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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 145 records · Page 8

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DOE OSTI2017

Capturing the two-way hydromechanical coupling effect on fluid-driven fracture in a dual-graph lattice beam model

Fluid-driven fractures of brittle rock is simulated via a dual-graph lattice model. The new discrete hydromechanical model incorporates a two-way coupling mechanism between the discrete element model and the flow network. Through adopting an operator-split algorithm, the coupling model is able to replicate the transient poroelasticity coupling mechanism and the resultant Mandel-Cryer hydromechanical coupling effect in a discrete mechanics framework. As crack propagation, coalescence and branching are all path-dependent and irreversible processes, capturing this transient coupling effect is important for capturing the essence of the fluid-driven fracture in simulations. Injection simulations suggest that the onset and propagation of fractures is highly sensitive to the ratio between the injection rate and the effective permeability. Moreover, we show that in a permeable rock, the borehole breakdown pressure, the pressure at which fractures start to grow from the borehole, depends on both the given ratio between injection rate and permeability and the Biot coefficient.

58 GEOSCIENCES↗

DOE OSTI2017

Influence of multi-species solute transport on modeling of hydrated Portland cement leaching in strong nitrate solutions

The differences between the predictions of Fickian diffusion and Nernst-Planck electro-diffusion based reactive transport models are investigated in the context of an important practical problem – leaching of Portland cement in strong nitrate porewater solutions under saturated conditions. Numerical results are presented for three distinct porewater solutions: deionized water, ammonium nitrate solution, and diluted porewater from a cementitious low-activity nuclear waste form. Solute concentrations predicted by the two transport models show significant differences: as much as a factor of two for ammonium nitrate leaching and as much as a factor of four for waste form leaching; whereas, negligible differences are observed for deionized water leaching. The major conclusion is that Fickian diffusion may be accurate enough for deionized water leaching, but electro-diffusion should be considered in the reactive solute transport modeling of ammonium nitrate decalcification and in the degradation modeling of cementitious materials exposed to nuclear waste form solutions.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2014

Smoothed particle hydrodynamics model for Landau-Lifshitz-Navier-Stokes and advection-diffusion equations

We propose a novel smoothed particle hydrodynamics (SPH) discretization of the fully coupled Landau-Lifshitz-Navier-Stokes (LLNS) and stochastic advection-diffusion equations. The accuracy of the SPH solution of the LLNS equations is demonstrated by comparing the scaling of velocity variance and the self-diffusion coefficient with kinetic temperature and particle mass obtained from the SPH simulations and analytical solutions. The spatial covariance of pressure and velocity fluctuations is found to be in a good agreement with theoretical models. To validate the accuracy of the SPH method for coupled LLNS and advection-diffusion equations, we simulate the interface between two miscible fluids. We study formation of the so-called “giant fluctuations” of the front between light and heavy fluids with and without gravity, where the light fluid lies on the top of the heavy fluid. We find that the power spectra of the simulated concentration field are in good agreement with the experiments and analytical solutions. In the absence of gravity, the power spectra decay as the power −4 of the wavenumber—except for small wavenumbers that diverge from this power law behavior due to the effect of finite domain size. Gravity suppresses the fluctuations, resulting in much weaker dependence of the power spectra on the wavenumber. Finally, the model is used to study the effect of thermal fluctuation on the Rayleigh-Taylor instability, an unstable dynamics of the front between a heavy fluid overlaying a light fluid. The front dynamics is shown to agree well with the analytical solutions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2016

Quantifying the impact of material-model error on macroscale quantities-of-interest using multiscale a posteriori error-estimation techniques

An a posteriori error-estimation framework is introduced to quantify and reduce modeling errors resulting from approximating complex mesoscale material behavior with a simpler macroscale model. Such errors may be prevalent when modeling welds and additively manufactured structures, where spatial variations and material textures may be present in the microstructure. We consider a case where a <100> fiber texture develops in the longitudinal scanning direction of a weld. Transversely isotropic elastic properties are obtained through homogenization of a microstructural model with this texture and are considered the reference weld properties within the error-estimation framework. Conversely, isotropic elastic properties are considered approximate weld properties since they contain no representation of texture. Errors introduced by using isotropic material properties to represent a weld are assessed through a quantified error bound in the elastic regime. Lastly, an adaptive error reduction scheme is used to determine the optimal spatial variation of the isotropic weld properties to reduce the error bound.

36 MATERIALS SCIENCE↗

DOE OSTI2016

Evaluation of Simulated Marine Aerosol Production Using the WaveWatchIII Prognostic Wave Model Coupled to the Community Atmosphere Model within the Community Earth System Model

Primary marine aerosol (PMA) is emitted into the atmosphere via breaking wind waves on the ocean surface. Most parameterizations of PMA emissions use 10-meter wind speed as a proxy for wave action. This investigation coupled the 3 rd generation prognostic WAVEWATCH-III wind-wave model within a coupled Earth system model (ESM) to drive PMA production using wave energy dissipation rate – analogous to whitecapping – in place of 10-meter wind speed. The wind speed parameterization did not capture basin-scale variability in relations between wind and wave fields. Overall, the wave parameterization did not improve comparison between simulated versus measured AOD or Na + , thus highlighting large remaining uncertainties in model physics. Results confirm the efficacy of prognostic wind-wave models for air-sea exchange studies coupled with laboratory- and field-based characterizations of the primary physical drivers of PMA production. No discernible correlations were evident between simulated PMA fields and observed chlorophyll or sea surface temperature.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS1984

Inversion of vegetation canopy reflectance models for estimating agronomic variables. III - Estimation using only canopy reflectance data as illustrated by the suits model. IV - Total inversion of the SAIL model

The possibility of estimating agronomic and spectral parameters for a vegetation canopy from the canopy reflectance (CR) data in the infrared region is investigated for a set of solar/view directions. It is shown that such an estimation is possible, in principle, for the Suits (1972) model for a homogeneous canopy. The technique is then applied to a more complex model, the SAIL (scattering by arbitrarily inclined leaves) model which explicitly includes the leaf angle distribution in the computation of the canopy reflectance. It is concluded that, given the expected accuracy of CR measurements and the accuracy of the SAIL model in representing CR in the infrared region, the agronomic parameters, leaf area index, and leaf angle distribution can be estimated fairly accurately using ancillary data on spectral parameters.

Goel, N. S.↗

NASA NTRS1984

An Eulerian transport/transformation/removal model for SO2 and sulfate. I - Model development. II - Model calculation of SO(x) transport in the eastern United States

A three-dimensional, time dependent Eulerian atmospheric SO2 and sulfate transport/transformation/removal model is described and applied to the eastern U.S. The model was developed in anticipation of increased input to the atmospheric sulfur content by coal-burning power plants in the near future and is intended as an aid in identifying sources of SO2. The Eulerian transport model incorporates functions for chemical transformations, dry deposition, spatial topographical variations, spatial and temporal variations of mixing layer heights, the wind field, eddy diffusivities, deposition velocities, and temperature and water concentration profiles. Attention is also given to the SO2 photochemical oxidation mechanism and rates. Results from a 72-hr simulation of SO(x) transport over the eastern U.S., using actual 1974 meteorological data, illustrate the model's capability to depict interactions between emissions, transport, chemistry and removal. Concentration distributions are demonstrated to have significant spatial and temporal variations.

Carmichael, G. R.↗

NASA NTRS1985

A systems analysis of the erythropoietic responses to weightlessness. Volume 2: Description of the model of erythropoiesis regulation. Part A: Model for regulation of erythropoiesis. Part B: Detailed description of the model for regulation of erythropoiesis

A mathematical model of the erythropoiesis on total red blood cell mass is presented. The loss of red cell mass has been a consistent finding during space flight. Computer simulation of this phenomenon required a model that could account for oxygen transport, red cell production, and red cell destruction. The elements incorporated into the feedback regulation loop of the model are based on the accepted concept that erythrocyte production is governed by the balance between oxygen supply and demand in the body. The mechanisms and pathways of the control circuit include oxygenation of hemoglobin and oxygenation of tissues by blood transport and diffusional processes. Other features of the model include a variable oxygen-hemoglobin affinity, and time delays which represent time for erythropoietin (erythrocyte-stimulating hormone) distribution in plasma, and time for maturation of the erythrocytes in bone marrow.

Leonard, J. I.↗

NASA NTRS1991

Improved large perturbation propulsion models for control system design (1988-1989) and large perturbation models of high velocity propulsion systems (1989-1990) and reduced order propulsion models for control system design (1990-1991)

Methods for modeling high speed propulsion systems will be discussed. Included in this category are internal flow propulsion systems without rotating machinery, such as inlets, ramjets, and scramjets. Among the modeling topics discussed are modeling of linear isentropic flow, heat exchange, gasdynamics, lumped parameter systems, and infinite dimensional systems. Furthermore, a generalized overview of modeling high speed propulsion systems is presented in this collection of papers.

Hartley, Tom T.↗

DOE OSTI2015

Model performance in spatiotemporal patterns of precipitation: New methods for identifying value added by a regional climate model: Value added by a regional climate model

Regional climate models (RCMs) are a standard tool for downscaling climate forecasts to finer spatial scales. The evaluation of RCMs against observational data is an important step in building confidence in the use of RCMs for future prediction. In addition to model performance in climatological means and marginal distributions, a model’s ability to capture spatio-temporal relationships is important. This study develops two approaches: (1) spatial correlation/variogram for a range of spatial lags, with total monthly precipitation and non-seasonal precipitation components used to assess the spatial variations of precipitation; and (2) spatio-temporal correlation for a wide range of distances, directions, and time lags, with daily precipitation occurrence used to detect the dynamic features of precipitation. These measures of spatial and spatio-temporal dependence are applied to a high-resolution RCM run and to the National Center for Environmental Prediction (NCEP)-U.S. Department of Energy (DOE) AMIP II reanalysis data (NCEP-R2), which provides initial and lateral boundary conditions for the RCM. The RCM performs better than NCEP-R2 in capturing both the spatial variations of total and non-seasonal precipitation components and the spatio-temporal correlations of daily precipitation occurrences, which are related to dynamic behaviors of precipitating systems. The improvements are apparent not just at resolutions finer than that of NCEP-R2, but also when the RCM and observational data are aggregated to the resolution of NCEP-R2.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2024

Comparing net zero pathways across the Atlantic A model inter-comparison exercise between the Energy Modeling Forum 37 and the European Climate and Energy Modeling Forum

Europe and North America account for 32 % of current carbon emissions. Due to distinct legacy systems, energy infrastructure, socioeconomic development, and energy resource endowment, both regions have different policy and technological pathways to reach net zero by the mid-century. Against this background, our paper examines the results from the net zero emission scenarios for Europe and North America that emerged from the collaboration of the European and American Energy Modeling Forums. Here, in our analysis, we perform an inter-comparison of various integrated assessments and bottom-up energy system models. A clear qualitative consensus emerges on five main points. First, Europe and the United States reach net zero targets with electrification, demand-side reductions, and carbon capture and sequestration technologies. Second, the use of carbon capture and sequestration is more predominant in the United States due to a steeper decarbonization schedule. Third, the buildings sector is the easiest to electrify in both regions. Fourth, the industrial sector is the hardest to electrify in the United States and transportation in Europe. Fifth, in both regions, the transition in the energy mix is driven by the substitution of coal and natural gas with solar and wind, but to a different extent.

100 % renewables↗

DOE OSTI2015

A multiscale modeling framework model (superparameterized CAM5) with a higher‐order turbulence closure: Model description and low‐cloud simulations

Abstract In this study, a higher‐order turbulence closure scheme, called Cloud Layers Unified By Binormals (CLUBB), is implemented into a Multiscale Modeling Framework (MMF) model to improve low‐cloud simulations. The performance of CLUBB in MMF simulations with two different microphysics configurations (one‐moment cloud microphysics without aerosol treatment and two‐moment cloud microphysics coupled with aerosol treatment) is evaluated against observations and further compared with results from the Community Atmosphere Model, Version 5 (CAM5) with conventional cloud parameterizations. CLUBB is found to improve low‐cloud simulations in the MMF, and the improvement is particularly evident in the stratocumulus‐to‐cumulus transition regions. Compared to the single‐moment cloud microphysics, CLUBB with two‐moment microphysics produces clouds that are closer to the coast and agrees better with observations. In the stratocumulus‐to‐cumulus transition regions, CLUBB with two‐moment cloud microphysics produces short‐wave cloud forcing in better agreement with observations, while CLUBB with single‐moment cloud microphysics overestimates short‐wave cloud forcing. CLUBB is further found to produce quantitatively similar improvements in the MMF and CAM5, with slightly better performance in the MMF simulations (e.g., MMF with CLUBB generally produces low clouds that are closer to the coast than CAM5 with CLUBB). Improved low‐cloud simulations in MMF make it an even more attractive tool for studying aerosol‐cloud‐precipitation interactions.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2014

Formic Acid Decomposition on Au catalysts: DFT, Microkinetic Modeling, and Reaction Kinetics Experiments

A combined theoretical and experimental approach is presented that uses a comprehensive mean-field microkinetic model, reaction kinetics experiments, and scanning transmission electron microscopy imaging to unravel the reaction mechanism and provide insights into the nature of active sites for formic acid (HCOOH) decomposition on Au/SiC catalysts. All input parameters for the microkinetic model are derived from periodic, self-consistent, generalized gradient approximation (GGA-PW91) density functional theory calculations on the Au(111), Au(100), and Au(211) surfaces and are subsequently adjusted to describe the experimental HCOOH decomposition rate and selectivity data. It is shown that the HCOOH decomposition follows the formate (HCOO) mediated path, with 100% selectivity toward the dehydrogenation products (CO21H2) under all reaction conditions. An analysis of the kinetic parameters suggests that an Au surface in which the coordination number of surface Au atoms is 4 may provide a better model for the active site of HCOOH decomposition on these specific supported Au catalysts.

active sites↗

DOE OSTI2015

Multiscale model of metal alloy oxidation at grain boundaries

High temperature intergranular oxidation and corrosion of metal alloys is one of the primary causes of materials degradation in nuclear systems. In order to gain insights into grain boundary oxidation processes, a mesoscale metal alloy oxidation model is established by combining quantum Density Functional Theory (DFT) and mesoscopic Poisson-Nernst-Planck/classical DFT with predictions focused on Ni alloyed with either Cr or Al. Analysis of species and fluxes at steady-state conditions indicates that the oxidation process involves vacancy-mediated transport of Ni and the minor alloying element to the oxidation front and the formation of stable metal oxides. The simulations further demonstrate that the mechanism of oxidation for Ni-5Cr and Ni-4Al is qualitatively different. Intergranular oxidation of Ni-5Cr involves the selective oxidation of the minor element and not matrix Ni, due to slower diffusion of Ni relative to Cr in the alloy and due to the significantly smaller energy gain upon the formation of nickel oxide compared to that of Cr{sub 2}O{sub 3}. This essentially one-component oxidation process results in continuous oxide formation and a monotonic Cr vacancy distribution ahead of the oxidation front, peaking at alloy/oxide interface. In contrast, Ni and Al are both oxidized in Ni-4Al forming a mixed spinel NiAl{sub 2}O{sub 4}. Different diffusivities of Ni and Al give rise to a complex elemental distribution in the vicinity of the oxidation front. Slower diffusing Ni accumulates in the oxide and metal within 3 nm of the interface, while Al penetrates deeper into the oxide phase. Ni and Al are both depleted from the region 3–10 nm ahead of the oxidation front creating voids. The oxide microstructure is also different. Cr{sub 2}O{sub 3} has a plate-like structure with 1.2–1.7 nm wide pores running along the grain boundary, while NiAl{sub 2}O{sub 4} has 1.5 nm wide pores in the direction parallel to the grain boundary and 0.6 nm pores in the perpendicular direction providing an additional pathway for oxygen diffusion through the oxide. The proposed theoretical methodology provides a framework for modeling metal alloy oxidation processes from first principles and on the experimentally relevant length scales.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2016

The pion: an enigma within the Standard Model

Quantum chromodynamics (QCDs) is the strongly interacting part of the Standard Model. It is supposed to describe all of nuclear physics; and yet, almost 50 years after the discovery of gluons and quarks, we are only just beginning to understand how QCD builds the basic bricks for nuclei: neutrons and protons, and the pions that bind them together. QCD is characterised by two emergent phenomena: confinement and dynamical chiral symmetry breaking (DCSB). They have far-reaching consequences, expressed with great force in the character of the pion; and pion properties, in turn, suggest that confinement and DCSB are intimately connected. Indeed, since the pion is both a Nambu–Goldstone boson and a quark–antiquark bound-state, it holds a unique position in nature and, consequently, developing an understanding of its properties is critical to revealing some very basic features of the Standard Model. We describe experimental progress toward meeting this challenge that has been made using electromagnetic probes, highlighting both dramatic improvements in the precision of charged-pion form factor data that have been achieved in the past decade and new results on the neutral-pion transition form factor, both of which challenge existing notions of pion structure. We also provide a theoretical context for these empirical advances, which begins with an explanation of how DCSB works to guarantee that the pion is un-naturally light; but also, nevertheless, ensures that the pion is the best object to study in order to reveal the mechanisms that generate nearly all the mass of hadrons. In canvassing advances in these areas, our discussion unifies many aspects of pion structure and interactions, connecting the charged-pion elastic form factor, the neutral-pion transition form factor and the pion's leading-twist parton distribution amplitude. It also sketches novel ways in which experimental and theoretical studies of the charged-kaon electromagnetic form factor can provide significant contributions. Importantly, it appears that recent predictions for the large-Q 2 behaviour of the charged-pion form factor can be tested by experiments planned at the upgraded 12 GeV Jefferson Laboratory. Those experiments will extend precise charged-pion form factor data up to momentum transfers that it now appears may be large enough to serve in validating factorisation theorems in QCD. If so, they may expose the transition between the non-perturbative and perturbative domains and thereby reach a goal that has driven hadro-particle physics for around 35 years.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2015

Low reheating temperatures in monomial and binomial inflationary models

We investigate the allowed range of reheating temperature values in light of the Planck 2015 results and the recent joint analysis of Cosmic Microwave Background (CMB) data from the BICEP2/Keck Array and Planck experiments, using monomial and binomial inflationary potentials. While the well studied ϕ{sup 2} inflationary potential is no longer favored by current CMB data, as well as ϕ{sup p} with p>2, a ϕ{sup 1} potential and canonical reheating (w{sub re}=0) provide a good fit to the CMB measurements. In this last case, we find that the Planck 2015 68% confidence limit upper bound on the spectral index, n{sub s}, implies an upper bound on the reheating temperature of T{sub re}≲6×10{sup 10} GeV, and excludes instantaneous reheating. The low reheating temperatures allowed by this model open the possibility that dark matter could be produced during the reheating period instead of when the Universe is radiation dominated, which could lead to very different predictions for the relic density and momentum distribution of WIMPs, sterile neutrinos, and axions. We also study binomial inflationary potentials and show the effects of a small departure from a ϕ{sup 1} potential. We find that as a subdominant ϕ{sup 2} term in the potential increases, first instantaneous reheating becomes allowed, and then the lowest possible reheating temperature of T{sub re}=4 MeV is excluded by the Planck 2015 68% confidence limit.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2017

Conversion and Validation of Distribution System Model from a QSTS-Based Tool to a Real-Time Dynamic Phasor Simulator

A software process is developed to convert distribution network models from a quasi-static time-series tool (OpenDSS) to a real-time dynamic phasor simulator (ePHASORSIM). The description of this process in this paper would be helpful for researchers who intend to perform similar conversions. The converter could be utilized directly by users of real-time simulators who intend to perform software-in-the-loop or hardware-in-the-loop tests on large distribution test feeders for a range of use cases, including testing functions of advanced distribution management systems against a simulated distribution system. In the future, the developers intend to release the conversion tool as open source to enable use by others.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2018

Determining Series Resistance for Equivalent Circuit Models of a PV Module

Literature describes various methods for determining a series resistance for a photovoltaic device from measured IV curves. We investigate use of these techniques to estimate the series resistance parameter for a single diode equivalent circuit model. With simulated IV curves we demonstrate that the series resistance values obtained by these techniques differ systematically from the known series resistance parameter values used to generate the curves, indicating that these methods are not suitable for determining the series resistance parameter for the single diode model equation. Furthermore, we present an alternative method to determine the series resistance parameter jointly with the other parameters for the single diode model equation, and demonstrate the accuracy and reliability of this technique in the presence of measurement errors.

42 ENGINEERING↗