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At least 955 records · Page 53

Direct simulation of a turbulent oscillating boundary layer

The turbulent boundary layer driven by a freestream velocity that varies sinusoidally in time around a zero mean is considered. The flow has a rich behavior including strong pressure gradients, inflection points, and reversal. A theory for the velocity and stress profiles at high Reynolds number is formulated. Well-resolved direct Navier-Stokes simulations are conducted over a narrow range of Reynolds numbers, and the results are compared with the theoretical predictions. The flow is also computed over a wide range of Reynolds numbers using a new algebraic turbulence model; the results are compared with the direct simulations and the theory.

Spalart, Philippe R.↗

Direct simulation of a turbulent oscillating boundary layer

The turbulent boundary layer driven by a freestream velocity that varies sinusoidally in time around a zero mean is considered. The flow has a rich behavior including strong pressure gradients, inflection points, and reversal. A theory for the velocity and stress profiles at high Reynolds number is formulated. Well-resolved direct Navier-Stokes simulations are conducted over a narrow range of Reynolds numbers, and the results are compared with the theoretical predictions. The flow is also computed over a wide range of Reynolds numbers using a new algebraic turbulence model; the results are compared with the direct simulations and the theory.

Spalart, Philippe R.↗

A deep potential model with long-range electrostatic interactions

Machine learning models for the potential energy of multi-atomic systems, such as the deep potential (DP) model, make molecular simulations with the accuracy of quantum mechanical density functional theory possible at a cost only moderately higher than that of empirical force fields. However, the majority of these models lack explicit long-range interactions and fail to describe properties that derive from the Coulombic tail of the forces. To overcome this limitation, we extend the DP model by approximating the long-range electrostatic interaction between ions (nuclei + core electrons) and valence electrons with that of distributions of spherical Gaussian charges located at ionic and electronic sites. The latter are rigorously defined in terms of the centers of the maximally localized Wannier distributions, whose dependence on the local atomic environment is modeled accurately by a deep neural network. In the DP long-range (DPLR) model, the electrostatic energy of the Gaussian charge system is added to short-range interactions that are represented as in the standard DP model. The resulting potential energy surface is smooth and possesses analytical forces and virial. Missing effects in the standard DP scheme are recovered, improving on accuracy and predictive power. By including long-range electrostatics, DPLR correctly extrapolates to large systems the potential energy surface learned from quantum mechanical calculations on smaller systems. We illustrate the approach with three examples: the potential energy profile of the water dimer, the free energy of interaction of a water molecule with a liquid water slab, and the phonon dispersion curves of the NaCl crystal.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Sensitivity analysis for characterizing the impact of HNGD model on the prediction of hydrogen redistribution in Zircaloy cladding using BISON code

Hydrogen in zirconium cladding is able to precipitate into zirconium hydrides which impacts cladding integrity. The Hydride Nucleation-Growth-Dissolution (HNGD) model in the BISON code accounts for the precipitation and dissolution kinetics of hydride in Zircaloy material. This paper presents global sensitivity analyses of the HNGD model aiming to enhance our understanding of the hydride precipitation phenomena by quantifying the variance that key parameters have on the prediction of hydrogen behavior under various environmental conditions. Here, model predictions are compared to experimental data obtained under two different conditions: 1) with uniformly precharged specimens subjected to a linear thermal gradient, and 2) specimens precharged with a cathodically applied hydride rim at one end of the sample and subjected to an asymmetric thermal gradient. The Sobol sensitivity analysis identifies the key parameters in the HNGD model for both types of specimens. For linear temperature cases, the heat of transport dominates the accuracy of predictions when no precipitation occurs at the cold end, while Terminal Solid Solubility for Dissolution (TSSD) is the most important parameter when precipitation occurs. A large variation in the predicted hydrogen concentration profiles is found in the range of high TSSD due to the occurrence of precipitation. For asymmetric temperature cases, the solubility coefficient gives the largest impact on the predicted hydrogen distribution, as it determines the amount of solute hydrogen dissolved from the initially applied hydride rim. A large discrepancy in hydrogen distribution between simulations and experiments exists with the asymmetric specimens because BISON simulations fail to predict the precipitation of hydride at the cooler end. Comparative studies using former and updated models verifies the significant impact of the hydride growth mechanism on predicted hydrogen concentration profiles. In particular, when hydride initially exists, changes in TSSD generate a large variation in the predicted amount of precipitation by hydride growth, giving large uncertainty in predicting the hydrogen distribution over the sample length. The outputs characterize the significant impact of the hydride growth mechanism in the HNGD model on predicting hydrogen behavior, and improve the understanding of the precipitation of hydride in Zircaloy cladding within a range of expected environmental conditions. The analyses indicate work is still needed to improve the hydride solvus models in the BISON code to accurately predict experimentally observed hydride concentrations and distributions.

36 MATERIALS SCIENCE↗

Improved Prediction of Losses with Large Eddy Simulation in a Low-Pressure Turbine

There is a need to improve predictions of losses resulting from large eddy simulations (LES) of low-pressure turbines (LPT) in gas turbines. This may be done by assessing the accuracy of predictions against validation data and understanding the source of any inaccuracies. LES is a promising approach for capturing the laminar/turbulent transition process in a LPT. In previous studies, the authors utilized LES to model the flow field over a Variable Speed Power Turbine (VSPT) blade and successfully captured characteristic features of separation/reattachment and transition on the suction side at both the cruise (positive incidence) and take-off conditions (negative incidence) and as well, simulated the effect of freestream turbulence (FST) on those phenomena. The predicted pressure loading profiles agreed well with the experimental data for both a high and a low FST case at a Reynolds number of Reex=220,000. In this paper, we present wake profiles resulting from computations for a range of FST values. Although the predicted wake profiles for the lowest FST case (Tu=0.5%) matched the experimental data, at higher FST (Tu=10-15%,) the wake was wider than the experimentally measured wake and for both cases were displaced laterally when compared to the experimental measurements. In our investigation of the causes of the said discrepancies we have identified important effects which could strongly influence the predicted wake profile. Predicted losses were improved by assuring the validity of the flow solution. This was done by utilizing spectral analysis to scrutinize the dynamic behavior of the wake and determine solution accuracy resulting from low mesh density and low accuracy of convective modeling.

CFD↗

Predicted performance of a tangential viewing hard x-ray camera for the DIII-D high field side lower hybrid current drive experiment

High field side launch of lower hybrid current drive (LHCD) has improved accessibility and penetration over low field side launch on DIII-D. Simulations predict single pass absorption under a wide range of plasma conditions. Hard x-ray (HXR) measurement of LHCD generated fast electron bremsstrahlung (50–250 keV) will validate wave propagation and absorption. Emissivity profiles are recovered from one-dimensional inversion of HXR brightness to determine LH damping location, fast electron slowing down time, and some indication of the fast electron energy. The camera will be implemented by populating 32 tangential sightlines of the existing Gamma Ray Imager with Kromek SPEARTM Cadmium Zinc Telluride (CZT) detectors sensitive to 10–1000 keV photons with 10 keV energy resolution. Expected count rates allow for <0.5 ms time resolution. Pulses are processed using 50 ns shaping time Cremat CR-200 Gaussian shaping modules and are digitized by 25 MHz D-TACQ ACQ216 digitizers. The performance of the HXR camera is evaluated by comparing predicted fast electron density profiles and inverted synthetic brightnesses obtained from the ray-tracing/Fokker–Planck codes GENRAY/CQL3D. Inversions closely matched predicted fast electron profiles for a range of experimental parameters.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Structure of Weak Shock Waves in a Monatomic Gas

The profiles and thicknesses of normal shock waves in argon at Mach numbers of 1.335, 1.454, 1.576, and 1-713 were determined experimentally by means of a free-molecule probe whose equilibrium temperature is related by kinetic theory to the local flow properties and their gradients. Comparisons were made between the experimental shock profiles and the theoretical profiles calculated from the Navier-Stokes equations, the Grad 13-moment equations, and the Burnett equations. New, very accurate numerical integrations of the Burnett equations were obtained for this purpose with results quite different from those found by Zoller, to whom the solution of this problem is frequently attributed. The experimental shock profiles were predicted with approximately equal success by the Navier-Stokes and Burnett theories, while the 13-moment method was definitely less satisfactory. A surprising feature of the theoretical results is the relatively small difference in predictions between the Navier-Stokes and Burnett theories in the present range of shock strengths and the contrastingly large difference between predictions of Burnett and the 13-moment theories. It is concluded that the Navier-Stokes equations are correct for weak shocks and that within the present shock strength range the Burnett equations make no improvement which merits the trouble of solving them. For shocks of noticeably greater strength, say with a shock Mach number of more than 2.5, it remains fundamentally doubtful that any of these theories can be correct.

Sherman, F. S.↗

Prediction of Potential and Actual Evapotranspiration Fluxes Using Six Meteorological Data-Based Approaches for a Range of Climate and Land Cover Types

Evapotranspiration is the major component of the water cycle, so a correct estimate of this variable is fundamental. The purpose of the present research is to assess the monthly scale accuracy of six meteorological data-based models in the prediction of evapotranspiration (ET) losses by comparing the modelled fluxes with the observed ones from eight sites equipped with eddy covariance stations which differ in terms of vegetation and climate type. Three potential ET methods (Penman-Monteith, Priestley-Taylor, and Blaney-Criddle models) and three actual ET models (the Advection-Aridity, the Granger and Gray, and the Antecedent Precipitation Index method) have been proposed. The findings show that the models performances differ from site to site and they depend on the vegetation and climate characteristics. Indeed, they show a wide range of error values ranging from 0.18 to 2.78. It has been not possible to identify a single model able to outperform the others in each biome, but in general, the Advection-Aridity approach seems to be the most accurate, especially when the model calibration in not carried out. It returns very low error values close to 0.38. When the calibration procedure is performed, the most accurate model is the Granger and Gray approach with minimum error of 0.13 but, at the same time, it is the most impacted by this process, and therefore, in a context of data scarcity, it results the less recommended for ET prediction. The performances of the investigated ET approaches have been furthermore tested in case of lack of measured data of soil heat fluxes and net radiation considering using empirical relationships based on meteorological data to derive these variables. Results show that, the use of empirical formulas to derive ET estimates increases the errors up to 200% with the consequent loss of model accuracy.

net radiation↗

Evaluation of Density-Functional Tight-Binding Methods for Simulation of Protic Molecular Ion Pairs

In this work, we benchmark the accuracy of the density-functional tight-binding (DFTB) method, namely the long-range corrected second-order (LC-DFTB2) and third-order (DFTB3) models, for predicting energetics of imidazolium-based ionic liquid (IL) ion pairs. We compare the DFTB models against popular density functionals such as LC-ωPBE and B3LYP, using ab initio domain-based local pair-natural orbital coupled cluster (DLPNO-CC) energies as reference. Calculations were carried out in the gas phase, as well as in aqueous solution using implicit solvent methods. We find that the LC-DFTB2 model shows excellent performance in the gas phase and agrees well with reference energies in implicit solvent, often outperforming DFTB3 predictions for complexation energetics. Our study identifies a range of opportunities for use of the LC-DFTB method and quantifies its sensitivity to protonation states and the types of chemical interactions between ion pairs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Predicting lake surface water phosphorus dynamics using process-guided machine learning

Phosphorus (P) loading to lakes is degrading the quality and usability of water globally. Accurate predictions of lake P dynamics are needed to understand whole-ecosystem P budgets, as well as the consequences of changing lake P concentrations for water quality. However, complex biophysical processes within lakes, along with limited observational data, challenge our capacity to reproduce short-term lake dynamics needed for water quality predictions, as well as long-term dynamics needed to understand broad scale controls over lake P. Here we use an emerging paradigm in modeling, process-guided machine learning (PGML), to produce a phosphorus budget for Lake Mendota (Wisconsin, USA) and to accurately predict epilimnetic phosphorus over a time range of days to decades. In our implementation of PGML, which we term a Process-Guided Recurrent Neural Network (PGRNN), we combine a process-based model for lake P with a recurrent neural network, and then constrain the predictions with ecological principles. We test independently the process-based model, the recurrent neural network, and the PGRNN to evaluate the overall approach. The process-based model accounted for most of the observed pattern in lake P; however it missed the long-term trend in lake P and had the worst performance in predicting winter and summer P in surface waters. The root mean square error (RMSE) for the process-based model, the recurrent neural network, and the PGRNN was 33.0 μg P L -1 , 22.7 μg P L -1 , and 20.7 μg P L -1 , respectively. All models performed better during summer, with RMSE values for the three models (same order) equal to 14.3 μg P L -1 , 10.9 μg P L -1 , and 10.7 μg P L -1 . Although the PGRNN had only marginally better RMSE during summer, it had lower bias and reproduced long-term decreases in lake P missed by the other two models. For all seasons and all years, the recurrent neural network had better predictions than process alone, with root mean square error (RMSE) of 23.8 μg P L -1 and 28.0 μg P L -1 , respectively. The output of PGRNN indicated that new processes related to water temperature, thermal stratification, and long term changes in external loads are needed to improve the process model. By using ecological knowledge, as well as the information content of complex data, PGML shows promise as a technique for accurate prediction in messy, real-world ecological dynamics, while providing valuable information that can improve our understanding of process.

54 ENVIRONMENTAL SCIENCES↗

Lunar highland rock types: Their implications for impact-induced fractionation

Lunar rocks may be classified into three major groups: (1) coarse-grained igneous rocks, (2) fine-grained igneous rocks, and (3) breccias. Group 1 is interpreted as primitive lunar crustal rocks that display various degrees of crushing and/or annealing. Group 2 is interpreted as volcanic rocks. Group 3 is interpreted as resulting from impacts on the lunar surface and is subdivided on the basis of matrix textures into fragmental breccias, crystalline breccias that have been annealed, and crystalline breccias with igneous matrices. A synthesis of the data concerning lunar highlands polymict breccias compels the prediction that the breccias should have homogeneous matrices from rock to rock within regions of the highlands of limited size where impact mixing has been efficient and extensive. But the returned breccias, even from one landing site, display a wide range in composition. This incompatibility between prediction and observation is a paradox that may be resolved by a process that acts after impact mixing to cause a differentiation of the breccia compositions. Partial melting of the local average crustal composition (as modeled by the average soil composition for each site) and separation of melt and residue in ejecta and/or fall-back blankets are compatible with the reviewed data and may resolve the paradox.

Phinney, W. C.↗

Improved Prediction of Losses with Large Eddy Simulation in a Low-Pressure Turbine

There is a need to improve predictions of losses resulting from large eddy simulations (LES) of low-pressure turbines (LPT) in gas turbines. This may be done by assessing the accuracy of predictions against validation data and understanding the source of any inaccuracies. LES is a promising approach for capturing the laminar/turbulent transition process in a LPT. In previous studies, the authors utilized LES to model the flow field over a Variable Speed Power Turbine (VSPT) blade and successfully captured characteristic features of separation/reattachment and transition on the suction side at both the cruise (positive incidence) and take-off conditions (negative incidence) and as well, simulated the effect of free-stream turbulence (FST) on those phenomena. The predicted pressure loading profiles agreed well with the experimental data for both a high and a low FST case at a Reynolds number of Re(ex)=220,000. In this paper, we present wake profiles resulting from computations for a range of FST values. Although the predicted wake profiles for the lowest FST case (Tu=0.5%) matched the experimental data, at higher FST (Tu=10-15%,) the wake was wider than the experimentally measured wake and for both cases were displaced laterally when compared to the experimental measurements. In our investigation of the causes of the said discrepancies we have identified important effects which could strongly influence the predicted wake profile. Predicted losses were improved by assuring the validity of the flow solution. This was done by utilizing spectral analysis to scrutinize the dynamic behavior of the wake and determine solution accuracy resulting from low mesh density and low accuracy of convective modeling.

LES-LDKM↗

Automated theoretical chemical kinetics: Predicting the kinetics for the initial stages of pyrolysis

Large scale implementation of high level computational theoretical chemical kinetics offers the prospect for dramatically improving the fidelity of combustion chemical modeling. To facilitate such efforts, we have developed a suite of codes, collectively referred to as AutoMech, that allow for the automatic prediction of the kinetics for large sets of reactions via ab initio transition-state-theory based master-equation calculations. The primary input is simply the mechanism, a dictionary relating chemically identifiable species descriptors (e.g., SMILES or InChIs) to species labels in the mechanism, and a specification of the electronic structure and transition state theory models to be implemented. Here we illustrate the current utility of AutoMech through a study of the initial stages of pyrolysis for 3 sets of fuels: sequences of alkanes, alcohols, and aldehydes. For simplicity, the analysis focuses on abstractions from the fuel by H, CH 3 , and OH, and the decomposition of the resulting radicals. Altogether, there are a total of 166 input channels in these sets (more than 363 forward reactions when expanded to the full set of elementary reactions). The code successfully produces high quality rate estimates (with apparent uncertainties less than a factor of two in limited comparisons with experiment) for > 95% of these. For the radical decomposition reactions, the analysis includes predictions for the pressure dependence of the kinetics. This wide-ranging exploration illustrates (i) the effect of different levels of prediction on the expected accuracy, (ii) the branching between abstractions at different sites for different abstractors, (iii) the dependence of the rates on the chemical structure, and (iv) the variation in radical stabilities across chemical families. These results, as well as the demonstrated feasibility of the methodology, should find further utility in the development of accurate rate expressions for arbitrary fuels. (c) 2020 The Combustion Institute. Published by Elsevier Inc. All rights reserved.

Elliott, Sarah N.↗

Thermal-vacuum testing and in-situ optical alignment measurements of the HALOE telescope/sun sensor assembly

Design features, test data and projected performance levels of the telescope/sun sensor assembly for the Halogen Occultation Experiment (HALOE) on board the Upper Atmosphere Research Satellite are described. HALOE will gather data on stratospheric chemical species with an IR telescope pointed through the atmosphere at the sun during occultation periods. The pointing accuracy will need to be 1 arcmin elevation and 1.6 arcmin azimuthal. Adjustments of the gimbaled instrument are guided by a sun sensor and its associated electronics. The components were subjected to thermal-vacuum, optical boresight stability tests and the data generated were compared with a finite element model of the telescope and sun sensor. The tests consisted of exposure to various thermal gradients while the telescope and sun sensor alignments were tracked by optical deflectometry. The thermal behavior was compared with predictions made with a finite difference model. Alignments were within tolerable ranges and the thermal behavior model was concluded valid for predicting the thermal behavior of orbiting instruments.

Foss, R. A.↗

Computation of Sound Generated by Flow Over a Circular Cylinder: An Acoustic Analogy Approach

The sound generated by viscous flow past a circular cylinder is predicted via the Lighthill acoustic analogy approach. The two dimensional flow field is predicted using two unsteady Reynolds-averaged Navier-Stokes solvers. Flow field computations are made for laminar flow at three Reynolds numbers (Re = 1000, Re = 10,000, and Re = 90,000) and two different turbulent models at Re = 90,000. The unsteady surface pressures are utilized by an acoustics code that implements Farassat's formulation 1A to predict the acoustic field. The acoustic code is a 3-D code - 2-D results are found by using a long cylinder length. The 2-D predictions overpredict the acoustic amplitude; however, if correlation lengths in the range of 3 to 10 cylinder diameters are used, the predicted acoustic amplitude agrees well with experiment.

Brentner, Kenneth S.↗

The Prediction of Broadband Shock-Associated Noise Including Propagation Effects

An acoustic analogy is developed based on the Euler equations for broadband shock- associated noise (BBSAN) that directly incorporates the vector Green's function of the linearized Euler equations and a steady Reynolds-Averaged Navier-Stokes solution (SRANS) as the mean flow. The vector Green's function allows the BBSAN propagation through the jet shear layer to be determined. The large-scale coherent turbulence is modeled by two-point second order velocity cross-correlations. Turbulent length and time scales are related to the turbulent kinetic energy and dissipation. An adjoint vector Green's function solver is implemented to determine the vector Green's function based on a locally parallel mean flow at streamwise locations of the SRANS solution. However, the developed acoustic analogy could easily be based on any adjoint vector Green's function solver, such as one that makes no assumptions about the mean flow. The newly developed acoustic analogy can be simplified to one that uses the Green's function associated with the Helmholtz equation, which is consistent with the formulation of Morris and Miller (AIAAJ 2010). A large number of predictions are generated using three different nozzles over a wide range of fully expanded Mach numbers and jet stagnation temperatures. These predictions are compared with experimental data from multiple jet noise labs. In addition, two models for the so-called 'fine-scale' mixing noise are included in the comparisons. Improved BBSAN predictions are obtained relative to other models that do not include the propagation effects, especially in the upstream direction of the jet.

Miller, Steven↗

Predictions of Solar Cycle 24: How are We Doing?

Predictions of solar activity are an essential part of our Space Weather forecast capability. Users are requiring usable predictions of an upcoming solar cycle to be delivered several years before solar minimum. A set of predictions of the amplitude of Solar Cycle 24 accumulated in 2008 ranged from zero to unprecedented levels of solar activity. The predictions formed an almost normal distribution, centered on the average amplitude of all preceding solar cycles. The average of the current compilation of 105 predictions of the annual-average sunspot number is 106 +/- 31, slightly lower than earlier compilations but still with a wide distribution. Solar Cycle 24 is on track to have a below-average amplitude, peaking at an annual sunspot number of about 80. Our need for solar activity predictions and our desire for those predictions to be made ever earlier in the preceding solar cycle will be discussed. Solar Cycle 24 has been a below-average sunspot cycle. There were peaks in the daily and monthly averaged sunspot number in the Northern Hemisphere in 2011 and in the Southern Hemisphere in 2014. With the rapid increase in solar data and capability of numerical models of the solar convection zone we are developing the ability to forecast the level of the next sunspot cycle. But predictions based only on the statistics of the sunspot number are not adequate for predicting the next solar maximum. I will describe how we did in predicting the amplitude of Solar Cycle 24 and describe how solar polar field predictions could be made more accurate in the future.

Pesnell, William D.↗