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Propagation of Model Form Uncertainty for Thermal Hydraulics using RANS Turbulence Models in Drekar

This document summarizes the results from a level 3 milestone study within the CASL VUQ effort. It demonstrates the propagation of model form uncertainty that arises from the presence of multiple turbulence models within the context of thermal hydraulics analyses. The lack of knowledge associated with an inability to a priori identify an appropriate turbulence model is modeled as discrete epistemic uncertainty. This approach provides an alternative to model selection processes, for use when data is unavailable or inadequate for reducing the model form uncertainty. In this case, the alternative is to propagate the model form uncertainty and report UQ results that include this epistemic uncertainty source alongside other parametric sources. The study calculates epistemic intervals on aleatory statistics for several quantities of interest, where the epistemic intervals are computed using mixed continuous-discrete optimization methods and the aleatory statistics are computed using polynomial chaos expansions. We first investigate two simple algebraic test problems with multiple model forms and then deploy the methods to the Drekar thermal hydraulics application. The Drekar study employs a set of Reynolds-averaged Navier-Stokes (RANS) turbulence models, including Spalart-Allmaras and k-ε. Results highlight the utility of employing efficient mixed continuous-discrete optimizers based on surrogate emulation.

Eldred, Michael Scott↗

Axial-flow compressor turning angle and loss by inviscid-viscous interaction blade-to-blade computation

A method for computation of the flow field around an arbitrary airfoil cascade on an axially symmetric blade-to-blade surface was developed which takes into account the development and separation of the blade surface boundary layers and mixing in the wake. The method predicts the overall fluid turning and total pressure loss in the context of an inviscid-viscous interaction scheme. The inviscid flow solution is obtained from a compressible flow matrix method. The viscous flow is obtained from a differential boundary layer method which calculates laminar, transitional and turbulent boundary layers. Provisions for the calculation of laminar and turbulent separation regions were added to the viscous scheme. The combined inviscid-viscous interaction scheme described yields results which are quantitatively consistent with experimental data. This suggests that the physical basis for the interactive system is correct and justifies continued exploration and use of the method.

Hansen, E. C.↗

In situ characterization of two unknown ultrashort laser pulses using four-wave mixing in gas

Accurate characterization of two ultrashort laser pulses is of great interest in many ultrafast pump-probe experiments. We demonstrate a method based on four-wave mixing (FWM) in a gas which could be easily implemented into many existing pump-probe setups with minimal modifications for accurate, in situ characterization of both unknown pulses. This technique is tested on pairs of unknown pulses at wavelengths of 400/800 nm, and 266/400 nm. We measured the spectrogram of the pulse generated through FWM of the two unknown pulses by scanning the delay between two unknown pulses. The retrieval algorithm converges to accurately predict the intensity and the phase profiles of both unknown pulses with a trace error of < 1% and the accuracy is verified using an independent pulse characterization device.

Nambu, Noa (ORCID:0000000197303400)↗

Five Year Comparison of Mixing Height Determinations at the Savannah River Site

Air quality dispersion modeling is performed for the Savannah River Site (SRS) to demonstrate compliance with applicable regulations. The AMS/EPA Regulatory Model (AERMOD) modeling system is an EPA recommended model for air quality applications with a data preprocessor (AERMET) to incorporate meteorological data collected on site. AERMET parameterizes or calculates meteorological variables that are not directly measured onsite. One of the parameters estimated by AERMET is the atmospheric mixing height. While the mixing height is not currently a measurement input into AERMET, SRS has the capability to measure the local mixing height. The Savannah River National Laboratory (SRNL) operates a Vaisala CL31 Lidar Ceilometer which estimates mixing height from aerosol backscatter. This study compares the parameterized mixing height from AERMET to the ceilometer estimated mixing height for the current regulatory period at SRS incorporating data from 2015-2019. Results from this study showed the average daily minimum values (morning) from AERMET were an order of magnitude lower than the commonly used Holzworth (1972) method and the ceilometer estimated mixing heights. Additionally, on average, the ceilometer exhibited a daily maximum mixing height value that occurred 1-3 hours later than the AERMET estimated maximum. This difference is likely due to the nighttime atmospheric mixing height assumptions and calculations used by AERMET. The AERMET algorithm cuts off mixing height growth at sunset while the ceilometer data show ongoing evening convection typical of the southeastern United States. These results suggest that the AERMET parametrization scheme assumptions may not be representative of a forested landscape and evening convection which could account for more mixing overnight. The results obtained in this study are significant for air dispersion modeling applications for regulatory purposes and worker safety. Mixing height can impact model estimated pollutant concentrations. A greater mixing height will provide more volume for pollutant dispersion. This report documents efforts to quantify the dependence of mixing height inputs toward a conservative estimated pollutant concentration.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

High-resolution mapping of nitrogen oxide emissions in large US cities from TROPOMI retrievals of tropospheric nitrogen dioxide columns

Satellite-derived spatiotemporal patterns of nitrogen oxide (NOx) emissions can improve accuracy of emission inventories to better support air quality and climate research and policy studies. In this study, we develop a new method by coupling the chemical transport Model-Independent SATellite-derived Emission estimation Algorithm for Mixed-sources (MISATEAM) with a divergence method to map high-resolution NO x emissions across US cities using TROPOspheric Monitoring Instrument (TROPOMI) tropospheric nitrogen dioxide (NO 2 ) retrievals. The accuracy of the coupled method is validated through application to synthetic NO 2 observations from the NASA-Unified Weather Research and Forecasting (NU-WRF) model, with a horizontal spatial resolution of 4 km × 4 km for 33 large and mid-size US cities. Validation reveals excellent agreement between inferred and NU-WRF-provided emission magnitudes (R= 0.99, normalized mean bias, NMB = —0.01) and a consistent spatial pattern when comparing emissions for individual grid cells (R = 0.88 ± 0.06). We then develop a TROPOMI-based database reporting annual emissions for 39 US cities at a horizontal spatial resolution of 0.05° × 0.05° from 2018 to 2021. This database demonstrates a strong correlation (R= 0.90) with the National Emission Inventory (NEI) but reveals some bias (NMB = —0.24). There are noticeable differences in the spatial patterns of emissions in some cities. Our analysis suggests that uncertainties in TROPOMI-based emissions and potential misallocation of emissions and/or missing sources in bottom-up emission inventories both contribute to these differences.

54 ENVIRONMENTAL SCIENCES↗

High-Resolution Mapping of Nitrogen Oxide Emissions in Large US Cities From TROPOMI Retrievals of Tropospheric Nitrogen Dioxide Columns

Satellite-derived spatiotemporal patterns of nitrogen oxide (NO x ) emissions can improve accuracy of emission inventories to better support air quality and climate research and policy studies. In this study, we develop a new method by coupling the chemical transport Model-Independent SATellite-derived Emission estimation Algorithm for Mixed-sources (MISATEAM) with a divergence method to map high-resolution NO x emissions across US cities using TROPOspheric Monitoring Instrument (TROPOMI) tropospheric nitrogen dioxide (NO 2 ) retrievals. The accuracy of the coupled method is validated through application to synthetic NO 2 observations from the NASA-Unified Weather Research and Forecasting (NU-WRF) model, with a horizontal spatial resolution of 4 km × 4 km for 33 large and mid-size US cities. Validation reveals excellent agreement between inferred and NU-WRF-provided emission magnitudes (R= 0.99, normalized mean bias, NMB = −0.01) and a consistent spatial pattern when comparing emissions for individual grid cells (R=0.88 ± 0.06). We then develop a TROPOMI-based database reporting annual emissions for 39 US cities at a horizontal spatial resolution of 0.05° × 0.05° from 2018 to 2021. This database demonstrates a strong correlation (R= 0.90) with the National Emission Inventory (NEI) but reveals some bias (NMB = −0.24). There are noticeable differences in the spatial patterns of emissions in some cities. Our analysis suggests that uncertainties in TROPOMI-based emissions and potential misallocation of emissions and/or missing sources in bottom-up emission inventories both contribute to these differences.

NOx emissions↗

Ambient-temperature NO oxidation over amorphous CrOx-ZrO 2 mixed oxide catalysts: Significant promoting effect of ZrO 2

A series of novel CrO x -ZrO 2 mixed oxide catalysts are prepared via a sol-gel method. Within a range of Cr/Zr atomic ratios, the mixed oxides maintain high surface area, homogeneous amorphous phases. As compared to CrO x -only catalysts formed using the same method, the addition of zirconia greatly enhances the catalytic performance for ambient-temperature, low-concentration NO oxidation. X-ray Photoelectron Spectroscopy (XPS) and Electron Paramagnetic Resonance (EPR) analyses indicate an electronic effect of ZrO 2 addition to the oxidation state of Cr. That is, ZrO 2 addition induces an increase in surface concentrations of Cr 6+ . Rapid deactivation of a pre-reduced catalyst, coupled with the fact that a deactivated catalyst contains lower concentrations of surface Cr 6+ , provide rather strong evidence for a Mars-van Krevelen NO oxidation mechanism. Such a mechanism is also consistent with in situ DRIFTS observations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Microencapsulation and Electrostatic Processing Method

Methods are provided for forming spherical multilamellar microcapsules having alternating hydrophilic and hydrophobic liquid layers, surrounded by flexible, semi-permeable hydrophobic or hydrophilic outer membranes which can be tailored specifically to control the diffusion rate. The methods of the invention rely on low shear mixing and liquid-liquid diffusion process and are particularly well suited for forming microcapsules containing both hydrophilic and hydrophobic drugs. These methods can be carried out in the absence of gravity and do not rely on density-driven phase separation, mechanical mixing or solvent evaporation phases. The methods include the process of forming, washing and filtering microcapsules. In addition, the methods contemplate coating microcapsules with ancillary coatings using an electrostatic field and free fluid electrophoresis of the microcapsules. The microcapsules produced by such methods are particularly useful in the delivery of pharmaceutical compositions.

Morrison, Dennis R.↗

Development of multifunctional nylon 6,6-based nanocomposites with high electrical and thermal conductivities by scalable melt and dry blending methods for automotive applications

With the advent of intelligent automobile technology, the demand for multifunctional composites with higher electrical and thermal conductivities is increasing. We have herein reported for the first time the effect of polyolester on the dispersion of carbon nanotube (CNT) in the short-carbon fiber (CF)/nylon 6,6 (PA66) composite using a scalable melt-mixing and dry-blending method and its subsequent improvement in electrical and thermal conductivities. Masterbatches were prepared with a higher concentration of CNT (both untreated and polyolester-treated) followed by dry blended with reference composite (30 wt% CF and 10 wt% mineral fiber filled PA66) before making coupons via injection molding. A 500% and 63% improvements in electrical (3.14 S cm -1 ) and thermal conductivities (in-plane) (1.99 W m -1 K -1 ) conductivities were observed by adding 1.5 wt% treated CNT compared to the reference composite. The improvements were even higher than that of untreated CNT due to better dispersion. Furthermore, the electromagnetic shielding effectiveness reached 61 dB for 1.5 wt% treated CNT-filled composite (39% enhancement). In conclusion, these results are significant in imparting multiple functionalities to the automotive composite parts.

36 MATERIALS SCIENCE↗

Phosphate glass matrix composites incorporating trisilanol phenyl polyhedral oligomeric silsesquioxane prepared by viscous flow sintering method with enhanced benefits

The effect of mixing and sintering processes to prepare tin fluorophosphate glass (Pglass) matrix composites incorporating trisilanol phenyl polyhedral oligomeric silsesquioxane (TSP-POSS) was investigated by comparing manual and suspension mixing, one-step and stepwise sintering processes to explore the structure dynamics and physical properties in the composites as a function of the different process conditions used. Energy Dispersive X-ray analysis confirmed optimal homogeneous dispersion of the TSP-POSS molecules in the composites prepared by the suspension method. The observed increase of glass transition temperature and the reduction of non-bridging bonds in the composites are believed to be the reason for the effective dispersion of TSP-POSS molecules in the composites. The chemical reaction between the TSP-POSS and Pglass was strongly influenced by the mixing/dispersion and sintering processes investigated. 13 C cross polarized magic angle spinning (CP MAS) solid state nuclear magnetic resonance (NMR) spectroscopy confirmed the chemical stability of the TSP-POSS during the sintering process at elevated temperatures. In addition, a chemical reaction between the TSP-POSS and Pglass was evidenced by 29 Si CP MAS NMR analysis. Here, this study will provide a better fundamental understanding of the effective dispersion mechanism of the TSP-POSS molecules in the Pglass matrix that will facilitate tailoring the physicochemical properties of the composites with addition of various small concentrations of TSP-POSS for a number of applications where the pure Pglass is not applicable due to the intrinsic properties of the Pglass.

36 MATERIALS SCIENCE↗

The method of lines in analyzing solids containing cracks

A semi-numerical method is reviewed for solving a set of coupled partial differential equations subject to mixed and possibly coupled boundary conditions. The line method of analysis is applied to the Navier-Cauchy equations of elastic and elastoplastic equilibrium to calculate the displacement distributions in various, simple geometry bodies containing cracks. The application of this method to the appropriate field equations leads to coupled sets of simultaneous ordinary differential equations whose solutions are obtained along sets of lines in a discretized region. When decoupling of the equations and their boundary conditions is not possible, the use of a successive approximation procedure permits the analytical solution of the resulting ordinary differential equations. The use of this method is illustrated by reviewing and presenting selected solutions of mixed boundary value problems in three dimensional fracture mechanics. These solutions are of great importance in fracture toughness testing, where accurate stress and displacement distributions are required for the calculation of certain fracture parameters. Computations obtained for typical flawed specimens include that for elastic as well as elastoplastic response. Problems in both Cartesian and cylindrical coordinate systems are included. Results are summarized for a finite geometry rectangular bar with a central through-the-thickness or rectangular surface crack under remote uniaxial tension. In addition, stress and displacement distributions are reviewed for finite circular bars with embedded penny-shaped cracks, and rods with external annular or ring cracks under opening mode tension. The results obtained show that the method of lines presents a systematic approach to the solution of some three-dimensional mechanics problems with arbitrary boundary conditions. The advantage of this method over other numerical solutions is that good results are obtained even from the use of a relatively coarse grid.

Gyekenyesi, John P.↗

Estimating basis functions in massive fields under the spatial mixed effects model

Abstract Spatial prediction is commonly achieved under the assumption of a Gaussian random field by obtaining maximum likelihood estimates of parameters, and then using the kriging equations to arrive at predicted values. For massive datasets, fixed rank kriging using the expectation–maximization algorithm for estimation has been proposed as an alternative to the usual but computationally prohibitive kriging method. The method reduces computation cost of estimation by redefining the spatial process as a linear combination of basis functions and spatial random effects. A disadvantage of this method is that it imposes constraints on the relationship between the observed locations and the knots. We develop an alternative method that utilizes the spatial mixed effects model, but allows for additional flexibility by estimating the range of the spatial dependence between the observations and the knots via an alternating expectation conditional maximization algorithm. Experiments show that our methodology improves estimation without sacrificing prediction accuracy while also minimizing the additional computational burden of extra parameter estimation. The methodology is applied to a temperature dataset archived by the United States National Climate Data Center, with improved results over previous methodology.

Pazdernik, Karl↗

Binder jetting additive manufacturing of silicon carbide ceramics: Development of bimodal powder feedstocks by modeling and experimental methods

A limitation of binder jetting additive manufacturing is the low density of fabricated parts. Mixing powders with different sizes is a promising approach to increase powder bed packing density and, hence, printed part density. However, in previous studies mixed powder feedstock was prepared by trial and error method. In this research, both modeling and experimental methods were used to prepare the bimodal powder feedstocks. Analytical packing model was introduced for irregular powders. A bimodal powder was prepared by mixing two different-sized silicon carbide powders (i.e. coarse and fine) using ball mill, and their tap densities were measured. Silicon carbide plates were printed using the coarse and bimodal powders by a commercial binder jetting system. Results showed that the modeling method could predict the tap density of bimodal powders with high accuracy. The printed parts from bimodal powder achieved higher green densities than those from the unimodal powder.

36 MATERIALS SCIENCE↗

Thermomechanical buckling and postbuckling of multilayered composite panels

A study is made of the thermomechanical buckling and postbuckling responses of flat unstiffened composite panels. The panels are subjected to combined temperature change and applied edge displacement. The analysis is based on a first-order shear deformation, von Karman type nonlinear plate theory. A mixed formulation is used with the fundamental unknowns consisting of the generalized displacements and the stress resultants of the plate. An efficient multiple-parameter reduction method is used in conjunction with mixed finite element models, for determining the stability boundary and postbuckling response. The reduction method is also used for evaluating the sensitivity coefficients which measure the sensitivity of the buckling and postbuckling responses to variations in the different lamination and material parameters of the panel. Numerical results are presented showing the effects of variations in the laminate stacking sequence, fiber orientation, number of layers and aspect ratio of the panels on their thermomechanical buckling and postbuckling responses and their sensitivity coefficients.

Noor, Ahmed K.↗

Mixed-Isotope Labeling with LC-IMS-MS for Characterization of Protein–Protein Interactions by Chemical Cross-Linking

Chemical cross-linking of proteins followed by proteolysis and mass spectrometric analysis of the resulting cross-linked peptides can provide insights into protein structure and protein-protein interactions. However, cross-linked peptides are by necessity of low stoichometry and have different physicochemical properties than linear peptides, routine unambiguous identification of the cross-linked peptides has remained difficult. To address this challenge, we demonstrated the use of liquid chromatography and ion mobility separations coupled with mass spectrometry in combination with a heavy-isotope labeling method. The combination of mixed-isotope cross-linking and ion mobility provided unique and easily interpretable spectral multiplet features for the intermolecular cross-linked peptides. Application of the method to two different homodimeric proteins - SrfN, a virulence factor from Salmonella Typhimurium and SO_2176, a protein of unknown function from Shewanella oneidensis- revealed several cross-linked peptides from both proteins that were identified with a low false discovery rate (estimated using a decoy approach). A greater number of cross-linked peptides were identified using ion mobility drift time information in the analysis than when the data were summed across the drift time dimension before analysis. The identified cross-linked peptides migrated more quickly in the ion mobility drift tube than the unmodified peptides.

59 BASIC BIOLOGICAL SCIENCES↗

Mixed time integration schemes for transient conduction forced-convection analysis

A partition procedure for forced-convection conduction transient problems is presented. Mixed time partitions are defined wherein coupled conduction force-matrix equations are discretized using an implicit integration method, followed by derivation of a mixed time integration technique. Explicit-implicit and explicit-explicit partitions are performed for a stability analysis for transient conditions, e.g., those found in an actively air-cooled engine and airframe structure.

Liu, W. K.↗

Enhanced mixing of a rectangular supersonic jet by natural and induced screech

The influence of shear layer excitation on the mixing of supersonic rectangular jets was studied experimentally. Two methods of excitation were used to control the jet mixing. The first used the natural screech of an underexpanded supersonic jet from a converging nozzle. The level of the screech excitation was controlled by the use of a pair of baffles located to block the acoustic feedback path between the downstream shock structure and the nozzle lip. A screech level variation of over 30 decibels was achieved and the mixing was completely determined by the level of screech attained at the nozzle lip. The second form of self-excitation used the induced screech caused by obstacles or paddles located in the shear layers on either long side of the rectangular jet. With sufficient immersion of the paddles intense jet mixing occurred and large flapping wave motion was observed using a strobed focused Schlieren system. Each paddle was instrumented with a total pressure tap and strain gages to determine the pressure and drag force on the square cross-section paddle. Considerable drag was observed in this initial exploratory study. Future studies using alternate paddle geometries will be conducted to maximize jet mixing with minimum drag.

Rice, Edward J.↗

Development of random geometry capability in RMC code for explicit analysis of polytype particle/pebble - 18493

Monte Carlo method plays an important role in accurate simulation of High Temperature Gas-Cooled Reactors (HTR) and molten salt reactors, owing to its advantages of the flexible geometry modeling and the use of continuous-energy nuclear cross sections. For the innovative design of pebble bed, prism HTRs and molten salt reactors, there may be more than one kind of particles or pebbles in the system, such as the burnable poison particles, graphite pebbles or fuel pebbles with different enrichments. Different treatments have been used to deal with the double-heterogeneous geometry of these reactors. In some researches, the particle distributions in stochastic media are assumed the regular lattice, while in the others, the explicit packing methods such as Random Sequential Addition (RSA) and Discrete Element Method (DEM) are used, by generating the random coordinates of the particles/pebbles. However, traditional geometry with repeated structure has difficulties in explicit modeling polytype particle/pebble, due to the arbitrary packing fractions of different kinds of particles or pebbles. Although, packing methods such as Random Sequential Addition (RSA) and Discrete Element Method (DEM) could solve the polytype particle/pebble problems to some extent, but these methods are troublesome in geometry modeling and time consuming. In this paper, a new Random Universe Geometry method was developed and implemented in Monte Carlo code RMC, for explicit analysis of polytype particle/pebble in double heterogeneous geometry systems, such as HTRs and molten salt reactors. This method was applied to constructed mixed particles/pebbles problems and also simplified HTR-10 full core problem to test the feasibility, and the results show that the random geometry modeling can provide explicit packing fraction of different kinds of particles or pebbles. The results are also compared with that calculated by RSA method and regular structure, and agree quite well. This work would provide an effective tool for the innovative design of pebble bed, prism HTRs and molten salt reactors with polytype particles or pebbles using Monte Carlo method. (authors)

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗