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NASA NTRS1989

Experimental results for labyrinth gas seals with honeycomb stators - Comparisons to smooth-stator seals and theoretical predictions

Experimental measurements are presented for the rotordynamic stiffness and damping coefficients of a teeth-on-rotor labyrinth seal with a honeycomb stator. Inlet circumferential velocity, inlet pressure, rotor speed, and seal clearance are primary variables. Results are compared to data for teeth-on-rotor labyrinth seals with smooth stators and to analytical predictions from a two-control-volume compressible flow model. The experimental results show that the honeycomb-stator configuration is more stable than the smooth-stator configuration at low rator speeds. At high rotor speeds, the stator surface does not affect stability. The theoretical model predicts the cross-coupled stiffness of the honeycomb-stator seal correctly within 25 percent of measured values. The model provides accurate predictions of direct damping for large clearance seals; however, the model predictions and test results diverge with increasing running speed. Overall, the model does not perform as well for low clearance seals as for high clearance seals.

Hawkins, Larry↗

DOE OSTI2023

Accelerated Materials Design for Molten Salt Technologies Using Innovative High-Throughput Methods

The focus of the project is on building an innovative accelerated materials design platform for molten salt technologies using novel high-throughput methods coupled to data analytics. The main objectives is to predict a FeCrMnNi alloy compositional space with better corrosion resistance than stainless steel 316 and identify new molten salt corrosion mechanisms. The project demonstrates the feasibility to use high-throughput methods coupled to data analytics to accelerate alloy design for extreme environments applications. Using a trained and tested machine learning (ML) model, 2000 FeCrMnNi alloy corrosion rate in molten chloride salts were predicted and a compositional field with corrosion rate lower than 316 stainless steel was identified. The ML model interpretability unveiled multiple features of importance in the model prediction. Some features were expected to be of relative significance, such as work function, surface energy and alloy electronegativity, and the ML model interpretability analysis confirmed those. On the other hand, the most important feature is the diffusion coefficient of Ni in the bulk alloy which indicates that a surface diffusion mechanism plays an important role in the overall corrosion mechanism in molten salts.

36 MATERIALS SCIENCE↗

DOE OSTI2017

A self-consistent and spatially dependent model of the multiband emission of pulsar wind nebulae

A self-consistent and spatially dependent model is presented to investigate the multiband emission of pulsar wind nebulae (PWNe). In this model, a spherically symmetric system is assumed and the dynamical evolution of the PWN is included. The processes of convection, diffusion, adiabatic loss, radiative loss, and photon–photon pair production are taken into account in the electron’s evolution equation, and the processes of synchrotron radiation, inverse Compton scattering, synchrotron self-absorption, and pair production are included for the photon’s evolution equation. Both coupled equations are simultaneously solved. The model is applied to explain observed results of the PWN in MSH 15–52. Our results show that the spectral energy distributions (SEDs) of both electrons and photons are all a function of distance. The observed photon SED of MSH 15–52 can be well reproduced in this model. With the parameters obtained by fitting the observed SED, the spatial variations of photon index and surface brightness observed in the X-ray band can also be well reproduced. Moreover, it can be derived that the present-day diffusion coefficient of MSH 15–52 at the termination shock is κ{sub 0}=6.6×10{sup 24} cm{sup 2} s{sup −1}, the spatial average has a value of κ-bar =1.4×10{sup 25} cm{sup 2} s{sup −1}, and the present-day magnetic field at the termination shock has a value of B{sub 0}=26.6 μG and the spatial averaged magnetic field is B-bar =14.9 μG. The spatial changes of the spectral index and surface brightness at different bands are predicted.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS1973

A general conclusion regarding the large amplitude flexural vibration of beams and plates.

Use is made of the two coupled partial differential equations that govern the large amplitude flexural vibration of flat plates. On the basis of an assumed vibration mode taken to be separable in the space coordinates and time, the modal equation is obtained. In the case of a one-term solution, it is shown that the modal equation is the same as the dynamic equation of a mass-spring combination where the restoring force of the nonlinear spring is a cubic and an odd function of the displacement. Since the modal equation is a nonlinear, ordinary differential equation with positive coefficients, it is shown that the nonlinearity associated with the large amplitude flexural vibration of beams and plates is of the hardening type, that is, the frequency increases with amplitude.

Pandalai, K. A. V.↗

NASA NTRS2015

Development of an Aerodynamic Analysis Method and Database for the SLS Service Module Panel Jettison Event Utilizing Inviscid CFD and MATLAB

This paper describes the development, testing, and utilization of an aerodynamic force and moment database for the Space Launch System (SLS) Service Module (SM) panel jettison event. The database is a combination of inviscid Computational Fluid Dynamic (CFD) data and MATLAB code written to query the data at input values of vehicle/SM panel parameters and return the aerodynamic force and moment coefficients of the panels as they are jettisoned from the vehicle. The database encompasses over 5000 CFD simulations with the panels either in the initial stages of separation where they are hinged to the vehicle, in close proximity to the vehicle, or far enough from the vehicle that body interference effects are neglected. A series of viscous CFD check cases were performed to assess the accuracy of the Euler solutions for this class of problem and good agreement was obtained. The ultimate goal of the panel jettison database was to create a tool that could be coupled with any 6-Degree-Of-Freedom (DOF) dynamics model to rapidly predict SM panel separation from the SLS vehicle in a quasi-unsteady manner. Results are presented for panel jettison simulations that utilize the database at various SLS flight conditions. These results compare favorably to an approach that directly couples a 6-DOF model with the Cart3D Euler flow solver and obtains solutions for the panels at exact locations. This paper demonstrates a method of using inviscid CFD simulations coupled with a 6-DOF model that provides adequate fidelity to capture the physics of this complex multiple moving-body panel separation event.

Applebaum, Michael P.↗

DOE OSTI2017

AN INVESTIGATION OF CONSISTENT UNCERTAINTY PROPAGATION AND SENSITIVITY ANALYSIS IN A MULTIPHYSICS ENVIRONMENT

The framework for a LOCA toolkit for the U.S. light water reactors (LOTUS) is outlined. LOTUS allows for the coupling of the core design code VERA-CS with the fuel performance code FRAPCON such that uncertainties can be propagated consistently. An analysis of inherent model discrepancies, confirms that all differences are either negligible or the focus on immediate future work. Monte Carlo sampling is performed on 15 inputs for a depletion case of one fuel assembly. Both uncertainty quantification (UQ) and sensitivity analysis (SA) are performed on the figures of merit (FOM) of minimum departure from nucleate boiling ratio (MDNBR), maximum fuel centerline temperature (MFCT), and gap conductance at peak power (GCPP). Pearson correlation coefficient, Sobol sensitivity indices, and the density-based, delta moment independent measure are used as SA metrics. All measures yield consistent rankings of inputs matching past work.

10CFR50.46c↗

DOE OSTI2019

Investigation of dynamic fracture behavior of additively manufactured Al-10Si-Mg using high-speed synchrotron X-ray imaging

The dynamic tensile properties of additively manufactured (AM) and cast Al-10Si-Mg alloy were disccused using high-speed synchrotron X-ray imaging coupled with a modified Kolsky bar apparatus. A controlled tensile loading (strain rate ≈ 750 s -1 ) was applied using the Kolsky bar apparatus and the deformation and fracture behavior were recorded using the high-speed X-ray imaging setup. The CT and high-speed imaging results worked together to identify the location of the critical flaw and to capture the dynamics of crack propagation. In all experiments, the critical flaw was located on the surface of each specimen. The AM specimens displayed significantly higher crack propagation speed, yield strength, ultimate tensile strength, strain hardening coefficient, and yet lower ductility compared to the cast specimens under dynamic tension. Although the strength values were higher for the AM specimens, the critical mode I stress intensity factors were comparable for both specimens. The microstructures of the samples were characterized by synchrotron X-ray computed tomography (CT) and scanning electron microcopy. The correlation between the dynamic fracture behavior of the samples and the microstructure of the samples is analyzed and discussed.

36 MATERIALS SCIENCE↗

DOE OSTI2017

Boundary Conditions for Diffusion-Mediated Processes within Linear Nanopores: Exact Treatment of Coupling to an Equilibrated External Fluid

In this paper, we consider a variety of diffusion-mediated processes occurring within linear nanopores, but which involve coupling to an equilibrated external fluid through adsorption and desorption. By determining adsorption and desorption rates through a set of tailored simulations, and by exploiting a spatial Markov property of the models, we develop a formulation for performing efficient pore-only simulations of these processes. Coupling to the external fluid is described exactly through appropriate nontrivial boundary conditions at the pore openings. This formalism is applied to analyze the following: (i) tracer counter permeation (TCP) where different labeled particles adsorb into opposite ends of the pore and establish a nonequilibrium steady state; (ii) tracer exchange (TE) with exchange of differently labeled particles within and outside the pore; (iii) catalytic conversion reactions where a reactant in the external fluid adsorbs into the pore and converts to a product which may desorb. The TCP analysis also generates a position-dependent generalized tracer diffusion coefficient, the form of which controls behavior in the TE and catalytic conversion processes. We focus on the regime of single-file diffusion within the pore which produces the strongest correlations and largest deviations from mean-field type behavior. Finally, behavior is quantified precisely via kinetic Monte Carlo simulations but is also captured with appropriate analytic treatments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2019

Modeling the Ionic Strength Effect on Diffusion in Clay. The DR-A Experiment at Mont Terri

Solute diffusion in compacted clays depends on ionic strength through its control on the thickness of the electrical double layer (EDL) on the charged clay surfaces. In the DR-A field experiment (Mont Terri, Switzerland), synthetic porewater was circulated through a borehole for 189 days, leading to the out-diffusion of a variety of tracers into the Opalinus Clay. The borehole solution was then replaced with a higher-salinity solution for an additional 540 days, leading to the diffusion of Cs + , Ca 2+ , Mg 2+ , and Sr 2+ back into the borehole and to an increase in the out-diffusion of anions (I - , Br - ) and 3 H. The experimental results were interpreted using the CrunchClay code, which includes a mean electrostatic potential model for the EDL. The EDL corresponds to a second continuum in addition to bulk electrically neutral porewater. Species-specific diffusion (Nernst-Planck equation) occurs through both domains. A 1D radial model considered a single pore diffusion coefficient (Dp = 10-9 m2/s) for cations and 3H in the bulk porosity, and a smaller D p (3 × 10 -10 m 2 /s) for anions. Dp values in the EDL were smaller (10 -11 m 2 /s), except for Cs + and K + (5 × 10 -10 and 2 × 10 -10 m 2 /s, respectively). The model reproduced well the experimental results and showed the capability to consider temporal changes in geochemical conditions affecting the transport and retention of potentially important radionuclide contaminants (e.g., 137 Cs + , 90 Sr 2+ , 129 I - ) in underground geological nuclear waste repositories. Finally, coupled multicomponent diffusion together with the electrostatic properties of the charged surfaces are essential in the development of predictive models for ion transport in clays.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1991

The coupling of radiative transfer to quasi 1-D flows with thermochemical nonequilibrium

Quasi-one-dimensional nonequilibrium nozzle flows with coupled radiative transfer are considered. The strongly coupled formulation of radiation and flowfield leads to a governing set of integro-differential equations. A fully implicit numerical method using the full matrix inversion or block iteration methods is presented to solve these equations. The nonequilibrium gas model consists of two chemical species, molecular and atomic nitrogen. The thermodynamic state of the gas is described by two temperatures, translational-rotational and vibrational, and the thermal radiation is assumed to be governed by the vibrational temperature. In radiative transfer, gases are assumed to be absorbing and emitting, and a detailed spectral dependency of the absorption coefficient is prescribed for a non-gray gas. The numerical solutions of strongly radiating nonequilibrium flows are presented for both gray and non-gray gases.

Gokcen, Tahir↗

NASA NTRS2010

Meridional Distribution of CH3C2H and C4H2 in Saturn's Stratosphere from CIRS/Cassini Limb and Nadir Observations

Limb and nadir spectra acquired by Cassini/CIRS (Composite InfraRed Spectrometer) are analyzed in order to derive, for the first time, the meridional variations of diacetylene (C4H2) and methylacetylene (CH3C2H) mixing ratios in Saturn's stratosphere, from 5 hPa up to 0.05 hPa and 80 deg S to 45 deg N. We find that the C4H2 and CH3C2H meridional distributions mimic that of acetylene (C2H2), exhibiting small-scale variations that are not present in photochemical model predictions. The most striking feature of the meridional distribution of both molecules is an asymmetry between mid-southern and mid-northern latitudes. The mid-southern latitudes are found depleted in hydrocarbons relative to their northern counterparts. In contrast, photochemical models predict similar abundances at north and south mid-latitudes. We favor a dynamical explanation for this asymmetry, with upwelling in the south and downwelling in the north, the latter coinciding with the region undergoing ring shadowing. The depletion in hydrocarbons at mid-southern latitudes could also result from chemical reactions with oxygen-bearing molecules. Poleward of 60 deg S, at 0.1 and 0.05 hPa, we find that the CH3C2H and C4H2 abundances increase dramatically. This behavior is in sharp contradiction with photochemical model predictions, which exhibit a strong decrease towards the south pole. Several processes could explain our observations, such as subsidence, a large vertical eddy diffusion coefficient at high altitudes, auroral chemistry that enhances CH3C2H and C4H2 production, or shielding from photolysis by aerosols or molecules produced from auroral chemistry. However, problems remain with all these hypotheses, including the lack of similar behavior at lower altitudes. Our derived mean mixing ratios at 0.5 hPa of (2.4 +/- 0.3) 10(exp -10) for C4H2 and of (1.1 +/- 0.3) 10(exp -9) for CH3C2H are compatible with the analysis of global-average ISO observations performed by Moses et al. Finally, we provide values for the ratios [CH3C2H]/[C2H2] and [C4H2]/[C2H2] that can constrain the coupled chemistry of these hydrocarbons.

Guerlet, Sandrine↗

NASA NTRS2018

Intercomparison of Evapotranspiration Measurement Methods for Vegetable Crops in California

Recent drought events in California and legislation passed with the goal of increasing the sustainability of groundwater supplies have led to increased interest in tools to optimize irrigation schedules and increase on-farm water used efficiency. With more than 400 different crops produced in California, evapotranspiration-based irrigation scheduling is a promising and well-established approach. However, there is a need for accurate methods to estimate crop evapotranspiration (ET(sub c)) across the diverse range of crops grown, coupled with cost-effective methods for quantifying the accuracy of these tools. In this study, we evaluated remotely sensed estimates of ET(sub c) and associated crop water requirements from NASA's Satellite Irrigation Support (SIMS) system for two vegetable crops and measured crop evapotranspiration ET(sub c) using multiple methods, including weighing lysimeters, eddy covariance towers (EC), and surface renewal stations. We compared ET(sub c) data from these measurements with remotely sensed basal crop evapotranspiration (ET(sub cb)) data from SIMS as well as ET(sub c) data from a standard FAO-56 crop coefficient approach. Studies were conducted for sugar beets in Five Points, CA from 2014 to 2015 and studies are ongoing for fresh market tomatoes in Firebaugh, CA. We present results from these intercomparison studies and describe implications for future studies to quantify the accuracy of remotely sensed measures of ET(sub c). Highlights from results to date include strong correlations between ET measured with both surface renewal instrumentation and eddy covariance calculations using a 3D sonic anemometer and ET(sub c) data measured with the weighing lysimeter, with respective R2 values of 0.7964 (surface renewal) and 0.8034 (eddy covariance). This study provides insights into agreement between different approaches for monitoring evapotranspiration and provides another reference point for the community working to develop accurate and cost-effective tools that support growers in optimizing irrigation management.

Measurement↗

NASA NTRSDate not supplied

Transition Prediction for the 30P30N Airfoil and the CRM-HL using FUN3D

The ability to accurately model transition over high-lift configurations can lead to improved agreement between stationary Reynolds-Averaged Navier-Stokes (RANS) computations and experimental measurements. In this work, selected transport-equation-based RANS models for transition prediction in the NASA FUN3D flow solver are used to simulate flow over the 30P30N three-element airfoil and the High-Lift Common Research Model (CRM-HL). The primary RANS-based transition model is the Langtry-Menter (LM) 𝜸-Re𝜽𝒕 model coupled with the Menter shear-stress transport model. Additionally, the existing capability for transition prediction based on linear stability correlations is used to allow the modeling of transition over multiple elements of the 30P30N configuration. This approach pairs an algebraic transition model with the Spalart-Allmaras (SA) turbulence model that relies on an imposed transition location in FUN3D and the parabolized stability equations as implemented in the LASTRAC code. Predictions based on these different transition prediction approaches and models are compared with each other, experimental data, and previous simulations by evaluating the lift and drag coefficients, the surface-pressure/skin-friction distributions, and the locations of transition onset. Results are presented for multiple angles of attack for the 30P30N airfoil and CRM-HL. For the CRM-HL, a grid resolution study is performed for the LM transition model and the SA turbulence model.

High Lift↗

NASA NTRS2017

Relaxation Matrix for Symmetric Tops with Inversion Symmetry: Line Coupling and Line Mixing Effects on NH3 Lines in the V4 Band

Line shape parameters including the half-widths and the off-diagonal elements of the relaxation matrix have been calculated for self-broadened NH3 lines in the perpendicular v4 band. As in the pure rotational and the parallel v1 bands, the small inversion splitting in this band causes a complete failure of the isolated line approximation. As a result, one has to use formalisms not relying on this approximation. However, due to differences between parallel and perpendicular bands of NH3, the applicability of the formalism used in our previous studies of the v1 band and other parallel bands must be carefully verified. We have found that, as long as potential models only contain components with K1 equals K2 equals 0, whose matrix elements require the selection rule delta k equals 0, the formalism is applicable for the v4 band with some minor adjustments. Based on both theoretical considerations and results from numerical calculations, the non-diagonality of the relaxation matrices in all the PP, RP, PQ, RQ, PR, and RR branches is discussed. Theoretically calculated self-broadened half-widths are compared with measurements and the values listed in HITRAN 2012. With respect to line coupling effects, we have compared our calculated intra-doublet off-diagonal elements of the relaxation matrix with reliable measurements carried out in the PP branch where the spectral environment is favorable. The agreement is rather good since our results do well reproduce the observed k and j dependences of these elements, thus validating our formalism.

Absorption coefficient↗

DOE OSTI2022

BISON fuel performance modeling optimization for experiment X447 and X447A using axial swelling and cladding strain measurements

With the recent need to qualify new reactor designs such as the Versatile Test Reactor (VTR), fuel performance calculations need to be performed to determine safety criteria of the proposed designs. In order to validate the fuel performance results obtained by a fuel performance code, BISON, for new reactor designs, legacy fuel from EBR-II and FFTF MFF with Post -Irradiation Examination (PIE) data need to be used as validation cases to benchmark models. Here in this work, BISON has been paired with the Fuels Irradiation & Physics Database (FIPD) and IFR Materials Information System (IMIS) to supply PIE data for comparison with simulations of EBR-II experiments X447/X447A. X447/X447A were assessed by implementing models for Fuel Cladding Chemical Interaction (FCCI) within BISON and optimizing the friction coefficient between the fuel surface and the cladding, the anisotropic swelling factor, and the HT9 first thermal creep scalar (which scales the first term in the HT9 creep equation) to best match the PIE axial fuel swelling height and cladding profilometry for all pins in X447/X447A. The optimal values were found using a generic algorithm developed to select different values for the three parameters until end criteria was met and error couldn’t be reduced further. The BISON-simulated cladding profilometry was evaluated using Standard Error of the Estimate (SEE) to account for the profile shape of the cladding profilometry. Optimal values for the friction coefficient, anisotropic fuel swelling factor, and HT9 first thermal creep scalar were found to best fit the BISON simulation results to the PIE measurements found in IMIS and FIPD. Improvements to current models are suggested to account for the underprediction of fuel swelling at low burnups and the overprediction of fuel swelling at higher burnups observed for the axial fuel swelling height. Although two pins in EBR-II X447/X447A (DP70 and DP75) were known to fail due to FCCI, none of the pins simulated in BISON reached a cumulative damage fraction (CDF) above 0.008 with FCCI correlations coupled in the BISON simulations. The error estimate generated for all pins in X447/X447A using optimal values was 209 µm, which is deemed acceptable.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2017

Properties of the water to boron nitride interaction: From zero to two dimensions with benchmark accuracy

Molecular adsorption on surfaces plays an important part in catalysis, corrosion, desalination, and various other processes that are relevant to industry and in nature. As a complement to experiments, accurate adsorption energies can be obtained using various sophisticated electronic structure methods that can now be applied to periodic systems. The adsorption energy of water on boron nitride substrates, going from zero to 2-dimensional periodicity, is particularly interesting as it calls for an accurate treatment of polarizable electrostatics and dispersion interactions, as well as posing a practical challenge to experiments and electronic structure methods. Here, we present reference adsorption energies, static polarizabilities, and dynamic polarizabilities, for water on BN substrates of varying size and dimension. Adsorption energies are computed with coupled cluster theory, fixed-node quantum Monte Carlo (FNQMC), the random phase approximation, and second order Møller-Plesset theory. These wavefunction based correlated methods are found to agree in molecular as well as periodic systems. The best estimate of the water/h-BN adsorption energy is -107 ± 7 meV from FNQMC. In addition, the water adsorption energy on the BN substrates could be expected to grow monotonically with the size of the substrate due to increased dispersion interactions, but interestingly, this is not the case here. This peculiar finding is explained using the static polarizabilities and molecular dispersion coefficients of the systems, as computed from time-dependent density functional theory (DFT). Dynamic as well as static polarizabilities are found to be highly anisotropic in these systems. Finally, the many-body dispersion method in DFT emerges as a particularly useful estimation of finite size effects for other expensive, many-body wavefunction based methods.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Direct Demonstration of Unified Brønsted-Evans-Polanyi Relationships for Proton-Coupled Electron Transfer Reactions on Transition Metal Surfaces

Brønsted-Evans-Polanyi (BEP) relationships, which relate elementary reaction barriers to reaction thermodynamics, have long been discussed in electrochemical science, but demonstration of their existence in heterogeneous electrocatalysis, across many different catalyst surfaces and voltages, is lacking. In this contribution, the BEP model is demonstrated to describe both multiple catalyst surfaces and variable voltages in electrochemical environments. For proton-coupled electron transfer (PCET) to surface nitrogen (N*) and nitric oxide (NO*), reaction energies and activation barriers are calculated using Density Functional Theory (DFT) on a parallel plate capacitor model at three different potentials and for nine different transition metal surfaces. Linear BEP relations that describe all potentials and catalyst surfaces are obtained for these elementary reactions, and the slopes of the correlations are shown to be directly related to the fractional coordinate of the transition states (FCTS) of the reactions. The results, which are explained in terms of Marcus Theory, prove a direct equivalence between unified BEP coefficients, describing both variable catalyst surfaces and voltages, and electrochemical symmetry factors and provide a straightforward means of estimating this quantify for PCET reactions on transition metal surfaces. The resulting relationships, in turn, could lead to predictions of electrocatalytic reactivity trends of enhanced accuracy and efficiency.

Electrochemistry↗

DOE OSTI2018

Ceramic composites: A review of toughening mechanisms and demonstration of micropillar compression for interface property extraction

We present that ceramic fiber–matrix composites (CFMCs) are exciting materials for engineering applications in extreme environments. By integrating ceramic fibers within a ceramic matrix, CFMCs allow an intrinsically brittle material to exhibit sufficient structural toughness for use in gas turbines and nuclear reactors. Chemical stability under high temperature and irradiation coupled with high specific strength make these materials unique and increasingly popular in extreme settings. This paper first offers a review of the importance and growing body of research on fiber–matrix interfaces as they relate to composite toughening mechanisms. Second, micropillar compression is explored experimentally as a high-fidelity method for extracting interface properties compared with traditional fiber push-out testing. Three significant interface properties that govern composite toughening were extracted. For a 50-nm-pyrolytic carbon interface, the following were observed: a fracture energy release rate of ~2.5 J/m 2 , an internal friction coefficient of 0.25 ± 0.04, and a debond shear strength of 266 ± 24 MPa. Lastly, this research supports micromechanical evaluations as a unique bridge between theoretical physics models for microcrack propagation and empirically driven finite element models for bulk CFMCs.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗