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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 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Sensitivity of Grass Fires Burning in Marginal Conditions to Atmospheric Turbulence

Abstract Atmospheric forcing and interactions between the fire and atmosphere are primary drivers of wildland fire behavior. The atmosphere is known to be a chaotic system that, although deterministic, is very sensitive to small perturbations to initial conditions. We assume that as a result of the tight coupling between fire and atmosphere; wildland fire behavior, in turn, should also be sensitive to perturbations in atmospheric initial conditions. Observations suggest that low intensity prescribed fire, in particular, is susceptible to small perturbations in the wind field, which can significantly alter fire spread. Here, we employ a computational fluid dynamics model of coupled fire‐atmosphere interactions to answer the question: How sensitive is fire behavior to small variations in atmospheric turbulence? We perform ensemble simulations of fires in homogenous grass fuels. The only difference between ensemble members is the state of the turbulent atmosphere provided to the model throughout the simulation. The atmospheric state is a function of the initial conditions applied at the start of the simulation and boundary conditions applied throughout the simulation. We find a wide range of outcomes, with area burned ranging from 2,212 to 11,236 m 2 (>400% change), driven primarily by sensitivity to initial conditions, with nonnegligible contributions from boundary condition variability during the initial 30 s of simulation. Our results highlight the need for ensemble simulations, especially when considering fire behavior in marginal burning conditions.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Computational investigation of hysteresis and phase equilibria of n-alkanes in a metal-organic framework with both micropores and mesopores

Abstract Adsorption hysteresis is a phenomenon related to phase transitions that can impact applications such as gas storage and separations in porous materials. Computational approaches can greatly facilitate the understanding of phase transitions and phase equilibria in porous materials. In this work, adsorption isotherms for methane, ethane, propane, and n-hexane were calculated from atomistic grand canonical Monte Carlo (GCMC) simulations in a metal-organic framework having both micropores and mesopores to better understand hysteresis and phase equilibria between connected pores of different size and the external bulk fluid. At low temperatures, the calculated isotherms exhibit sharp steps accompanied by hysteresis. As a complementary simulation method, canonical (NVT) ensemble simulations with Widom test particle insertions are demonstrated to provide additional information about these systems. The NVT+Widom simulations provide the full van der Waals loop associated with the sharp steps and hysteresis, including the locations of the spinodal points and points within the metastable and unstable regions that are inaccessible to GCMC simulations. The simulations provide molecular-level insight into pore filling and equilibria between high- and low-density states within individual pores. The effect of framework flexibility on adsorption hysteresis is also investigated for methane in IRMOF-1.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Unified many-worlds browsing of arbitrary physics-based animations

Manually tuning physics-based animation parameters to explore a simulation outcome space or achieve desired motion outcomes can be notoriously tedious. This problem has motivated many sophisticated and specialized optimization-based methods for fine-grained (keyframe) control, each of which are typically limited to specific animation phenomena, usually complicated, and, unfortunately, not widely used. In this paper, we propose Unified Many-Worlds Browsing (UMWB), a practical method for sample-level control and exploration of physics-based animations. Our approach supports browsing of large simulation ensembles of arbitrary animation phenomena by using a unified volumetric WORLDPACK representation based on spatiotemporally compressed voxel data associated with geometric occupancy and other low-fidelity animation state. Beyond memory reduction, the WORLDPACK representation also enables unified query support for interactive browsing: it provides fast evaluation of approximate spatiotemporal queries, such as occupancy tests that find ensemble samples ("worlds") where material is either IN or NOT IN a user-specified spacetime region. WORLDPACKS also support real-time hardware-accelerated voxel rendering by exploiting the spatially hierarchical and temporal RLE raster data structure. Our UMWB implementation supports interactive browsing (and offline refinement) of ensembles containing thousands of simulation samples, and fast spatiotemporal queries and ranking. We show UMWB results using a wide variety of physics-based animation phenomena---not just JELL-O ® .

Computer Science↗
DOE OSTI2024

Simulation of Compound Flooding Using River‐Ocean Two‐Way Coupled E3SM Ensemble on Variable‐Resolution Meshes

Abstract Coastal zone compound flooding (CF) can be caused by the interactive fluvial and oceanic processes, particularly when coastal backwater propagates upstream and interacts with high river discharge. The modeling of CF is limited in existing Earth System Models (ESMs) due to coarse mesh resolutions and one‐way coupled river‐ocean components. In this study, we present a novel multi‐scale coupling framework within the Energy Exascale Earth System Model (E3SM), integrating global atmosphere and land with interactively coupled river and ocean models using different meshes with refined resolutions near the coastline. To evaluate this framework, we conducted ensemble simulations of a CF event (Hurricane Irene in 2011) in a Mid‐Atlantic estuary. The results demonstrate that the novel E3SM configuration can reasonably reproduce river discharge and sea surface height variations. The two‐way river‐ocean coupling improves the representation of coastal backwater effects at the terrestrial‐aquatic interface that are caused by the combined actions of tide and storm surge during the CF event, thus providing a valuable modeling tool for better understanding the river‐estuary‐ocean dynamics in extreme events under climate change. Notably, our results show that the most significant CF impacts occur when the highest storm surge generated by a tropical cyclone meets with a moderate river discharge. This study highlights the state‐of‐the‐art advancements developed within E3SM for simulating multi‐scale coastal processes.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2017

Bayesian inverse modeling of the atmospheric transport and emissions of a controlled tracer release from a nuclear power plant

Probability distribution functions (PDFs) of model inputs that affect the transport and dispersion of a trace gas released from a coastal California nuclear power plant are quantified using ensemble simulations, machine-learning algorithms, and Bayesian inversion. The PDFs are constrained by observations of tracer concentrations and account for uncertainty in meteorology, transport, diffusion, and emissions. Meteorological uncertainty is calculated using an ensemble of simulations of the Weather Research and Forecasting (WRF) model that samples five categories of model inputs (initialization time, boundary layer physics, land surface model, nudging options, and reanalysis data). The WRF output is used to drive tens of thousands of FLEXPART dispersion simulations that sample a uniform distribution of six emissions inputs. Machine-learning algorithms are trained on the ensemble data and used to quantify the sources of ensemble variability and to infer, via inverse modeling, the values of the 11 model inputs most consistent with tracer measurements. We find a substantial ensemble spread in tracer concentrations (factors of 10 to 10 3 ), most of which is due to changing emissions inputs (about 80%), though the cumulative effects of meteorological variations are not negligible. The performance of the inverse method is verified using synthetic observations generated from arbitrarily selected simulations. When applied to measurements from a controlled tracer release experiment, the inverse method satisfactorily determines the location, start time, duration and amount. In a 2 km × 2 km area of possible locations, the actual location is determined to within 200m. The start time is determined to within 5min out of 2h, and the duration to within 50min out of 4h. Over a range of release amounts of 10 to 1000kg, the estimated amount exceeds the actual amount of 146kg by only 32kg. The inversion also estimates probabilities of different WRF configurations. In conclusion, to best match the tracer observations, the highest-probability cases in WRF are associated with using a late initialization time and specific reanalysis data products.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Soil Water Potentials (1990-2018) from a calibrated ELM-FATES, and rooting depth analyses scripts, PA-BCI, Panama

This dataset has ELM-FATES simulation outputs and scripts that accompany and reproduce the manuscript, Chitra-Tarak et al. (2021) Hydraulically-vulnerable trees survive on deep-water access during droughts in a tropical forest. New Phytologist. https: //doi.org/10.1111/nph.17464”. This dataset is organized into four parts: (1) source code for the model, Energy Exascale Earth System Land Model-Functionally Assembled Advanced Terrestrial simulator (ELM-FATES) (2) R scripts associated with ELM-FATES simulations: to prepare files for parameter ensemble simulation runs, calibrate the model with observed hydrological fluxes observed at BCI, re-run the model with tuned parameters and obtain long-term soil matric potentials by depth (3) ELM-FATES hydrological simulation outputs at PA-BCI, Panama (1990-2018, daily), and (4) R scripts for inverse rooting depth modeling and post-processing: prepare datasets and inversely model tree rooting depths at BCI, test hypotheses about the relationship of rooting depths with plant hydraulic traits and drought-induced mortality, and reproduce the manuscript itself. n.b. 1. Data needed to run R scripts in (2) and (4) and thus to reproduce the manuscript are sourced from various public datasets. Refer to the data availability section of the accompanying manuscript. 2. This dataset version (prepared on May 12, 2021) matches the revised and published version of the accompanying manuscript (published May 16, 2021) replacing a previous version. In the publication, this dataset is cited as follows: Chitra-Tarak R, Xu C, Aguilar S, Anderson-Teixeira K, Chambers J, Detto M, Faybishenko B, Fisher R, Knox R, Koven C et al. 2020. Soil water potentials (1990–2018) from a calibrated ELM-FATES, and rooting depth analyses scripts, PA-BCI, Panama. 2.0. NGEE Tropics Data Collection. doi: 10.15486/ngt/1696806

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Advancing coupled fire-atmosphere research with HIGRAD/FIRETEC (w20_firetec) (CY 2021 Institutional Computing Annual Progress Report) [Slides]

LANL’s HIGRAD and FIRETEC models were used in a multi-scale simulation framework to investigate impacts of small-scale fuel heterogeneities on large-scale Pyro-Cb formation. Forest structural diversity is found to increase canopy fire spread, and thus risk of tree mortality in FIRETEC simulations. Structural diversity is associated with an increase in ladder fuels, which facilitate fire spread into the canopy. Low-intensity fire burning in marginal conditions is highly sensitive to small perturbation in atmospheric turbulence. These results highlight predictive limitations of individual fire simulations, and emphasize the need for ensemble simulations, especially for low-intensity, prescribed fire.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Causes and evolution of winter polynyas north of Greenland

During the 42-year period (1979–2020) of satellite measurements, four major winter (December–March) polynyas have been observed north of Greenland: one in December 1986 and three in the last decade, i.e., February of 2011, 2017, and 2018. The 2018 polynya was unparalleled in its magnitude and duration compared to the three previous events. Given the apparent recent increase in the occurrence of these extreme events, this study aims to examine their evolution and causality, in terms of forced versus natural variability. The limited weather station and remotely sensed sea ice data are analyzed combining with output from the fully coupled Regional Arctic System Model (RASM), including one hindcast and two ensemble simulations. We found that neither the accompanying anomalous warm surface air intrusion nor the ocean below had an impact (i.e., no significant ice melting) on the evolution of the observed winter open-water episodes in the region. Instead, the extreme atmospheric wind forcing resulted in greater sea ice deformation and transport offshore, accounting for the majority of sea ice loss in all four polynyas. Our analysis suggests that strong southerly winds (i.e., northward wind with speeds greater than 10 m s –1 ) blowing persistently over the study region for at least 2 d or more were required over the study region to mechanically redistribute some of the thickest Arctic sea ice out of the region and thus to create open-water areas (i.e., a latent heat polynya). To assess the role of internal variability versus external forcing of such events, we carried out and examined results from the two RASM ensembles dynamically downscaled with output from the Community Earth System Model (CESM) Decadal Prediction Large Ensemble (DPLE) simulations. Out of 100 winters in each of the two ensembles (initialized 30 years apart: one in December 1985 and another in December 2015), 17 and 16 winter polynyas were produced north of Greenland, respectively. The frequency of polynya occurrence had no apparent sensitivity to the initial sea ice thickness in the study area pointing to internal variability of atmospheric forcing as a dominant cause of winter polynyas north of Greenland. We assert that dynamical downscaling using a high-resolution regional climate model offers a robust tool for process-level examination in space and time, synthesis with limited observations, and probabilistic forecasts of Arctic events, such as the ones being investigated here and elsewhere.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2019

Application of ESMACS binding free energy protocols to diverse datasets: Bromodomain-containing protein 4

As the application of computational methods in drug discovery pipelines becomes more widespread it is increasingly important to understand how reproducible their results are and how sensitive they are to choices made in simulation setup and analysis. Here we use ensemble simulation protocols, termed ESMACS (enhanced sampling of molecular dynamics with approximation of continuum solvent), to investigate the sensitivity of the popular molecular mechanics Poisson-Boltzmann surface area (MMPBSA) methodology. Using the bromodomain-containing protein 4 (BRD4) system bound to a diverse set of ligands as our target, we show that robust rankings can be produced only through combining ensemble sampling with multiple trajectories and enhanced solvation via an explicit ligand hydration shell.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Estimating Watershed Subsurface Permeability From Stream Discharge Data using Deep Neural Networks, Frontiers in Earth Science: Dataset

This data package contains watershed modeling inputs and outputs as well as deep neural networks training and testing results used in "Estimating Watershed Subsurface Permeability From Stream Discharge Data using Deep Neural Networks" (Cromwell et al., 2021). We train various deep neural network models with different architectures to predict subsurface permeability from stream discharge hydrograph at the watershed outlet. The training data are obtained from ensemble simulations of hydrographs corresponding to an permeability ensemble using a fully-distributed, integrated surface-subsurface hydrologic model. The trained model is then applied to estimate the permeability of the real watershed using its observed hydrograph at the outlet. Our study demonstrates that the permeabilities of the soil and geologic facies that make significant contributions to the outlet discharge can be more accurately estimated from the discharge data. Their estimations are also more robust with observation errors. Compared to the traditional ensemble smoother method, DNNs show stronger performance in capturing the nonlinear relationship between permeability and stream hydrograph to accurately estimate permeability. Our study sheds new light on the value of the emerging deep learning methods in assisting integrated watershed modeling by improving parameter estimation, which will eventually reduce the uncertainty in predictive watershed models. For detailed information regarding watershed model description and DNNs setup, please refer to Cromwell et al., 2021. The deep_learning.zip file contains the inputs and outputs for the different deep neural networks. The watershed_model.zip file contains the inputs and outputs for watershed simulation using ATS. The figures.zip file contains raw figures and their corresponding scripts. For a more detailed description, please see the README.md file within each compressed file.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

A multi-dimensional parametric study of variability in multi-phase flow dynamics during geologic CO 2 sequestration accelerated with machine learning

Successful geologic CO 2 storage projects depend on numerical simulations to predict reservoir performance during site selection, injection verification, and post-injection monitoring phases of the project. These numerical simulations solve non-linear sets of coupled partial differential equations, while accounting for multi-phase fluid dynamics on the basis of constitutive equations that are embedded into the solution scheme. As a consequence, individual simulations often require tens to hundreds of hours to complete on high-performance computing clusters. Moreover, laboratory experiments reveal that parametric functions for capillary pressure and relative permeability exhibit substantial variability, even within the same rock type. This combination of computational expense and wide-ranging parametric variability means that there remains substantial uncertainty in the behavior of multi-phase CO 2 -water systems, particularly in the context of feedbacks between relative permeability and capillary pressure. To bridge this knowledge gap, here we develop a novel workflow that utilizes physics-based numerical simulation to train an artificial neural network (ANN) emulator for interrogating the multivariate parameter space that governs both capillary pressure and relative permeability. With this approach, the ANN is trained to emulate both fluid pressure distribution and CO 2 saturation, which are then interrogated quantitatively to generate parametric response surface mappings with high-fidelity resolution. Results from this study initially show that capillary entry pressure is the dominant control on both CO 2 plume geometry and fluid pressure propagation when considering the combined effects of capillary pressure and relative permeability, particularly when phase interference is low and residual CO 2 saturation is high. Moreover, the ANN emulator provides tremendous computational speed-up by computing 2691 individual simulations in several minutes; whereas, the same simulation ensemble would have required ~3 years of simulation time using only physics-based simulation methods (25,000 times speed up).

58 GEOSCIENCES↗
DOE OSTI2016

Quantifying model-structure- and parameter-driven uncertainties in spring wheat phenology prediction with Bayesian analysis

Recent international efforts have brought renewed emphasis on the comparison of different agricultural systems models. Thus far, analysis of model-ensemble simulated results has not clearly differentiated between ensemble prediction uncertainties due to model structural differences per se and those due to parameter value uncertainties. Additionally, despite increasing use of Bayesian parameter estimation approaches with field-scale crop models, inadequate attention has been given to the full posterior distributions for estimated parameters. The objectives of this study were to quantify the impact of parameter value uncertainty on prediction uncertainty for modeling spring wheat phenology using Bayesian analysis and to assess the relative contributions of model-structure-driven and parameter-value-driven uncertainty to overall prediction uncertainty. This study used a random walk Metropolis algorithm to estimate parameters for 30 spring wheat genotypes using nine phenology models based on multi-location trial data for days to heading and days to maturity. Across all cases, parameter-driven uncertainty accounted for between 19 and 52% of predictive uncertainty, while model-structure-driven uncertainty accounted for between 12 and 64%. Here, this study demonstrated the importance of quantifying both model-structure- and parameter-value-driven uncertainty when assessing overall prediction uncertainty in modeling spring wheat phenology. More generally, Bayesian parameter estimation provided a useful framework for quantifying and analyzing sources of prediction uncertainty.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2021

Estimating Watershed Subsurface Permeability From Stream Discharge Data Using Deep Neural Networks

Subsurface permeability is a key parameter in watershed models that controls the contribution from the subsurface flow to stream flows. Since the permeability is difficult and expensive to measure directly at the spatial extent and resolution required by fully distributed watershed models, estimation through inverse modeling has had a long history in subsurface hydrology. The wide availability of stream surface flow data, compared to groundwater monitoring data, provides a new data source to infer soil and geologic properties using integrated surface and subsurface hydrologic models. As most of the existing methods have shown difficulty in dealing with highly nonlinear inverse problems, we explore the use of deep neural networks for inversion owing to their successes in mapping complex, highly nonlinear relationships. We train various deep neural network (DNN) models with different architectures to predict subsurface permeability from stream discharge hydrograph at the watershed outlet. The training data are obtained from ensemble simulations of hydrographs corresponding to an permeability ensemble using a fully-distributed, integrated surface-subsurface hydrologic model. The trained model is then applied to estimate the permeability of the real watershed using its observed hydrograph at the outlet. Our study demonstrates that the permeabilities of the soil and geologic facies that make significant contributions to the outlet discharge can be more accurately estimated from the discharge data. Their estimations are also more robust with observation errors. Compared to the traditional ensemble smoother method, DNNs show stronger performance in capturing the nonlinear relationship between permeability and stream hydrograph to accurately estimate permeability. Our study sheds new light on the value of the emerging deep learning methods in assisting integrated watershed modeling by improving parameter estimation, which will eventually reduce the uncertainty in predictive watershed models.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2019

MPI jobs within MPI jobs: A practical way of enabling task-level fault-tolerance in HPC workflows

While the use of workflows for HPC is growing, MPI interoperability remains a challenge for workflow management systems. The MPI standard and/or its implementations provide a number of ways to build multiple-programs-multiple-data (MPMD) applications. These methods present limitations related to fault tolerance, and are not easy to use. In this paper, we advocate for a novel MPI_Comm_launch function acting as the parallel counterpart of a system(3) call. MPI_Comm_launch allows a child MPI application to be launched inside the resources originally held by processes of a parent MPI application. Two important aspects of MPI_Comm_launch is that it pauses the calling process, and runs the child processes on the parent’s CPU cores, but in an isolated manner with respect to memory. This function makes it easier to build MPMD applications with well-decoupled subtasks. We show how this feature can provide better flexibility and better fault tolerance in ensemble simulations and HPC workflows. Here, we report results showing 2x throughput improvement for application workflows with faults, and scaling results for challenging workloads up to 256 nodes.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2014

High temperature phonon dispersion in graphene using classical molecular dynamics

Phonon dispersion and phonon density of states of graphene are calculated using classical molecular dynamics simulations. In this method, the dynamical matrix is constructed based on linear response theory by computing the displacement of atoms during the simulations. The computed phonon dispersions show excellent agreement with experiments. The simulations are done in both NVT and NPT ensembles at 300 K and found that the LO/TO modes are getting hardened at the Γ point. The NPT ensemble simulations capture the anharmonicity of the crystal accurately and the hardening of LO/TO modes is more pronounced. We also found that at 300 K the C-C bond length reduces below the equilibrium value and the ZA bending mode frequency becomes imaginary close to Γ along K-Γ direction, which indicates instability of the flat 2D graphene sheets.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

FATES size- and age-dependent mortality simulation outputs, 2019

This dataset contains outputs from the Functionally Assembled Terrestrial Ecosystem Simulator (FATES) and accompanies the paper “Needham, J.F., Chambers, J., Fisher, R., Knox, R., and Koven, C. D., Forest responses to simulated elevated CO2 under alternate hypotheses of size- and age-dependent mortality, 2020, Global Change Biology”. Data are unprocessed FATES outputs from size- and age-dependent mortality simulations which were run to test the effect of different mechanisms of mortality on forest response to elevated CO2 (eCO2). Specifically, this data package contains single plant functional type (PFT) simulations in which mortality is either a constant background rate, size-dependent or age-dependent. In each case, a simulation with constant woody NPP is compared to a simulation in which woody NPP increases by 25% to simulate the growth response of forests to eCO2. Ensemble simulations with size- and age-dependent mortality and two PFTs test the impact of different demographic rates on coexistence and the forest response to eCO2. Finally, the dataset includes simulations testing the sensitivity of results to allometry and to the recruitment scheme.

54 ENVIRONMENTAL SCIENCES↗