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At least 1,369 records · Page 76

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NASA NTRS2000

Uncertainty Analysis of Decomposing Polyurethane Foam

Sensitivity/uncertainty analyses are necessary to determine where to allocate resources for improved predictions in support of our nation's nuclear safety mission. Yet, sensitivity/uncertainty analyses are not commonly performed on complex combustion models because the calculations are time consuming, CPU intensive, nontrivial exercises that can lead to deceptive results. To illustrate these ideas, a variety of sensitivity/uncertainty analyses were used to determine the uncertainty associated with thermal decomposition of polyurethane foam exposed to high radiative flux boundary conditions. The polyurethane used in this study is a rigid closed-cell foam used as an encapsulant. Related polyurethane binders such as Estane are used in many energetic materials of interest to the JANNAF community. The complex, finite element foam decomposition model used in this study has 25 input parameters that include chemistry, polymer structure, and thermophysical properties. The response variable was selected as the steady-state decomposition front velocity calculated as the derivative of the decomposition front location versus time. An analytical mean value sensitivity/uncertainty (MV) analysis was used to determine the standard deviation by taking numerical derivatives of the response variable with respect to each of the 25 input parameters. Since the response variable is also a derivative, the standard deviation was essentially determined from a second derivative that was extremely sensitive to numerical noise. To minimize the numerical noise, 50-micrometer element dimensions and approximately 1-msec time steps were required to obtain stable uncertainty results. As an alternative method to determine the uncertainty and sensitivity in the decomposition front velocity, surrogate response surfaces were generated for use with a constrained Latin Hypercube Sampling (LHS) technique. Two surrogate response surfaces were investigated: 1) a linear surrogate response surface (LIN) and 2) a quadratic response surface (QUAD). The LHS techniques do not require derivatives of the response variable and are subsequently relatively insensitive to numerical noise. To compare the LIN and QUAD methods to the MV method, a direct LHS analysis (DLHS) was performed using the full grid and timestep resolved finite element model. The surrogate response models (LIN and QUAD) are shown to give acceptable values of the mean and standard deviation when compared to the fully converged DLHS model.

Hobbs, Michael L.↗

NASA NTRS2016

Atmospheric Diabatic Heating in Different Weather States and the General Circulation

Analysis of multiple global satellite products identifies distinctive weather states of the atmosphere from the mesoscale pattern of cloud properties and quantifies the associated diabatic heating/cooling by radiative flux divergence, precipitation, and surface sensible heat flux. The results show that the forcing for the atmospheric general circulation is a very dynamic process, varying strongly at weather space-time scales, comprising relatively infrequent, strong heating events by ''stormy'' weather and more nearly continuous, weak cooling by ''fair'' weather. Such behavior undercuts the value of analyses of time-averaged energy exchanges in observations or numerical models. It is proposed that an analysis of the joint time-related variations of the global weather states and the general circulation on weather space-time scales might be used to establish useful ''feedback like'' relationships between cloud processes and the large-scale circulation.

Cooling↗

DOE OSTI2019

Experimental and Numerical Analyses of the Consolidation Process of AA 7075–2 wt.% ZrO{sub 2} Powders by Equal Channel Angular Pressing

AA7075 matrix composite was obtained by mechanical alloying using ZrO{sub 2} particles as reinforcement. After that, the powders were cold-compacted into an aluminum tube and consolidated by equal channel angular pressing at 220 °C. The temperature influence was analyzed, and it was found by scanning electron microscopy that this route gave the minimum pore percentage. Besides, it was noticeable that the hardness was wide superior in comparison with the AA 7075 aged bulk alloy. In addition, there was no evidence of any chemical reaction between ZrO{sub 2} and alloying elements at the temperature employed. On the other hand, it was numerically and experimentally demonstrated that the more strained regions exhibited a higher relative density values.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Observed and Simulated Variability of Droplet Spectral Dispersion in Convective Clouds Over the Amazon

Abstract In this study, the variability of the spectral dispersion of droplet size distributions (DSDs) in convective clouds is investigated. Analyses are based on aircraft measurements of growing cumuli near the Amazon basin, and on numerical simulations of an idealized ice‐free cumulus. In cleaner clouds, the relative dispersion , defined as the ratio of the standard deviation to the mean value of the droplet diameter, is negatively correlated with the ratio of the cloud water content ( ) to the adiabatic liquid water content ( ), while no strong correlation between and is seen in polluted clouds. Bin microphysics numerical simulations suggest that these contrasting behaviors are associated with the effect of collision‐coalescence in cleaner clouds, and secondary droplet activation in polluted clouds, in addition to the turbulent mixing of parcels that experienced different paths within the cloud. Collision‐coalescence simultaneously broadens the DSDs and decreases , explaining the inverse relationship between and in cleaner clouds. Secondary droplet activation broadens the DSDs but has little direct impact on . The combination of a rather modest DSD broadening due to weak collision‐coalescence with enhanced droplet activation in both diluted and highly undiluted cloud regions may contribute to maintain a relatively uniform within polluted clouds. These findings can be useful for parameterizing the shape parameter ( ) of gamma DSDs in bulk microphysics cloud‐resolving models. It is shown that emulating the observed relationship improves the estimation of the collision‐coalescence rate in bulk microphysics simulations compared to the bin simulations.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2014

Numerical simulation of tectonic plates motion and seismic process in Central Asia

An evolutionary approach proposed in [1, 2] combining the achievements of traditional macroscopic theory of solid mechanics and basic ideas of nonlinear dynamics is applied in a numerical simulation of present-day tectonic plates motion and seismic process in Central Asia. Relative values of strength parameters of rigid blocks with respect to the soft zones were characterized by the δ parameter that was varied in the numerical experiments within δ = 1.1–1.8 for different groups of the zonal-block divisibility. In general, the numerical simulations of tectonic block motion and accompanying seismic process in the model geomedium indicate that the numerical solutions of the solid mechanics equations characterize its deformation as a typical behavior of a nonlinear dynamic system under conditions of self-organized criticality.

58 GEOSCIENCES↗

DOE OSTI2021

Multiphysics and Multiscale Modeling of Coupled Transport of Chloride Ions in Concrete

Chloride ions (Cl−)-induced corrosion is one of the main degradation mechanisms in reinforced concrete (RC) structures. In most situations, the degradation initiates with the transport of Cl− from the surface of the concrete towards the reinforcing steel. The accumulation of Cl− at the steel-concrete interface could initiate reinforcement corrosion once a threshold Cl− concentration is achieved. An accurate numerical model of the Cl− transport in concrete is required to predict the corrosion initiation in RC structures. However, existing numerical models lack a representation of the heterogenous concrete microstructure resulting from the varying environmental conditions and the indirect effect of time dependent temperature and relative humidity (RH) on the water adsorption and Cl− binding isotherms. In this study, a numerical model is developed to study the coupled transport of Cl− with heat, RH and oxygen (O2) into the concrete. The modeling of the concrete microstructure is performed using the Virtual Cement and Concrete Testing Laboratory (VCCTL) code developed by the U.S. National Institute of Standards and Technology (NIST). The concept of equivalent maturation time is utilized to eliminate the limitation of simulating concrete microstructure using VCCTL in specific environmental conditions such as adiabatic. Thus, a time-dependent concrete microstructure, which depends on the hydration reactions coupled with the temperature and RH of the environment, is achieved to study the Cl− transport. Additionally, Cl− binding isotherms, which are a function of the pH of the concrete pore solution, Cl− concentration, and weight fraction of mono-sulfate aluminate (AFm) and calcium-silicate-hydrate (C-S-H), obtained from an experimental study by the same authors are utilized to account for the Cl− binding of cement hydration products. The temperature dependent RH diffusion was considered to account for the transport of Cl− with moisture transport. The temperature and RH diffusion in the concrete domain, composite theory, and Cl− binding and water adsorption isotherms are used in combination, to estimate the ensuing Cl− diffusion field within the concrete. The coupled transport process of heat, RH, Cl−, and O2 is implemented in the Multiphysics Object-Oriented Simulation Environment (MOOSE) developed by the U.S. Idaho National Laboratory (INL). The model was verified and validated using data from multiple experimental studies with different concrete mixture proportions, curing durations, and environmental conditions. Additionally, a sensitivity analysis was performed to identify that the water-to-cement (w/c) ratio, the exposure duration, the boundary conditions: temperature, RH, surface Cl− concentration, Cl− diffusion coefficient in the capillary water, and the critical RH are the important parameters that govern the Cl− transport in RC structures. In a case study, the capabilities of the developed numerical model are demonstrated by studying the complex 2D diffusion of Cl− in a RC beam located in two different climatic regions: warm and humid weather in Galveston, Texas, and cold and dry weather in North Minnesota, Minnesota, subjected to time varying temperature, RH, and surface Cl− concentrations.

composite theory↗

NASA NTRS1985

Relative advantages of thin-layer Navier-Stokes and interactive boundary-layer procedures

Numerical procedures for solving the thin-shear-layer Navier-Stokes equations and for the interaction of solutions to inviscid and boundary-layer equations are described and evaluated. To allow appraisal of the numerical and fluid dynamic abilities of the two schemes, they have been applied to one airfoil as a function of angle of attack at two slightly different Reynolds numbers. The NACA 0012 airfoil has been chosen because it allows comparison with measured lift, drag, and moment and with surface-pressure distributions. Calculations have been performed with algebraic eddy-viscosity formulations, and they include consideration of transition. The results are presented in a form that allows easy appraisal of the accuracy of both procedures and of the relative costs. The interactive procedure is computationally efficient but restrictive relative to the thin-layer Navier-Stokes procedure. The latter procedure does a better job of predicting drag than does the former. In both procedures, the location of transition is crucial for accurate or detailed computations, particularly at high angles of attack. When the upstream influence of pressure field through the shear layer is important, the thin-layer Navier-Stokes procedure has an edge over the interactive procedure.

Mehta, U.↗

DOE OSTI2019

Propagating uncertainties in large-scale hemodynamics models via network uncertainty quantification and reduced-order modeling

Numerical simulations of the cardiovascular system are affected by uncertainties arising from a substantial lack of data related to the boundary conditions and the physical parameters of the mathematical models. Quantifying the impact of this uncertainty on the numerical results along the circulatory network is challenged by the complexity of both the morphology of the domain and the local dynamics. Here, we propose to integrate (i) the Transverse Enriched Pipe Element Methods (TEPEM) as a reduced-order model for effectively computing the 3D local hemodynamics; and (ii) a combination of uncertainty quantification via Polynomial Chaos Expansion and classical relaxation methods – called network uncertainty quantification (NetUQ) – for effectively propagating random variables that encode uncertainties throughout the networks. The findings demonstrate the computational effectiveness of computing the propagation of uncertainties in networks with nontrivial topology, including portions of the cerebral and the coronary systems.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2014

Structure functions and applicability of Yaglom's relation in passive-scalar turbulent mixing at low Schmidt numbers with uniform mean gradient

An extensive direct numerical simulation database over a wide range of Reynolds and Schmidt numbers is used to examine the Schmidt number dependence of the structure function of passive scalars and the applicability of the so-called Yaglom's relation in isotropic turbulence with a uniform mean scalar gradient. For the moderate Reynolds numbers available, the limited range of scales in scalar fields of very low Schmidt numbers (as low as 1/2048) is seen to lead to weaker intermittency, and weaker alignment between velocity gradients and principal strain rates. Strong departures from both Obukhov-Corrsin scaling for second-order structure functions and Yaglom's relation for the mixed velocity-scalar third-order structure function are observed. Finally, evaluation of different terms in the scalar structure function budget equation assuming statistical stationarity in time shows that, if the Schmidt number is very low, at intermediate scales production and diffusion terms (instead of advection) are major contributors in the balance against dissipation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2021

Electron interference in atomic ionization by two crossing polarized ultrashort pulses

Formation of geometrically regular interference patterns in the photoelectron momentum distributions (PMDs) corresponding to the photoionization of atoms by two single-color, crossing ultrashort pulses is investigated both analytically and numerically. It is shown that, in contrast to the photoionization by monochromatic pulses, PMDs for the ionization by crossing and co-propagating broadband pulses are essentially different (unless both pulses are linearly polarized), namely, when one pulse is linearly polarized along the propagation direction, ˆk, of the circularly polarized (CP) pulse, then interference maxima (minima) of the ionization probability have the form of three-dimensional single-arm regular spirals which are wound along ˆk. Next, the interference maxima (minima) of the ionization probability by a pair of crossing elliptically polarized pulses have the form of either Newton's rings or two-arm Fermat's spirals, depending on the position of a detection plane. Remarkably, these regular patterns occur only for certain values of the pulse ellipticities, and they become distorted for CP pulses. For both above-mentioned pulse configurations, the features of interference patterns depend on the time delay between pulses, their relative electric field amplitude, and relative carrier-envelope phase. Our predictions, illustrated by the numerical results for the ionization of H and He atoms by two orthogonal pulses, are quite general and we expect them to be valid for the ionization of any randomly oriented atomic or molecular target.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2023

Experimental and numerical investigation of ester droplet combustion: Application to butyl acetate

This paper presents an experimental and numerical study of the combustion of isolated n–butyl acetate droplets in the standard atmosphere. Numerical simulations are reported using a model that incorporates unsteady gas and liquid transport, variable properties, and radiation. Three skeletal mechanisms of n-butyl acetate, derived from a large detailed mechanism comprised of 819 species and 52,698 reactions, were used in the numerical simulations to evaluate the influence of the kinetic mechanism on burning. The reduced mechanisms comprised 212 species and 5413 reactions, 157 species and 3089 reactions, and 105 species and 1035 reactions. The numerical model did not include soot formation, though qualitatively mild sooting was noted only for droplets larger than 0.7 mm. The numerical predictions were in good agreement with experimental measurements of droplet and flame diameters. Flame extinction was numerically predicted which was attributed to a decrease of the characteristic diffusion time relative to the chemical time as droplet burned. Effects of initial droplet diameter on the evolution of maximum gas temperature (T max ) and peak mole fractions of CO 2 and CO are also examined numerically.

09 BIOMASS FUELS↗

NASA NTRSDate not supplied

Towards Robust and Accurate Implicit Gradient Methods for Second- and Third-Order Nodal-Gradient Cell-Centered Finite-Volume Discretizations on Tetrahedral Grids

In this paper, we introduce implicit gradient methods as alternatives to conventional least-squares gradient methods for second- and third-order nodal-gradient cell-centered finite-volume discretizations, where solutions are stored at cells but gradients are stored at nodes. Because of the unique configuration of solutions and gradients, implicit gradient systems developed for the node-centered edge-based discretization method can be directly applied once the numerical solutions are interpolated from cells to nodes with sufficient accuracy. The resulting defect-correction solver can be loosely coupled with a flow-equation solver, and at convergence, solutions and gradients that satisfy the corresponding residual equations are obtained. Each iteration is relatively cheap compared with least-squares methods involving hundreds of neighbors. Numerical results are presented for accuracy verification studies and some simple but realistic flow problems.

Computational Fluid Dynamics↗

NASA NTRS1991

NASA DC-8 airborne research laboratory

Since the summer of 1987, NASA Ames Research Center has been operating a DC-8 equipped with CFM 56 engines as a flying research laboratory. In this relatively short time, the DC-8, with its tremendous capabilities, has made significant contributions to numerous scientific fields. Capable of staying aloft for over 12 hours, the DC-8 has flown directly over both the North and South Poles, gathering data relating to the ozone hole. Operating from a few thousand feet to over 40,000 feet above sea level the interchangeable payload capability of the DC-8 has made it a versatile scientific tool. The DC-8 also plays a vital role in the development of new satellite-borne sensors as very often those sensors are test-flown on the DC-8 before they are launched into space. The tremendous range and instrument carrying capability make the DC-8 an ideal flying laboratory. A few of the programs the DC-8 has participated in as well as a sampling of the instruments carried are outlined.

Degreef, Leo H.↗

DOE OSTI2021

Investigation of Scale-Dependent Groundwater/Surface-water Exchange in Rivers by Gradient Self-Potential Logging: Numerical Modeling and Field Experiments

Exchanges of groundwater and surface-water are fundamental to a wide range of water-supply and water-quality management issues but challenging to map beyond the reach scale. Waterborne gradient self-potential (SP) measurements are directly sensitive to water flow through riverbed sediments and can be used to infer exchange locations, direction (gain versus loss), scale, and relative changes, but to date applications to river corridor hydrology are limited. Numerical modeling and field experiments were therefore performed herein, each emphasizing waterborne gradient SP logging for identifying and locating focused vertical groundwater discharge (surface-water gain) and recharge (surface-water loss) in a river. Two and three-dimensional numerical models were constructed to simulate the polarities, appearances, and peak amplitudes of streaming-potential and electric-field anomalies on a riverbed and in the surface-water that were attributable to steady-state vertical fluxes of groundwater through high-permeability conduits in the riverbed. Effects of varied hydraulic length-scale of exchange and surface-water depth were tested through numerical modeling. Modeling results aided in data acquisition and interpretation for three repeated field experiments performed along a 1.5–2.0 km reach of the Quashnet River in Cape Cod, Massachusetts, where focused, meter-scale groundwater discharges occur at discrete locations within otherwise ubiquitous and more diffuse groundwater upwelling conditions. Strong gradient SP anomalies were repeatedly measured in the Quashnet River at previously confirmed locations of focused groundwater discharge, showing the efficacy of waterborne gradient SP logging in identifying and characterizing groundwater/surface water exchange dynamics at multiple river network scales.

Engineering↗

DOE OSTI2014

Terahertz radiation induced chaotic electron transport in semiconductor superlattices with a tilted magnetic field

Chaotic electron transport in semiconductor superlattice induced by terahertz electric field that is superimposed on a dc electric field along the superlattice axis are studied using the semiclassical motion equations including the effect of dissipation. A magnetic field that is tilted relative to the superlattice axis is also applied to the system. Numerical simulation shows that electrons in superlattice miniband exhibit complicate nonlinear oscillating modes with the influence of terahertz radiation. Transitions between frequency-locking and chaos via pattern forming bifurcations are observed with the varying of terahertz amplitude. It is found that the chaotic regions gradually contract as the dissipation increases. We attribute the appearance of complicate nonlinear oscillation in superlattice to the interaction between terahertz radiation and internal cooperative oscillating mode relative to Bloch oscillation and cyclotron oscillation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

NASA NTRS1958

On flow of electrically conducting fluids over a flat plate in the presence of a transverse magnetic field

The use of a magnetic field to control the motion of electrically conducting fluids is studied. The incompressible boundary-layer solutions are found for flow over a flat plate when the magnetic field is fixed relative to the plate or to the fluid. The equations are integrated numerically for the effect of the transverse magnetic field on the velocity and temperature profiles, and hence, the skin friction and rate of heat transfer. It is concluded that the skin friction and the heat-transfer rate are reduced when the transverse magnetic field is fixed relative to the plate and increased when fixed relative to the fluid. The total drag is increased in all of the areas.

Rossow, Vernon J↗

NASA NTRS2014

On the Computation of High Order Rys Quadrature Weights and Nodes

Since its introduction in 1976, the Rys Quadrature method has proven a very attractive method for evaluating electron repulsion integrals for calculations using Gaussian type orbitals. Since then, there have been considerable refinements of the method, but at it's core, Gaussian weights and nodes are used to exactly evaluate using a numerical approach to the transform integral. One of the powers of the Rys Quadrature method is the relative ease in evaluating integrals involving functions of high angular momentum. In this work we report on the complete resolution of these numerical difficulties, and we have easily computed accurate quadrature weights and nodes up to order 101. All calculations were carried out using 128-bit precision.

Computation↗

DOE OSTI2018

Identification and structural characterization of a novel myeloperoxidase inhibitor from Staphylococcus delphini

Staphylococcus aureus and related species are highly adapted to their hosts and have evolved numerous strategies to evade the immune system. S. aureus shows resistance to killing following uptake into the phagosome, which suggests that the bacterium evades intracellular killing mechanisms used by neutrophils. We recently discovered an S. aureus protein (SPIN for Staphylococcal Peroxidase INhibitor) that binds to and inhibits myeloperoxidase (MPO), a major player in the oxidative defense of neutrophils. To allow for comparative studies between multiple SPIN sequences, we identified a panel of homologs from species closely related to S. aureus . Characterization of these proteins revealed that SPIN molecules from S. agnetis, S. delphini, S. schleiferi , and S. intermedius all bind human MPO with nanomolar affinities, and that those from S. delphini, S. schleiferi , and S. intermedius inhibit human MPO in a dose-dependent manner. A 2.4 Å resolution co-crystal structure of SPINdelphini bound to recombinant human MPO allowed us to identify conserved structural features of SPIN proteins, and to propose sequence-dependent physical explanations for why SPIN-aureus binds human MPO with higher affinity than SPIN-delphini. Overall, these studies expand our understanding of MPO binding and inhibition by a recently identified component of the staphylococcal innate immune evasion arsenal.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗