Ensemble Predictions

Multimodel ensembling has been widely used to improve climate model predictions, and the improvement strongly depends on the ensembling scheme. In this work, we propose a Bayesian neural network (BNN) ensembling method, which combines climate models within a Bayesian model averaging framework, to improve the predictive capability of model ensembles. Our proposed BNN approach calculates spatiotemporally varying model weights and biases by leveraging individual models' simulation skill, calibrates the ensemble prediction against observations by considering observation data uncertainty, and quantifies epistemic uncertainty when extrapolating to new conditions. More importantly, the BNN method provides interpretability about which climate model contributes more to the ensemble prediction at which locations and times. Thus, beyond its predictive capability, the method also brings insights and understanding of the models to guide further model and data development. In this study, we design experiments using an ensemble of CMIP6 climate model simulations to illustrate the BNN ensembling method's capability with respect to prediction accuracy, interpretability, and uncertainty quantification (UQ). We demonstrate that BNN can correctly assign larger weights to the regions and seasons where the individual model fits the observation better. Moreover, its offered interpretability is consistent with our understanding of localized climate model performance. Additionally, BNN shows an increasing uncertainty when the prediction is farther away from the period with constrained data, which appropriately reflects our trustworthiness of the models in the changing climate.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Realistic simulations of spin squeezing and cooperative coupling effects in large ensembles of interacting two-level systems

We describe an efficient numerical method for simulating the dynamics of interacting spin ensembles in the presence of dephasing and decay. The method builds on the discrete truncated Wigner approximation for isolated systems, which combines the mean-field dynamics of a spin ensemble with a Monte Carlo sampling of discrete initial spin values to account for quantum correlations. Here we show how this approach can be generalized for dissipative spin systems by replacing the deterministic mean-field evolution by a stochastic process, which describes the decay of coherences and populations while preserving the length of each spin. We demonstrate the application of this technique for simulating nonclassical spin-squeezing effects or the dynamics and steady states of cavity QED models with 10 5 interacting two-level systems. This opens up the possibility to perform accurate real-scale simulations of a diverse range of experiments in quantum optics or with solid-state spin ensembles under realistic laboratory conditions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Hot and dense matter equation of state probability distributions for astrophysical simulations

We add an ensemble of nuclei to the equation of state for homogeneous nucleonic matter to generate a new set of models suitable for astrophysical simulations of core-collapse supernovae and neutron star mergers. We implement empirical constraints from (i) nuclear mass measurements, (ii) proton-proton scattering phase shifts, and (iii) neutron star observations. Our model is also guided by microscopic many-body theory calculations based on realistic nuclear forces, including the zero-temperature neutron matter equation of state from quantum Monte Carlo simulations and thermal contributions to the free energy from finite-temperature many-body perturbation theory. We ensure that the parameters of our model can be varied while preserving thermodynamic consistency and the connection to experimental or observational data, thus providing a probability distribution of the astrophysical hot and dense matter equation of state. Furthermore, we compare our results with those obtained from other available equations of state. While our probability distributions indeed represent a large number of possible equations of state, we cannot yet claim to have fully explored all of the uncertainties, especially with regard to the structure of nuclei in the hot and dense medium.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

The Influence of ENSO Diversity on Future Atlantic Tropical Cyclone Activity

El Niño–Southern Oscillation (ENSO) influences seasonal Atlantic tropical cyclone (TC) activity by impacting environmental conditions important for TC genesis. However, the influence of future climate change on the teleconnection between ENSO and Atlantic TCs is uncertain, as climate change is expected to impact both ENSO and the mean climate state. We used the Weather Research and Forecasting Model on a tropical channel domain to simulate 5-member ensembles of Atlantic TC seasons in historical and future climates under different ENSO conditions. Experiments were forced with idealized sea surface temperature configurations based on the Community Earth System Model (CESM) Large Ensemble representing: a monthly varying climatology, eastern Pacific El Niño, central Pacific El Niño, and La Niña. The historical simulations produced fewer Atlantic TCs during eastern Pacific El Niño compared to central Pacific El Niño, consistent with observations and other modeling studies. For each ENSO state, the future simulations produced a similar teleconnection with Atlantic TCs as in the historical simulations. Specifically, La Niña continues to enhance Atlantic TC activity, and El Niño continues to suppress Atlantic TCs, with greater suppression during eastern Pacific El Niño compared to central Pacific El Niño. In addition, we found a decrease in the Atlantic TC frequency in the future relative to historical regardless of ENSO state, which was associated with a future increase in northern tropical Atlantic vertical wind shear and a future decrease in the zonal tropical Pacific sea surface temperature (SST) gradient, corresponding to a more El Niño–like mean climate state. Our results indicate that ENSO will remain useful for seasonal Atlantic TC prediction in the future.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

High yield polar direct drive fusion neutron sources at the National Ignition Facility

Polar direct drive neutron source experiments were performed at the National Ignition Facility showing substantial improvement in total neutron yield and efficiency of conversion of laser energy to fusion output. Plastic capsules 3–4 mm in diameter were filled with 1.5 mg/cc of deuterium–tritium (DT) fuel and imploded with laser beam pointing and defocus designed to compensate for polar asymmetry introduced by the facility beam entrance angles. Radiation-hydrodynamics simulations were employed to optimize the multi-dimensional laser and target parameter space, within facility and target fabrication constraints. Ensembles of 1D simulations tuned to match the outputs of early shots in the series were used to design subsequent shots in the series. This allowed the later shots to be designed based on empirically motivated sensitivities to laser and target input parameters, while eliminating the need to explicitly model phenomena such as hydrodynamic instabilities and nonlinear laser–plasma interactions. Additionally, one experiment with a 3.0 mm diameter CH capsule produced 13.6 kJ (4.81 × 10 15 DT neutrons) from a laser input below the NIF optics damage threshold at 585 kJ, 328 TW. Two experiments with 4.0 mm capsules produced 31.3 and 33.6 kJ of fusion output (1.11 × 10 16 and 1.19 × 10 16 DT neutrons) with 1.10 MJ, 390 TW and 1.26 MJ, 425 TW of laser input, respectively.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Data assimilation for combustion ignition delay time simulation using schlieren image velocimetry

This study sought to improve the accuracy of simulating spray penetration and combustion ignition delay by means of data assimilation (DA). The simulations were conducted using the Reynolds-averaged Navier–Stokes (RANS) equations and assimilating the schlieren image data. In DA, an ensemble square root filter (EnSRF) was used to build the statistical model, making the simulation results more accurate without any change in the governing equations. Recognizing that the spray-cone injection angle has a large effect on penetration, we created ensemble members with different injection angles. And we applied the two-component velocity distribution calculated via SIV and updated both velocity and temperature by using a DA statistical model derived from RANS ensemble simulations. The ignition delay time is generally known to vary even under the same experimental conditions because it is influenced by many factors. In this study, we attempted the transient DA-assisted RANS simulation to predict the ignition delay time even when the temporal resolution and accuracy of the observation data ware insufficient. Our trials offer an example of how a combination of techniques can be effectively used to assimilate experimental data obtained under restricted conditions.

Combustion simulation↗
DOE OSTI2021

Characterizing the acceleration time of laser-driven ion acceleration with data-informed neural networks

Peak ion energy is an important figure-of-merit in short-pulse, laser-driven ion acceleration and is dependent on an associated acceleration time. Standard metrics for these quantities depend on analytical results such as the self-similar fluid model or empirical models based on relatively small experimental and simulation datasets. In this work we attempt to use a data-informed neural network (NN) as a surrogate model for a large ensemble of PIC simulations to investigate an effective acceleration time. We explore the application of a stacked convolutional and recurrent NN architecture for improved regression by incorporating the time dependencies of the data into the training process. Of particular note is how pretraining a network on lower fidelity data, e.g. 1D analytical results, greatly improves the network's ability to learn more complex, higher fidelity data. Finally, the dependency of the acceleration time on various laser and plasma parameters is explored.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Multiscale Machine-Learned Modeling Infrastructure

The Multiscale Machine-Learned Modeling Infrastructure (MuMMI) is a multiscale workflow management infrastructure that can concurrently orchestrate thousands of molecular dynamics (MD) simulations operating at different time and/or length scales, spanning nanoseconds to seconds and nanometers to micrometers. MuMMI uses machine learning (backed by biology experiments) to guide a massive ensemble of MD simulations that capture biologically relevant time and length scales with unprecedented resolution. MuMMI supports multiple MD codes such as GROMACS and ddcMD and can be fully deployed using the HPC package manager Spack. MuMMI has been used in many publications to run hundreds of thousands simulations, leading to significant biology breakthroughs.

Di Natale, Francesco [Lawrence Livermore National ↗
DOE OSTI2021

An assessment of tropical cyclones in North American $\mathrm{CORDEX}$ $\mathrm{WRF}$ simulations

This work presents an assessment of tropical cyclones (TCs) in the 25 km and 50 km resolution reanalysis-forced and baseline and future (RCP8.5) global climate model (GCM) forced simulations produced for the North American branch of the international Coordinated Regional climate Downscaling Experiment (NA-CORDEX) using the Weather Research and Forecasting (WRF) model. A set of complementary 12 km resolution simulations produced as a part of a different project is also included in this assessment. Before examining the projections from the GCM-driven simulations, the ability of the simulations to minimally produce a realistic spatial distribution of historical TC occurrence was assessed in simulations forced by reanalysis and the three different GCMs used herein. Then, projections for occurrence, TC related mean precipitation and precipitation intensity, storm duration, the intensity measured by minimum pressure and maximum wind speed, storm size, and translation speed were examined. Several of these characteristics show little to no change in the future in trend or in distribution across the ensemble. However, many simulations suggest a westward shift or increase in TC occurrence over the East Pacific basin and a decrease in occurrence over the Caribbean and Gulf of Mexico. Increases (decreases) in total storm-related precipitation are projected where TC occurrence increases (decreases). TC precipitation intensity is found to increase in all simulations over the East Pacific, but projections are mixed over the North Atlantic. Finally, the ensemble projects a distribution shift towards more intense TC over the East Pacific, and a shift toward faster translation speeds over the North Atlantic.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Quantum Simulations of Radiation Damage in a Molecular Polyethylene Analog

Abstract An atomic‐level understanding of radiation‐induced damage in simple polymers like polyethylene is essential for determining how these chemical changes can alter the physical and mechanical properties of important technological materials such as plastics. Ensembles of quantum simulations of radiation damage in a polyethylene analog are performed using the Density Functional Tight Binding method to help bind its radiolysis and subsequent degradation as a function of radiation dose. Chemical degradation products are categorized with a graph theory approach, and occurrence rates of unsaturated carbon bond formation, crosslinking, cycle formation, chain scission reactions, and out‐gassing products are computed. Statistical correlations between product pairs show significant correlations between chain scission reactions, unsaturated carbon bond formation, and out‐gassing products, though these correlations decrease with increasing atom recoil energy. The results present relatively simple chemical descriptors as possible indications of network rearrangements in the middle range of excitation energies. Ultimately, the work provides a computational framework for determining the coupling between nonequilibrium chemistry in polymers and potential changes to macro‐scale properties that can aid in the interpretation of future radiation damage experiments on plastic materials.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2020

Changes in Precipitation From North Atlantic Tropical Cyclones Under RCP Scenarios in the Variable-Resolution Community Atmosphere Model

Decreasing climate models' grid spacing improves the representation of tropical cyclones at decadal time scales. In this study, a variable-resolution (VR) version of the Community Atmosphere Model 5 (CAM5-VR) is utilized to study North Atlantic tropical cyclone climatology in ensemble historical climate simulations and under two Representative Concentration Pathway (RCP) projections (RCP4.5 and RCP8.5). Basin-wide tropical cyclone counts decrease in the RCP simulations, although landfalling storm counts do not show as straightforward of a pattern, especially when focusing on regional changes. Lifetime maximum intensity metrics suggest that tropical cyclones increase in strength in the RCP ensembles. However, despite increases in tropical cyclone-related precipitation rates and the amount of precipitation produced per storm with warming, the annual average Rx5day from tropical cyclones over the eastern United States decreases due to less landfalling storms. This work is part of a continued effort to quantify how tropical cyclone-induced hazards may change in future climates.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Historical and future trends in South Asian monsoon low pressure systems in a high-resolution model ensemble

Historical trends in monsoon low pressure systems (LPS), the dominant rain-bearing weather system of South Asia, have been difficult to assess due to changes in the observing network. Future projections have also remained uncertain because prior studies concluded that many coarse-resolution climate models do not accurately simulate LPS. Here, we examine changes in South Asian monsoon LPS simulated by an ensemble of global models, including some with high spatial resolution, that we show skillfully represent LPS. In the ensemble mean, the number of strong LPS (monsoon depressions) decreased over the last 65 years (1950–2014) by about 15% while no trend was detected for weaker LPS (monsoon lows). The reduction in depression counts then moderated, yielding no trend in the periods 1980–2050 or 2015–2050. The ensemble mean projects a shift in genesis from ocean to land and an increase in LPS precipitation of at least 7% K −1 , which together contribute to a projected increase in seasonal mean and extreme precipitation over central India.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Resolving Mesoscale Convective Systems: Grid Spacing Sensitivity in the Tropics and Midlatitudes

Abstract Mesoscale convective systems (MCSs) are a critical global water cycle component and drive extreme precipitation events in tropical and midlatitude regions. However, simulating deep convection remains challenging for modern numerical weather and climate models due to the complex interactions of processes from microscales to synoptic scales. Recent models with kilometer‐scale horizontal grid spacings offer notable improvements in simulating deep convection compared to coarser‐resolution models. Still, deficiencies in representing key physical processes, such as entrainment, lead to systematic biases. Additionally, evaluating model outputs using process‐oriented observational data remain difficult. This study presents an ensemble of MCS simulations with spanning the deep convective gray zone ( from 12 km to 125 m) in the Southern Great Plains of the U.S. and the Amazon Basin. Comparing these simulations with Atmospheric Radiation Measurement (ARM) wind profiler observations, we find greater sensitivity in the Amazon Basin compared to the Great Plains. Convective drafts converge structurally at sub‐kilometer scales, but some deficiencies remain. In both regions, simulated up and downdrafts are too deep and extreme downdrafts are not strong enough. Furthermore, Amazonian updrafts are too strong. Overall, we observe higher sensitivity in the tropics, including an artificial buildup in vertical kinetic energy at scales of , suggesting a need for 250 m in this region. Nevertheless, bulk convergence—agreement of storm‐average statistics—is achievable with kilometer‐scale simulations within a 10% error margin with 1 km providing a good balance between accuracy and computational cost.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Grain boundary structure search by using an evolutionary algorithm with effective mutation methods

Grain boundaries (GBs) accommodate the misorientation between adjacent grains in a polycrystalline material. GBs are geometrically described by the macroscopic and microscopic degrees of freedom. Besides, at the atomistic level, GBs exhibit complicated behaviors under varying thermodynamic conditions. The complexity of atomistic GB structures demands stochastic searching for possible states. The effectiveness of stochastic search methods relies on techniques to recreate and select atomistic structures. In this work, we developed a new mutation operator that can induce direct and collective atomistic structure changes to boost the search efficiency of exploring GB structures with evolutionary algorithms (EA). We implemented the mutation methods along with innovative selection, crossover, boundary condition preprocessing methods to form an EA-based package to explore GB structures in grand canonical ensembles with atomistic simulations. We used this package to study the [001] symmetric tilt grain boundaries (STGBs) in FCC copper (Cu), the [110] STGBs in BCC tungsten (W), and the $[1\bar{2}10]$ STGBs in HCP magnesium (Mg). The results show that our design and implementation based on new mutation procedures, selection, and boundary conditions provide a high-quality search of atomistic GB structures in the grand canonical ensemble for different crystal lattices.

36 MATERIALS SCIENCE↗