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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 343 records · Page 19
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Initial Land Use/Cover Distribution Substantially Affects Global Carbon and Local Temperature Projections in the Integrated Earth System Model

Initial land cover distribution varies among Earth system models, an uncertainty in initial conditions that can substantially affect carbon and climate projections. We use the integrated Earth System Model to show that a 3.9 M km2 difference in 2005 global forest area (9–14% of total forest area) generates uncertainties in initial atmospheric CO2 concentration, terrestrial carbon, and local temperature that propagate through a future simulation following the Representative Concentration Pathway 4.5. By 2095, the initial 6 ppmv uncertainty range increases to 9 ppmv and the initial 26 PgC uncertainty range in terrestrial carbon increases to 33 PgC. The initial uncertainty range in annual average local temperature of -0.74 to 0.96 °C persists throughout the future simulation, with a seasonal maximum in Dec-Jan-Feb. These results highlight the importance of accurately characterizing historical land use and land cover to reduce overall initial condition uncertainty.

Di Vittorio, Alan↗
DOE OSTI2022

The sensitivity of the Fitch wind farm parameterization to a three-dimensional planetary boundary layer scheme

Abstract. Wind plant wake impacts can be estimated with a number of simulation methodologies, each with its own fidelity and sensitivity to model inputs. In turbine-free mesoscale simulations, hub-height wind speeds often significantly vary with the choice of a planetary boundary layer (PBL) scheme. However, the sensitivity of wind plant wakes to a PBL scheme has not been explored because, as of the Weather Research and Forecasting model v4.3.3, wake parameterizations were only compatible with one PBL scheme. We couple the Fitch wind farm parameterization with the new NCAR 3DPBL scheme and compare the resulting wakes to those simulated with a widely used PBL scheme. We simulate a wind plant in pseudo-steady states under idealized stable, neutral, and unstable conditions with matching hub-height wind speeds using two PBL schemes: MYNN and the NCAR 3DPBL. For these idealized scenarios, average hub-height wind speed losses within the plant differ between PBL schemes by between −0.20 and 0.22 m s−1, and correspondingly, capacity factors range between 39.5 %–53.8 %. These simulations suggest that PBL schemes represent a meaningful source of modeled wind resource uncertainty; therefore, we recommend incorporating PBL variability into future wind plant planning sensitivity studies as well as wind forecasting studies.

17 WIND ENERGY↗
DOE OSTI2025

Black Hole Supernovae, Their Equation of State Dependence, and Ejecta Composition

Abstract Recent literature on core-collapse supernovae suggests that a black hole (BH) can form within ∼1 s of shock revival, while still culminating in a successful supernova. We refer to these as BH supernovae, as they are distinct from other BH formation channels in both timescale and impact on the explosion. We simulate these events self-consistently from core collapse until 20–50 days after collapse using three axisymmetric models of a 60 M ⊙ zero-age main-sequence progenitor star and investigate how the composition of the ejecta is impacted by the BH formation. We employ Skyrme-type equations of state (EOSs) and vary the uncertain nucleonic effective mass, which affects the pressure inside the proto–neutron star through the thermal part of the EOS. This results in different BH formation times and explosion energies at BH formation, yielding final explosion energies between 0.06 and 0.72 × 10 51 erg with 21.8–23.3 M ⊙ of ejecta, of which 0–0.018 M ⊙ is 56 Ni. Compared to expectations from 1D simulations, we find more nuanced EOS dependences of the explosion dynamics, the mass of the BH remnant, and the elemental composition of the ejecta. We investigate why the explosions survive despite the massive overburden and link the shape of the diagnostic energy curve and character of the ejecta evolution to the progenitor structure.

Eggenberger Andersen, Oliver (ORCID:00000002966079↗
DOE OSTI2024

Iodide oxidation by ozone at the surface of aqueous microdroplets

The kinetics of iodide oxidation by ozone are studied in single microdroplets to explore chemical reactivity at the air–water interface. Molecular simulations and kinetic modeling are employed to understand the underlying multiphase mechanism.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Sequential Bayesian Experimental Design for Calibration of Expensive Simulation Models

Simulation models of critical systems often have parameters that need to be calibrated using observed data. For expensive simulation models, calibration is done using an emulator of the simulation model built on simulation output at different parameter settings. Using intelligent and adaptive selection of parameters to build the emulator can drastically improve the efficiency of the calibration process. The article proposes a sequential framework with a novel criterion for parameter selection that targets learning the posterior density of the parameters. The emergent behavior from this criterion is that exploration happens by selecting parameters in uncertain posterior regions while simultaneously exploitation happens by selecting parameters in regions of high posterior density. Furthermore, the advantages of the proposed method are illustrated using several simulation experiments and a nuclear physics reaction model.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Measurement of the mean number of muons with energies above 500 GeV in air showers detected with the IceCube Neutrino Observatory

We present a measurement of the mean number of muons with energies larger than 500 GeV in near-vertical extensive air showers initiated by cosmic rays with primary energies between 2.5 and 100 PeV. The measurement is based on events detected in coincidence between the surface and in-ice detectors of the IceCube Neutrino Observatory. Air showers are recorded on the surface by IceTop, while a bundle of high-energy muons (TeV muons) from the shower can subsequently produce a tracklike event in the IceCube in-ice array. Results are obtained assuming the hadronic interaction models Sibyll 2.1, QGSJet-II.04, and EPOS-LHC. The measured number of TeV muons is found to be in agreement with predictions from air-shower simulations. The results have also been compared to a measurement of low-energy muons by IceTop, indicating an inconsistency between the predictions for low- and high-energy muons in simulations based on the EPOS-LHC model.

Abbasi, R. [Loyola University Chicago]↗
DOE OSTI2021

Impact of dry intrusion events on the composition and mixing state of particles during the winter Aerosol and Cloud Experiment in the Eastern North Atlantic (ACE-ENA)

Abstract. Long-range transport of continental emissions has a far-reaching influence over remote regions, resulting in substantial change in the size, morphology, and composition of the local aerosol population and cloud condensation nuclei (CCN) budget. Here, we investigate the physicochemical properties of atmospheric particles collected on board a research aircraft flown over the Azores during the winter 2018 Aerosol and Cloud Experiment in the Eastern North Atlantic (ACE-ENA) campaign. Particles were collected within the marine boundary layer (MBL) and free troposphere (FT) after long-range atmospheric transport episodes facilitated by dry intrusion (DI) events. Chemical and physical properties of individual particles were investigated using complementary capabilities of computer-controlled scanning electron microscopy and X-ray spectromicroscopy to probe particle external and internal mixing state characteristics. Furthermore, real-time measurements of aerosol size distribution, cloud condensation nuclei (CCN) concentration, and back-trajectory calculations were utilized to help bring into context the findings from offline spectromicroscopy analysis. While carbonaceous particles were found to be the dominant particle type in the region, changes in the percent contribution of organics across the particle population (i.e., external mixing) shifted from 68 % to 43 % in the MBL and from 92 % to 46 % in FT samples during DI events. This change in carbonaceous contribution is counterbalanced by the increase in inorganics from 32 % to 57 % in the MBL and 8 % to 55 % in FT. The quantification of the organic volume fraction (OVF) of individual particles derived from X-ray spectromicroscopy, which relates to the multi-component internal composition of individual particles, showed a factor of 2.06 ± 0.16 and 1.11 ± 0.04 increase in the MBL and FT, respectively, among DI samples. We show that supplying particle OVF into the κ-Köhler equation can be used as a good approximation of field-measured in situ CCN concentrations. We also report changes in the κ values in the MBL from κMBL, non-DI=0.48 to κMBL, DI=0.41, while changes in the FT result in κFT, non-DI=0.36 to κFT, DI=0.33, which is consistent with enhancements in OVF followed by the DI episodes. Our observations suggest that entrainment of particles from long-range continental sources alters the mixing state population and CCN properties of aerosol in the region. The work presented here provides field observation data that can inform atmospheric models that simulate sources and particle composition in the eastern North Atlantic.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

A Twenty-Year Analysis of Winds in California for Offshore Wind Energy Production Using WRF v4.1.2

Offshore wind resource characterization in the United States relies heavily on simulated winds from numerical weather prediction (NWP) models, given the lack of hub-height observations offshore. One such NWP data set used extensively by U.S. stakeholders is the Wind Integration National Dataset (WIND) Toolkit, a 7-year time-series data set produced in 2013 by the National Renewable Energy Laboratory. In this study, we present an update to that data set for offshore California that leverages recent advancements in NWP modeling capabilities and extends the period of record to a full 20 years. The data set predicts a significantly larger wind resource (0.25–1.75 m s-1 stronger), including in three Call Areas that the Bureau of Ocean Energy Management is considering for commercial activity. We conduct a set of yearlong simulations to study factors that contribute to this increase in the modeled wind resource. The largest impact arises from a change in the planetary boundary layer parameterization from the Yonsei University scheme to the Mellor-Yamada-Nakanishi-Niino scheme and their diverging wind profiles under stable stratification. Additionally, we conduct a refined wind resource assessment at the three Call Areas, characterizing distributions of wind speed, shear, veer, stability, frequency of wind droughts, and power production. We find that, depending on the attribute, the new data set can show substantial disagreement with the WIND Toolkit, thereby driving important changes in predicted power.

49 EE - Wind and Water Power Program - Wind (EE-4W↗
DOE OSTI2026

Comparison of DeePMD, MTP, GAP, ACE and MACE Machine‐Learned Potentials for Radiation‐Damage Simulations: A User Perspective

Accurate and efficient interatomic potentials are essential for molecular dynamics (MD) simulations of radiation damage, gas diffusion, and phase stability in complex ceramics such as LiAlO 2 , especially under extreme conditions relevant to tritium production. Here, we evaluate the performance of six machine-learned interatomic potentials (MLIPs), moment tensor potential (MTP), Gaussian approximation potential, deep potential (DeePMD), atomic cluster expansion (ACE), message-passing ACE (multilayer atomic cluster expansion (MACE) pretrained) and MACE (trained from-scratch), all trained on the same density functional theory dataset with inclusion of tritium. The MLIPs are benchmarked against traditional Buckingham and ReaxFF potentials in terms of energy accuracy, density predictions, thermal equilibration behavior, threshold displacement energy (E d ), tritium diffusivity, and computational cost. Among the models, MTP shows the best overall balance between efficiency and accuracy, with low force and energy errors and realistic E d values for Li and Al. The ACE and MACE (pretrained and trained from scratch) models exhibit high E d (>200 eV) and unphysical pair interactions. DeePMD underestimates Ed due to overly repulsive behavior even at equilibrium distances. All models over-estimate tritium diffusion but the pretrained MACE model behaves well during tritium-diffusion simulations up to 500 K, maintaining diffusivities in the physically consistent 10 −11 m 2 /s range. Finally, we quantify the computational cost of each potential in large-scale atomic/molecular massively parallel simulator, finding that only MTP is more efficient than traditional empirical potentials, while others are significantly more expensive. These findings explain the trade-offs between accuracy and computational cost in MLIP development and provide essential guidance for use in high-throughput radiation damage and gas diffusion simulations in nuclear ceramics.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

The Energy Exascale Earth System Model Simulations With High Vertical Resolution in the Lower Troposphere

Abstract General circulation models (GCMs) are typically run with coarse vertical resolution. For example, the Energy Exascale Earth System Model (E3SM) has a vertical resolution of about 200 m in the boundary layer, which is far too coarse to resolve sharp gradients often found in the thermodynamic fields capping subtropical marine stratocumulus. In this article, we present a series of multiyear atmosphere only simulations of E3SM version 1 where we progressively increase the vertical resolution in the lower troposphere to scales approaching those often used in large eddy simulation (LES). We report marginal impacts in regards to the simulation of boundary layer clouds when vertical resolution is moderately increased, yet find significant positive impacts when the vertical resolution approaches that typically used in LES (∼10 m). In these experiments, there is a marked change in the simulated turbulence and thermodynamics which leads to more abundant marine stratocumulus. However, these simulations are burdened with excessive computational cost. They are also subject to degradations in overall climate metrics due to time step sensitivities and because some processes and parameterizations are sensitive to changes in the vertical resolution.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

HERO WEC V1.0 - WEC-Sim Detailed Simulation Runs and Summary Data

Data sets from simulation runs include 144 wave cases that were run based on the WEC-Sim model (https://mhkdr.openei.org/submissions/483). The 144 wave cases represent waves with the following wave height and wave period ranges: - Significant Wave Height: 0.25 - 4.0m in 0.25m increments - Wave Period: 5 - 13 sec in 1 sec increments Each run was simulated using a Pierson-Moskowitz irregular wave spectrum with a 200 second ramp time and a total simulation time of 2,200 seconds. Summary data set includes a spreadsheet and image files with matrices that are associated with data from simulation runs. All matrices cover the same significant wave height and wave periods from the sim runs, in the same increments. The following matrices are included: - Mechanical Power Input: Absorbed power calculated using linear input velocity at PTO (power take-off) multiplied by winch tension. - Mechanical Power Output: The hydraulic power calculated at the pump output prior to the pressure relief valve dump. - Feed Pressure: Average pressure at RO (reverse osmosis) input prior to pre-filters - RO Power Input: The hydraulic power calculated at the RO system inlet, accounts for flow loss due to pressure relief valve - Water Production: Average clean water flow at RO output

16 TIDAL AND WAVE POWER↗
DOE OSTI2026

Root Dynamics Mitigate Warm and Dry Biases over the Central United States

The central United States frequently exhibits warm and dry biases in simulations of summertime conditions, a persistent feature that remains unresolved. While previous studies linked these biases to misrepresented surface energy exchanges, the role of belowground processes remains poorly understood. Here, we demonstrate that inadequate representation of root water uptake in land surface models contributes to this bias. Using both offline Noah-MP and coupled WRF-Noah-MP simulations with static and dynamic root water uptake schemes, we show that the inclusion of dynamic root processes reduces 2-m air temperature biases and enhances precipitation, primarily by increasing the rain rate of convective systems. Offline and coupled simulations further reveal that the cooling effects and precipitation increases are amplified through positive land-atmosphere feedback, active only in the coupled model. These findings highlight an important role of root in modulating land-atmosphere interactions and underscore the need to refine root-zone processes to improve regional atmospheric simulations.

Yang, Zhao (ORCID:0000000288027130)↗
DOE OSTI2022

Calcium silicate hydrate colloid at different humidities: Microstructure, deformation mechanism, and mechanical properties

Calcium silicate hydrate (C-S-H) is the main hydration product of Portland cement, while fundamental questions persist regarding its colloidal structure and water content. In this work, we developed a full atomistic C-S-H colloid model and investigated the physical and mechanical properties at different gel water concentrations. Water confined in nanometer gel pores degrades the mechanical properties of C-S-H because of its hydrolysis effect. A “ductile to brittle” transition was observed in the C-S-H colloid model with increasing gel water contents, evolving from transgranular failure to intergranular fracture. The gel water confined in nanometer-sized pores displays glassy characteristics, and it acts as a lubricant and facilitates structure distortions during the deformation. We elucidated the topology effect of the hydrogen bond network on the evolution of the viscoelasticity of C-S-H at different humidities. In conclusion, this work sheds light on the role of water in C-S-H colloids from nanostructure perspectives.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Thermodynamic modeling of the Nb-Ni system with uncertainty quantification using PyCalphad and ESPEI

Here, the Nb–Ni system is remodeled with uncertainty quantification (UQ) using software tools of PyCalphad and ESPEI (the Extensible, Self-optimizing Phase Equilibria Infrastructure) with the presently implemented capability of modeling site fraction based on Wyckoff positions. The five- and three-sublattice models are used to model the topologically close pack (TCP) μ-Nb 7 Ni 6 and δ-NbNi 3 phases according to their Wyckoff positions. The inputs for CALPHAD-based thermodynamic modeling include the thermochemical data as a function of temperature predicted by first-principles and phonon calculations based on density functional theory (DFT), ab initio molecular dynamics (AIMD) simulations, together with phase equilibrium and site fraction data in the literature. In addition to phase diagram and thermodynamic properties, the CALPHAD-based predictions of site fractions of Nb in μ-Nb 7 Ni 6 agree well with experimental data. Furthermore, the UQ estimation using the Markov Chain Monte Carlo (MCMC) method as implemented in ESPEI is applied to study the uncertainty of site fraction in μ-Nb 7 Ni 6 and enthalpy of mixing (ΔH mix ) in liquid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

The Influence of Aqueous Dispersivity on Transport of Radiological Material at LANL MDA G - 20450

Aqueous dispersivity is a phenomenon by which a solute moving in groundwater mixes with water that does not contain the solute and becomes diluted. Solutes take paths of varying lengths through pore networks or experience slower velocities due to interactions with pore walls. Aqueous dispersivity leads to breakthrough curves with earlier arrival than expected in purely advective systems and persistent 'tails,' or late-arriving, dilute concentrations of the solute. Dispersivity can be longitudinal (in the direction of flow) or transverse (orthogonal to flow). LANL has disposed of radioactive material at Material Disposal Area (MDA) G since the late 1950's. Most of the disposed materials at MDA G are low-level waste (LLW), but other types of radioactive wastes are disposed or stored at the site. For example, there is a collection of remote-handled transuranic waste (RH-TRU) waste in 33 shafts, which were intended to be stored retrievably. Aqueous-phase radionuclides included in models of contaminant transport at MDA G are subject to dispersive processes in porous media of the vadose zone and saturated zone. To model dispersivity at MDA G probabilistically, we created site-specific distributions of aqueous dispersivity. First, we performed a comprehensive review of peer-reviewed publications, reports from other performance assessments of MDA G, and documentation from sites that were considered similar based on expert opinion, such as Yucca Mountain. Data were included from a wide range of sources, so that distributions developed based on the data reflect the current state of knowledge in properties of the subsurface environment. Data were grouped based on value type (e.g., determined via experiment or used in a different model), rock type, zone type (saturated or unsaturated), and site, and were weighted in the distributions according to their relevance to the site and zone type. We combined Monte Carlo simulation and bootstrapping techniques to produce approximate distributions of mean aqueous dispersivity. Distributions of dispersivity for saturated and unsaturated zone transport are differentiated by data weight and the length scales over which transport occurs. We find that underestimating or disregarding transverse dispersivity may lead to overstating simulated well capture in the saturated zone at MDA G. Neglecting transverse dispersivity is a common assumption due in part to use of one-dimensional transport models that do not consider solute spreading orthogonal to flow. Also, we find that variability in longitudinal dispersivity is associated with substantial travel time alterations in the MDA G unsaturated zone and in simulated contaminant breakthrough times at a downstream observation plane in the MDA G saturated zone. Finally, at large scales (>1000 m), a linear trend between the dispersivity coefficient and length over which transport occurs may overestimate the dispersivity coefficient. Future modeling work with application to solute spreading could include interacting advective and diffusive zones in the highly fractured basalt below MDA G. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2024

Numerical modelling of impact seismic sources using the stress glut theory

SUMMARY Meteorite impacts have proved to be a significant source of seismic signal on the Moon, and have now been recorded on Mars by InSight seismometers. Understanding how impacts produce seismic signal is key to the interpretation of this unique data, and to improve their identification in continuous seismic records. Here, we use the seismic Representation Theorem, and particularly the stress glut theory, to model the seismic motion resulting from impact cratering. The source is described by equivalent forces, some resulting from the impactor momentum transfer, and others from the stress glut, which represents the mechanical effect of plasticity and non linear processes in the source region. We condense these equivalent forces into a point-source with a time-varying single force and nine-component moment tensor. This analytical representation bridges the gap between the complex dynamics of crater formation, and the linear point-source representation classically used in seismology. Using the multiphysics modelling software HOSS, we develop a method to compute the stress glut of an impact, and the associated point-source from hypervelocity impact simulations. For a vertical and an oblique impact at 1000 m s−1, we show that the moment tensor presents a significant deviatoric component. Hence, the source is not an ideal isotropic explosion contrary to previous assumptions, and draws closer to a double couple for the oblique impact. The contribution of the point force to the seismic signal appears negligible. We verify this model by comparing two signals: (1) HOSS is coupled to SPECFEM3D to propagate the near-source signal elastically to remote seismic stations; (2) the point-source model derived from the stress-glut theory is used to generate displacements at the same distance. The comparison shows that the point-source model is accurately simulating the low-frequency impact seismic waveform, and its seismic moment is in trend with Lunar and Martian impact data. High-frequencies discrepancies exist, which are partly related to finite-source effects, but might be further explained by the difference in mathematical framework between classical seismology and HOSS’ numerical modelling.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Investigation of Isobaric Mixing as a Mechanism for Boundary‐Layer Cloud Formation

This study investigates the potential role of isobaric mixing in the formation of marine boundary layer clouds. Cloud formation theory emphasizes uplift and adiabatic cooling, but recent observations support the existence of small clouds forming at various altitudes, even below the lifting condensation level. Isobaric mixing of air with different thermodynamic properties can generate localized supersaturation. A Gaussian mixing model is employed to simulate this process, considering the correlation between temperature and water vapor. Cloud droplet size distributions from aircraft measurements show a persistent and prominent mode of small droplets at 9 m, and the size of this mode compares favorably with predictions from the model. The results suggests that isobaric mixing plausibly contributes to the formation of clouds, particularly those observed at multiple altitudes with narrow droplet size distributions. This finding highlights the importance of considering isobaric mixing processes in understanding and modeling cloud formation.

54 ENVIRONMENTAL SCIENCES↗