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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 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
NASA NTRS2015

Multimodel Ensembles of Wheat Growth: More Models are Better than One

Crop models of crop growth are increasingly used to quantify the impact of global changes due to climate or crop management. Therefore, accuracy of simulation results is a major concern. Studies with ensembles of crop models can give valuable information about model accuracy and uncertainty, but such studies are difficult to organize and have only recently begun. We report on the largest ensemble study to date, of 27 wheat models tested in four contrasting locations for their accuracy in simulating multiple crop growth and yield variables. The relative error averaged over models was 24-38% for the different end-of-season variables including grain yield (GY) and grain protein concentration (GPC). There was little relation between error of a model for GY or GPC and error for in-season variables. Thus, most models did not arrive at accurate simulations of GY and GPC by accurately simulating preceding growth dynamics. Ensemble simulations, taking either the mean (e-mean) or median (e-median) of simulated values, gave better estimates than any individual model when all variables were considered. Compared to individual models, e-median ranked first in simulating measured GY and third in GPC. The error of e-mean and e-median declined with an increasing number of ensemble members, with little decrease beyond 10 models. We conclude that multimodel ensembles can be used to create new estimators with improved accuracy and consistency in simulating growth dynamics. We argue that these results are applicable to other crop species, and hypothesize that they apply more generally to ecological system models.

wheat↗
NASA NTRS2015

Multimodel Ensembles of Wheat Growth: Many Models are Better than One

Crop models of crop growth are increasingly used to quantify the impact of global changes due to climate or crop management. Therefore, accuracy of simulation results is a major concern. Studies with ensembles of crop model scan give valuable information about model accuracy and uncertainty, but such studies are difficult to organize and have only recently begun. We report on the largest ensemble study to date, of 27 wheat models tested in four contrasting locations for their accuracy in simulating multiple crop growth and yield variables. The relative error averaged over models was 2438 for the different end-of-season variables including grain yield (GY) and grain protein concentration (GPC). There was little relation between error of a model for GY or GPC and error for in-season variables. Thus, most models did not arrive at accurate simulations of GY and GPC by accurately simulating preceding growth dynamics. Ensemble simulations, taking either the mean (e-mean) or median (e-median) of simulated values, gave better estimates than any individual model when all variables were considered. Compared to individual models, e-median ranked first in simulating measured GY and third in GPC. The error of e-mean and e-median declined with an increasing number of ensemble members, with little decrease beyond 10 models. We conclude that multimodel ensembles can be used to create new estimators with improved accuracy and consistency in simulating growth dynamics. We argue that these results are applicable to other crop species, and hypothesize that they apply more generally to ecological system models.

model intercomparison↗
DOE OSTI2022

The WRF-Solar Ensemble Prediction System: Development, Test, and Validation

Providing reliable probabilistic solar radiation information is needed to improve management of the uncertainty and variability of solar generation. Thus, guidance on how to develop skillful and accurate ensemble forecasts is essential and it will ultimately contribute to integration of high amounts of solar energy on the grid. A team from the National Renewable Energy Laboratory and the National Center for Atmospheric Research had been collaborating to develop the WRF-Solar ensemble prediction system (WRF-Solar EPS) in the past three years to produce probabilistic solar irradiance forecasts and better predict solar energy by quantifying forecast uncertainty. The WRF-Solar EPS basically generates ensemble members for solar irradiance based on stochastic perturbations to provide intraday and day-ahead probabilistic forecasts. This study will present main research steps in developing the WRF-Solar EPS including: (a) tangent linear analysis for identifying key input variables of six WRF-Solar modules significantly related to predicting of cloud and solar irradiance, (b) combining stochastic perturbation technique with the WRF-Solar model, and (c) ensemble calibration method to decrease error and uncertainty of ensemble-based solar forecasts. The capability of WRF-Solar EPS is now updated to the most recent version of standard WRF model. This presentation will summarize comprehensive results from the evaluation of forecasts against the National Solar Radiation Data Base as well as ground-measured observations. Moreover, we will introduce the user's guide for WRF-Solar EPS (e.g., parameters to configure stochastic perturbations) and future extension of this research.

day-ahead forecast↗
DOE OSTI2022

An ensemble data assimilation modeling system for operational outdoor microalgae growth forecasting

Microalgae have received increasing attention as a potential feedstock for biofuel or biobased products. Forecasting the microalgae growth is beneficial for managers in planning pond operations and harvesting decisions. This study proposed a biomass forecasting system comprised of the Huesemann Algae Biomass Growth Model (BGM), the Modular Aquatic Simulation System in Two Dimensions (MASS2), ensemble data assimilation (DA), and numerical weather prediction Global Ensemble Forecast System (GEFS) ensemble meteorological forecasts. The novelty of this study is to seek the use of ensemble DA to improve both BGM and MASS2 model initial conditions with the assimilation of biomass and water temperature measurements and consequently improve short-term biomass forecasting skills. This study introduces the theory behind the proposed integrated biomass forecasting system, with an application undertaken in pseudo-real-time in three outdoor ponds cultured with Chlorella sorokiniana in Delhi, California, United States. Results from all three case studies demonstrate that the biomass forecasting system improved the short-term (i.e., 7-day) biomass forecasting skills by about 60% on average, comparing to forecasts without using the ensemble DA method. Given the satisfactory performances achieved in this study, it is probable that the integrated BGM-MASS2-DA forecasting system can be used operationally to inform managers in making pond operation and harvesting planning decisions.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2019

Multi-region Modeling of Daily Global Solar Radiation with Artificial Intelligence Ensemble

Solar radiation data are crucial for the design and evaluation of solar energy systems, climatic studies, water resources management, estimating crop productivity, etc. As so, for locations where direct measurements are not available, reliable models may be developed to estimate solar radiation from more readily available data. In this study, two artificial intelligence (AI)-based models including artificial neural network and adaptive neuro-fuzzy inference systems, three temperature-based empirical models including Meza–Varas, Hargreaves–Samani, and Chen, and a conventional multi-linear regression (MLR) model were employed for multi-region daily global solar radiation estimation for Iraq. To ensure appropriate selection of input variables, sensitivity analysis was conducted to determine the dominant parameters. Finally, two ensemble approaches, neural average ensemble and simple average ensemble, were applied to improve the performance of the single models. For this purpose, daily meteorological data of maximum temperature (T{sub max}), minimum temperature (T{sub min}), mean temperature (T{sub mean}), relative humidity (R{sub H}), and wind speed (U{sub 2}) were obtained from January 2006 to December 2016 from four major cities in Iraq representing, north, west, south, and east regions. The results revealed that temperatures (T{sub max}, T{sub mean}, T{sub min}) and relative humidity are the dominant parameters. While temperature-based empirical models and MLR model could be employed to achieve reliable results, AI-based models are superior in performance to other models. Also promising improvement in daily global solar radiation modeling could be achieved by model ensemble. The results of this study affirmed that the provided ensemble approaches can increase the performance of single models up to 19.19%, 7.59%, and 16.81% in training, validation, and testing steps, respectively.

58 GEOSCIENCES↗
DOE OSTI2018

Adaptive ensemble simulations of biomolecules

Recent advances in both theory and computational power have created opportunities to simulate biomolecular processes more efficiently using adaptive ensemble simulations. Ensemble simulations are now widely used to compute a number of individual simulation trajectories and analyze statistics across them. Adaptive ensemble simulations offer a further level of sophistication and flexibility by enabling highlevel algorithms to control simulations-based on intermediate results. We review some of the adaptive ensemble algorithms and software infrastructure currently in use and outline where the complexities of implementing adaptive simulation have limited algorithmic innovation to date. In conclusion, we describe an adaptive ensemble API to overcome some of these barriers and more flexibly and simply express adaptive simulation algorithms to help realize the power of this type of simulation.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Resolving Dynamics in the Ensemble: Finding Paths through Intermediate States and Disordered Protein Structures

Proteins have been found to inhabit a diverse set of three-dimensional structures. The dynamics that govern protein interconversion between structures happen over a wide range of time scales-picoseconds to seconds. Our understanding of protein functions and dynamics is largely reliant upon our ability to elucidate physically populated structures. From an experimental structural characterization perspective, we are often limited to measuring the ensemble-averaged structure both in the steady-state and time-resolved regimes. Generating kinetic models and understanding protein structure–function relationships require atomistic knowledge of the populated states in the ensemble. Here, we present ensemble refinement methodologies that integrate time-resolved experimental signals with molecular dynamics models. We first discuss integration of experimental structural restraints to molecular models in disordered protein systems that adhere to the principle of maximum entropy for creating a complete set of ensemble structures. We then propose strategies to find kinetic pathways between the refined structures, using time-resolved inputs to guide molecular dynamics trajectories and the use of inference to generate tailored stimuli to prepare a desired ensemble of protein states.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Spring Onset Predictability in the North American Multimodel Ensemble

Abstract The predictability of spring onset is assessed using an index of its interannual variability (the “extended spring index” or SI‐x) and output from the North American Multimodel Ensemble reforecast experiment. The input data to compute SI‐x were treated with a daily joint bias correction approach, and the SI‐x outputs computed from the North American Multimodel Ensemble were postprocessed using an ensemble model output statistic approach—nonhomogeneous Gaussian regression. This ensemble model output statistic approach was used to quantify the effects of training period length and ensemble size on forecast skill. The lead time for predicting the timing of spring onset is found to be from 10 to 60 days, with the higher end of this range located along a narrow band between 35°N to 45°N in the eastern United States. Using continuous rank probability scores and skill score (SS) thresholds, this study demonstrates that ranges of positive predictability of SI‐x fall into two categories: 10–40 and 40–60 days. Using higher skill thresholds (SS equal to 0.1 and 0.2), predictability is confined to a lower range with values around 10–30 days. The postprocessing work using joint bias correction improves the predictive skill for SI‐x relative to the untreated input data set. Using nonhomogeneous Gaussian regression, a positive change in the SS is noted in regions where the skill with joint bias correction shows evidence of improvement. These findings suggest that the start of spring might be predictable on intraseasonal time horizons, which in turn could be useful for farmers, growers, and stakeholders making decisions on these time scales.

Carrillo, Carlos M.↗
DOE OSTI2021

Sub-Cloud Turbulence Explains Cloud-Base Updrafts for Shallow Cumulus Ensembles: First Observational Evidence

Sub-cloud turbulent kinetic energy has been used to parameterize the cloud-base updraft velocity (w b ) in cumulus parameterizations. The validity of this idea has never been proved in observations. Instead, it was challenged by recent Doppler Lidar observations showing a poor correlation between the two. We argue that the low correlation is likely caused by the difficulty of a fixed-point Lidar to measure ensemble properties of cumulus fields. Taking advantage of the stationarity and ergodicity of early afternoon convection, we developed a Lidar sampling methodology to measure w b of a shallow cumulus (ShCu) ensemble (not a single ShCu). By analyzing 128 ShCu ensembles over the Southern Great Plains, we show that the ensemble properties of sub-cloud turbulence explain nearly half of the variability in ensemble-mean wb, demonstrating the ability of sub-cloud turbulence to dictate w b . Lastly, the derived empirical formulas will be useful for developing cumulus parameterizations and satellite inference of w b .

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Large Ensemble Exploration of Global Energy Transitions Under National Emissions Pledges

Global climate goals require a transition to a deeply decarbonized energy system. Meeting the objectives of the Paris Agreement through countries' nationally determined contributions and long-term strategies represents a complex problem with consequences across multiple systems shrouded by deep uncertainty. Robust, large-ensemble methods and analyses mapping a wide range of possible future states of the world are needed to help policymakers design effective strategies to meet emissions reduction goals. This study contributes a scenario discovery analysis applied to a large ensemble of 5,760 model realizations generated using the Global Change Analysis Model. Eleven energy-related uncertainties are systematically varied, representing national mitigation pledges, institutional factors, and techno-economic parameters, among others. The resulting ensemble maps how uncertainties impact common energy system metrics used to characterize national and global pathways toward deep decarbonization. Results show globally consistent but regionally variable energy transitions as measured by multiple metrics, including electricity costs and stranded assets. Larger economies and developing regions experience more severe economic outcomes across a broad sampling of uncertainty. The scale of CO 2 removal globally determines how much the energy system can continue to emit, but the relative role of different CO 2 removal options in meeting decarbonization goals varies across regions. Previous studies characterizing uncertainty have typically focused on a few scenarios, and other large-ensemble work has not (to our knowledge) combined this framework with national emissions pledges or institutional factors. Our results underscore the value of large-ensemble scenario discovery for decision support as countries begin to design strategies to meet their goals.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2025

Nanoscale wetting controls reactive Pd ensembles in synthesis of dilute PdAu alloy catalysts

The performance of bimetallic dilute alloy catalysts is largely determined by the size of minority metal ensembles on the nanoparticle surface. By analyzing the synthesis of catalysts comprising Pd 8 Au 92 nanoparticles supported on silica using surface-sensitive techniques, we report that whether Pd overgrowth occurs before or after Au nanoparticle deposition onto the support controls the surface Pd ensemble size and abundance. These differences in Pd ensembles influence catalytic reactivity in H 2 –D 2 isotope exchange and benzaldehyde hydrogenation, which, in correlation with theoretical calculations, is used to elucidate the active site(s) in each reaction. To clarify how the synthetic sequence controls the formation of Pd ensembles, we combine numerical wetting calculations and molecular dynamics simulations (with a machine-learned force field) to visualize Pd deposition and migration on the nanoparticle surface, respectively. Our results suggest that the nanoparticle–support interface restricts nanoparticle accessibility to Pd deposition, which consequently controls the Pd ensemble size, illustrating the critical role of nanoscale wetting phenomena during bimetallic catalyst preparation.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Ensemble of Thermostatically Controlled Loads: Statistical Physics Approach

Thermostatically controlled loads, e.g., air conditioners and heaters, are by far the most widespread consumers of electricity. Normally the devices are calibrated to provide the so-called bang-bang control – changing from on to off, and vice versa, depending on temperature. We considered aggregation of a large group of similar devices into a statistical ensemble, where the devices operate following the same dynamics, subject to stochastic perturbations and randomized, Poisson on/off switching policy. Using theoretical and computational tools of statistical physics, we analyzed how the ensemble relaxes to a stationary distribution and established a relationship between the relaxation and the statistics of the probability flux associated with devices’ cycling in the mixed (discrete, switch on/off, and continuous temperature) phase space. This allowed us to derive the spectrum of the non-equilibrium (detailed balance broken) statistical system and uncover how switching policy affects oscillatory trends and the speed of the relaxation. Relaxation of the ensemble is of practical interest because it describes how the ensemble recovers from significant perturbations, e.g., forced temporary switching off aimed at utilizing the flexibility of the ensemble to provide “demand response” services to change consumption temporarily to balance a larger power grid. We discuss how the statistical analysis can guide further development of the emerging demand response technology.

Science & Technology - Other Topics↗
DOE OSTI2019

Power of Ensemble Diversity and Randomization for Energy Aggregation

Abstract We study an ensemble of diverse (inhomogeneous) thermostatically controlled loads aggregated to provide the demand response (DR) services in a district-level energy system. Each load in the ensemble is assumed to be equipped with a random number generator switching heating/cooling on or off with a Poisson rate, r , when the load leaves the comfort zone. Ensemble diversity is modeled through inhomogeneity/disorder in the deterministic dynamics of loads. Approached from the standpoint of statistical physics, the ensemble represents a non-equilibrium system driven away from its natural steady state by the DR. The ability of the ensemble to recover by mixing faster to the steady state after its DR’s use is advantageous. The trade-off between the level of the aggregator’s control, commanding the devices to lower the rate r , and the phase-space-oscillatory deterministic dynamics is analyzed. Then, we study the effect of the load diversity, investigating four different disorder probability distributions (DPDs) ranging from the case of the Gaussian DPD to the case of the uniform with finite support DPD. We show that stronger regularity of the DPD results in faster mixing, which is similar to the Landau damping in plasma physics. Our theoretical analysis is supported by extensive numerical validation.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2014

Excitations and benchmark ensemble density functional theory for two electrons

A new method for extracting ensemble Kohn-Sham potentials from accurate excited state densities is applied to a variety of two-electron systems, exploring the behavior of exact ensemble density functional theory. The issue of separating the Hartree energy and the choice of degenerate eigenstates is explored. A new approximation, spin eigenstate Hartree-exchange, is derived. Exact conditions that are proven include the signs of the correlation energy components and the asymptotic behavior of the potential for small weights of the excited states. Many energy components are given as a function of the weights for two electrons in a one-dimensional flat box, in a box with a large barrier to create charge transfer excitations, in a three-dimensional harmonic well (Hooke's atom), and for the He atom singlet-triplet ensemble, singlet-triplet-singlet ensemble, and triplet bi-ensemble.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Effects of ensembles, ligand, and strain on adsorbate binding to alloy surfaces

Alloying elements with strong and weak adsorption properties can produce a catalyst with optimally tuned adsorbate binding. A full understanding of this alloying effect, however, is not well-established. Here, we use density functional theory to study the ensemble, ligand, and strain effects of close-packed surfaces alloyed by transition metals with a combination of strong and weak adsorption of H and O. Specifically, we consider PdAu, RhAu, and PtAu bimetallics as ordered and randomly alloyed (111) surfaces, as well as randomly alloyed 140-atom clusters. In these alloys, Au is the weak-binding component and Pd, Rh, and Pt are characteristic strong-binding metals. In order to separate the different effects of alloying on binding, we calculate the tunability of H- and O-binding energies as a function of lattice constant (strain effect), number of alloy-substituted sublayers (ligand effect), and randomly alloyed geometries (ensemble effect). We find that on these alloyed surfaces, the ensemble effect more significantly tunes the adsorbate binding as compared to the ligand and strain effects, with the binding energies predominantly determined by the local adsorption environment provided by the specific triatomic ensemble on the (111) surface. However, we also find that tuning of adsorbate binding from the ligand and strain effects cannot be neglected in a quantitative description. Extending our studies to other bimetallics (PdAg, RhAg, PtAg, PdCu, RhCu, and PtCu), we find similar conclusions that the tunability of adsorbate binding on random alloys is predominately described by the ensemble effect.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Finite temperature auxiliary field quantum Monte Carlo in the canonical ensemble

Finite temperature auxiliary field-based quantum Monte Carlo methods, including determinant quantum Monte Carlo and Auxiliary Field Quantum Monte Carlo (AFQMC), have historically assumed pivotal roles in the investigation of the finite temperature phase diagrams of a wide variety of multidimensional lattice models and materials. Despite their utility, however, these techniques are typically formulated in the grand canonical ensemble, which makes them difficult to apply to condensates such as superfluids and difficult to benchmark against alternative methods that are formulated in the canonical ensemble. Working in the grand canonical ensemble is furthermore accompanied by the increased overhead associated with having to determine the chemical potentials that produce desired fillings. Given this backdrop, in this work, we present a new recursive approach for performing AFQMC simulations in the canonical ensemble that does not require knowledge of chemical potentials. To derive this approach, we exploit the convenient fact that AFQMC solves the many-body problem by decoupling many-body propagators into integrals over one-body problems to which non-interacting theories can be applied. We benchmark the accuracy of our technique on illustrative Bose and Fermi–Hubbard models and demonstrate that it can converge more quickly to the ground state than grand canonical AFQMC simulations. We believe that our novel use of HS-transformed operators to implement algorithms originally derived for non-interacting systems will motivate the development of a variety of other methods and anticipate that our technique will enable direct performance comparisons against other many-body approaches formulated in the canonical ensemble.

Shen, Tong (ORCID:0000000206292468)↗
DOE OSTI2022

Nanoscale solid-state nuclear quadrupole resonance spectroscopy using depth-optimized nitrogen-vacancy ensembles in diamond

Nuclear magnetic resonance (NMR) and nuclear quadrupole resonance (NQR) spectroscopy of bulk quantum materials have provided insight into phenomena, such as quantum phase criticality, magnetism, and superconductivity. With the emergence of nanoscale 2D materials with magnetic phenomena, inductively detected NMR and NQR spectroscopy are not sensitive enough to detect the smaller number of spins in nanomaterials. The nitrogen-vacancy (NV) center in diamond has shown promise in bringing the analytic power of NMR and NQR spectroscopy to the nanoscale. However, due to depth-dependent formation efficiency of the defect centers, noise from surface spins, band bending effects, and the depth dependence of the nuclear magnetic field, there is ambiguity regarding the ideal NV depth for surface NMR of statistically polarized spins. In this work, we prepared a range of shallow NV ensemble layer depths and determined the ideal NV depth by performing NMR spectroscopy on statistically polarized 19 F in Fomblin oil on the diamond surface. We found that the measurement time needed to achieve a signal-to-noise ratio of 3 using XY8-N noise spectroscopy has a minimum at an NV ensemble depth of 5.5 ± 1.5 nm for ensembles activated from 100 ppm nitrogen concentration. To demonstrate the sensing capabilities of NV ensembles, we perform NQR spectroscopy on the 11 B of hexagonal boron nitride flakes. We compare our best diamond to previous work with a single NV and find that this ensemble provides a shorter measurement time with excitation diameters as small as 4 μm. Furthermore, this analysis provides ideal conditions for further experiments involving NMR/NQR spectroscopy of 2D materials with magnetic properties.

2D materials↗
DOE OSTI2011

Analog of the electromagnetically-induced-transparency effect for two nanomechanical or micromechanical resonators coupled to a spin ensemble

We study a hybrid nanomechanical system coupled to a spin ensemble as a quantum simulator to favor a quantum interference effect, electromagnetically induced transparency (EIT). This system consists of two nanomechanical resonators (NAMRs), each of which is coupled to a nuclear spin ensemble, and can be regarded as a crucial element in the quantum network of NAMR arrays coupled to spin ensembles. Here, the nuclear spin ensembles behave as a long-lived transducer to store and transfer the NAMRs' quantum information. This system shows the analog of the EIT effect under the driving of a probe microwave field. The double EIT phenomenon emerges in the large-N (the number of nuclei) limit within the low excitation approximation, because the interactions between the spin ensemble and the two NAMRs are reduced to the coupling of three harmonic oscillators. Furthermore, the group velocity is reduced in the two absorption windows.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗