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DOE OSTI2016

Response to Extreme Temperatures of Mesoporous Silica MCM-41: Porous Structure Transformation Simulation and Modification of Gas Adsorption Properties

In this paper, molecular dynamics (MD) and Monte Carlo (MC) simulations were applied together for the first time to reveal the porous structure transformation mechanisms of mesoporous silica MCM-41 subjected to temperatures up to 2885 K. Silica was experimentally characterized to inform the models and enable prediction of changes in gas adsorption/separation properties. MD simulations suggest that the pore closure process is activated by a collective diffusion of matrix atoms into the porous region, accompanied by bond reformation at the surface. Degradation is kinetically limited, such that complete pore closure is postponed at high heating rates. We experimentally observe decreased gas adsorption with increasing temperature in mesoporous silica heated at fixed rates, due to pore closure and structural degradation consistent with simulation predictions. Applying the Kissinger equation, we find a strong correlation between the simulated pore collapse temperatures and the experimental values which implies an activation energy of 416 ± 17 kJ/mol for pore closure. MC simulations give the adsorption and selectivity for thermally treated MCM-41, for N 2 , Ar, Kr, and Xe at room temperature within the 1–10 000 kPa pressure range. Relative to pristine MCM-41, we observe that increased surface roughness due to decreasing pore size amplifies the difference of the absolute adsorption amount differently for different adsorbate molecules. In particular, we find that adsorption of strongly interacting molecules can be enhanced in the low-pressure region while adsorption of weakly interacting molecules is inhibited. Finally, this then results in higher selectivity in binary mixture adsorption in mesoporous silica.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1993

Flow interaction experiment. Volume 1: Aerothermal modeling, phase 2

An experimental and computational study is reported for the flow of a turbulent jet discharging into a rectangular enclosure. The experimental configurations consisting of primary jets only, annular jets only, and a combination of annular and primary jets are investigated to provide a better understanding of the flow field in an annular combustor. A laser Doppler velocimeter is used to measure mean velocity and Reynolds stress components. Major features of the flow field include recirculation, primary and annular jet interaction, and high turbulence. A significant result from this study is the effect the primary jets have on the flow field. The primary jets are seen to create statistically larger recirculation zones and higher turbulence levels. In addition, a technique called marker nephelometry is used to provide mean concentration values in the model combustor. Computations are performed using three levels of turbulence closures, namely k-epsilon model, algebraic second moment (ASM), and differential second moment (DSM) closure. Two different numerical schemes are applied. One is the lower-order power-law differencing scheme (PLDS) and the other is the higher-order flux-spline differencing scheme (FSDS). A comparison is made of the performance of these schemes. The numerical results are compared with experimental data. For the cases considered in this study, the FSDS is more accurate than the PLDS. For a prescribed accuracy, the flux-spline scheme requires a far fewer number of grid points. Thus, it has the potential for providing a numerical error-free solution, especially for three-dimensional flows, without requiring an excessively fine grid. Although qualitatively good comparison with data was obtained, the deficiencies regarding the modeled dissipation rate (epsilon) equation, pressure-strain correlation model, and the inlet epsilon profile and other critical closure issues need to be resolved before one can achieve the degree of accuracy required to analytically design combustion systems.

Nikjooy, M.↗

NASA NTRS1993

Flow interaction experiment. Volume 2: Aerothermal modeling, phase 2

Nikjooy, M.↗

DOE OSTI2015

Evaluating convective parameterization closures using cloud‐resolving model simulation of tropical deep convection

Abstract Closure is an important component of a mass flux‐based convective parameterization scheme, and it determines the amount of convection with the aid of a large‐scale variable (closure variable) that is sensitive to convection. In this study, we have evaluated and quantified the relationship between commonly used closure variables and convection for a range of global climate model (GCM) horizontal resolutions, taking convective precipitation and mass flux at 600 hPa as measures for deep convection. We have used cloud‐resolving model simulation data to create domain averages representing GCM horizontal resolutions of 128 km, 64 km, 32 km, 16 km, 8 km, and 4 km. Lead‐lag correlation analysis shows that except moisture convergence and turbulent kinetic energy, none of the other closure variables evaluated in this study show any relationship with convection for the six subdomain sizes. It is found that the correlation between moisture convergence and convective precipitation is largest when moisture convergence leads convection. This correlation weakens as the subdomain size decreases to 8 km or smaller. Although convective precipitation and mass flux increase with moisture convergence at a given subdomain size, as the subdomain size increases, the rate at which they increase becomes smaller. This suggests that moisture convergence‐based closure should scale down the predicted mass flux for a given moisture convergence as GCM resolution increases.

Suhas, E.↗

DOE OSTI2021

Charge radii in covariant density functional theory: A global view

A systematic global investigation of differential charge radii has been performed within the CDFT framework for the first time. Theoretical results obtained with conventional covariant energy density functionals and the separable pairing interaction of Tian et al. [Phys. Lett. B 676, 44 (2009)] are compared with experimental differential charge radii in the regions of the nuclear chart in which available experimental data crosses the neutron shell closures at N=28,50,82, and 126. The analysis of absolute differential radii of different isotopic chains and their relative properties indicate clearly that such properties are reasonably well described in model calculations in the cases when the mean-field approximation is justified. However, while the observed clusterization of differential charge radii of different isotopic chains is well described above the N=50 and N=126 shell closures, it is more difficult to reproduce it above the N=28 and N=82 shell closures because of possible deficiencies in the underlying single-particle structure. The impact of the latter has been evaluated for spherical shapes and it was shown that the relative energies of the single-particle states and the patterns of their occupation with increasing neutron number have an appreciable impact on the evolution of the δ$\langle$r2$\rangle$N,N' values. These factors also limit the predictive power of model calculations in the regions of high densities of the single-particle states of different origin. It is shown that the kinks in the charge radii at neutron shell closures are due to the underlying single-particle structure and due to weakening or collapse of pairing at these closures. The regions of the nuclear chart in which the correlations beyond mean field are expected to have an impact on charge radii are indicated; the analysis shows that the assignment of a calculated excited prolate minimum to the experimental ground state allows us to understand the trends of the evolution of differential charge radii with neutron number in many cases of shape coexistence even at the mean-field level. It is usually assumed that pairing is a dominant contributor to odd-even staggering (OES) in charge radii. Our analysis paints a more complicated picture. It suggests a new mechanism in which the fragmentation of the single-particle content of the ground state in odd-mass nuclei due to particle-vibration coupling provides a significant contribution to OES in charge radii.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

NASA NTRS1985

A study of Reynolds-stress closure model

A hybrid model of the Reynolds stress closure was developed. This model was tested for various sizes of step flow, and the computed Reynolds stress behavior was compared with experimental data. The third order closure model was reviewed. Transport equations for the triple velocity correlation were developed and implemented in a numerical code to evaluate the behavior of the triple velocity products in various regions of the flow field including recirculating, reattaching, and redeveloping flow domains.

Amano, R. S.↗

DOE OSTI2019

Relating Convection to GCM Grid-Scale Fields Using Cloud-Resolving Model Simulation of a Squall Line Observed during MC3E Field Experiment

In this study, a WRF (Weather Research and Forecasting) model is used as a cloud-resolving model to simulate a squall line observed on 20 May 2011 in the Southern Great Plains (SGP) of the United States. The model output is then used to examine the relationships between convective precipitation and coarse-grained variables averaged over a range of subdomain sizes equivalent to various global climate model horizontal resolutions. The objective is to determine to what extent convection within the subdomains can be related to these “large-scale” variables, thus that they can potentially serve as closure in convective parameterization. Results show that convective precipitation is well correlated with the vertical velocity at 500 hPa, column integrated moisture convergence and CAPE change due to large-scale advective forcing (dCAPE) for various subdomain sizes, but the correlation decreases with decreasing subdomain size. dCAPE leads convective precipitation for all subdomain sizes examined; however, the lead time decreases with decreasing subdomain size. Moisture convergence leads convective precipitation for subdomain sizes greater than 32 km but has no lead time for smaller subdomain sizes. Mid-tropospheric vertical velocity has no lead time or slightly lags convective precipitation. The lead/lag composite analysis with respect to maximum precipitation time indicates that peaks of large-scale variables increase with decreasing subdomain size. The peaks of 500 hPa vertical velocity and column integrated moisture convergence occur at the same time as maximum precipitation, but maximum dCAPE leads maximum precipitation by twelve minutes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1995

Applications of direct numerical simulation of turbulence in second order closures

This paper discusses two methods of developing models for the rapid pressure-strain correlation term in the Reynolds stress transport equation using direct numerical simulation (DNS) data. One is a perturbation about isotropic turbulence, the other is a perturbation about two-component turbulence -- an extremely anisotropic turbulence. A model based on the latter method is proposed and is found to be very promising when compared with DNS data and other models.

Shih, Tsan-Hsing↗

NASA NTRS1989

Turbulence kinetic energy equation for dilute suspensions

A multiphase turbulence closure model is presented which employs one transport equation, namely the turbulence kinetic energy equation. The proposed form of this equation is different from the earlier formulations in some aspects. The power spectrum of the carrier fluid is divided into two regions, which interact in different ways and at different rates with the suspended particles as a function of the particle-eddy size ratio and density ratio. The length scale is described algebraically. A mass/time averaging procedure for the momentum and kinetic energy equations is adopted. The resulting turbulence correlations are modeled under less retrictive assumptions comparative to previous work. The closures for the momentum and kinetic energy equations are given. Comparisons of the predictions with experimental results on liquid-solid jet and gas-solid pipe flow show satisfactory agreement.

Abou-Arab, T. W.↗

NASA NTRS1988

I-Xe systematics in LL chondrites

A stepwise heating analysis of Ar and Xe data from five neutron-irradiated whole rock LL chondrites (Soko Banja, Alta Ameen, Tuxtuac, Guidder, and Olivenza) is presented, emphasizing the complicated thermal history of ordinary chondrites. None of the present meteorites show a well-defined (Ar-40)-(Ar-39) apparent age plateau comprised of more than two release fractions. Most of the samples are found to yield well-defined high-temperature correlations between Xe-129/Xe-130 and Xe-128/Xe-130, and thus determinations of I-129/I-127 and Xe-129/Xe-130 at the time of isotopic closure for Xe. As in the case of other ordinary chondrites, the I-Xe systematics for LL chondrites correlate neither with a metamorphic grade nor with chronologies based opon other methods.

Bernatowicz, T. J.↗

NASA NTRS1975

A B-B-G-K-Y framework for fluid turbulence

A kinetic theory for fluid turbulence is developed from the Liouville equation and the associated BBGKY hierarchy. Real and imaginary parts of Fourier coefficients of fluid variables play the roles of particles. Closure is achieved by the assumption of negligible five-coefficient correlation functions and probability distributions of Fourier coefficients are the basic variables of the theory. An additional approximation leads to a closed-moment description similar to the so-called eddy-damped Markovian approximation. A kinetic equation is derived for which conservation laws and an H-theorem can be rigorously established, the H-theorem implying relaxation of the absolute equilibrium of Kraichnan. The equation can be cast in the Fokker-Planck form, and relaxation times estimated from its friction and diffusion coefficients. An undetermined parameter in the theory is the free decay time for triplet correlations. Some attention is given to the inclusion of viscous damping and external driving forces.

Montgomery, D.↗

NASA NTRS1988

A numerical method for computing unsteady 2-D boundary layer flows

A numerical method for computing unsteady two-dimensional boundary layers in incompressible laminar and turbulent flows is described and applied to a single airfoil changing its incidence angle in time. The solution procedure adopts a first order panel method with a simple wake model to solve for the inviscid part of the flow, and an implicit finite difference method for the viscous part of the flow. Both procedures integrate in time in a step-by-step fashion, in the course of which each step involves the solution of the elliptic Laplace equation and the solution of the parabolic boundary layer equations. The Reynolds shear stress term of the boundary layer equations is modeled by an algebraic eddy viscosity closure. The location of transition is predicted by an empirical data correlation originating from Michel. Since transition and turbulence modeling are key factors in the prediction of viscous flows, their accuracy will be of dominant influence to the overall results.

Krainer, Andreas↗

NASA NTRS2015

Transonic Investigation of Two-Dimensional Nozzles Designed for Supersonic Cruise

An experimental and computational investigation has been conducted to determine the off-design uninstalled drag characteristics of a two-dimensional convergent-divergent nozzle designed for a supersonic cruise civil transport. The overall objectives were to: (1) determine the effects of nozzle external flap curvature and sidewall boattail variations on boattail drag; (2) develop an experimental data base for 2D nozzles with long divergent flaps and small boattail angles and (3) provide data for correlating computational fluid dynamic predictions of nozzle boattail drag. The experimental investigation was conducted in the Langley 16-Foot Transonic Tunnel at Mach numbers from 0.80 to 1.20 at nozzle pressure ratios up to 9. Three-dimensional simulations of nozzle performance were obtained with the computational fluid dynamics code PAB3D using turbulence closure and nonlinear Reynolds stress modeling. The results of this investigation indicate that excellent correlation between experimental and predicted results was obtained for the nozzle with a moderate amount of boattail curvature. The nozzle with an external flap having a sharp shoulder (no curvature) had the lowest nozzle pressure drag. At a Mach number of 1.2, sidewall pressure drag doubled as sidewall boattail angle was increased from 4deg to 8deg. Reducing the height of the sidewall caused large decreases in both the sidewall and flap pressure drags. Summary

Capone, Francis J.↗

DOE OSTI2016

Effects of cumulus parameterization closures on simulations of summer precipitation over the continental United States

This study examines the effects of five cumulus closure assumptions on simulations of summer precipitation in the continental U.S. by utilizing an ensemble cumulus parameterization (ECP) that incorporates multiple alternate closure schemes into a single cloud model formulation. Results demonstrate that closure algorithms significantly affect the summer mean, daily frequency and intensity, and diurnal variation of precipitation, with strong regional dependence. Overall, the vertical velocity (W) closure produces the smallest summer mean biases, while the moisture convergence (MC) closure most realistically reproduces daily variability. Both closures have advantages over others in simulating U.S. daily rainfall frequency distribution, though both slightly overestimate intense rain events. The MC closure is superior at capturing summer rainfall amount, daily variability, and heavy rainfall frequency over the Central U.S., but systematically produces wet biases over the North American Monsoon (NAM) region and Southeast U.S., which can be reduced by using the W closure. The instability tendency (TD) and the total instability adjustment (KF) closures are better at capturing observed diurnal signals over the Central U.S. and the NAM, respectively. The results reasonably explain the systematic behaviors of several major cumulus parameterizations. A preliminary experiment combining two optimal closures (averaged moisture convergence and vertical velocity) in the ECP scheme significantly reduced the wet (dry) biases over the Southeast U.S. in the summer of 1993 (2003), and greatly improved daily rainfall correlations over the NAM. Further improved model simulation skills may be achieved in the future if optimal closures and their appropriate weights can be derived at different time scales based on specific climate regimes.

Qiao, Fengxue↗

DOE OSTI2016

A Study of Physics-Informed Deep Learning for System Fluid Dynamics Closures

The sub-grid-scale (SGS) physics models, or so-called closure relations (CR), are essential in thermal-fluid modeling and simulation codes, ranging from large-eddy simulation to system-level thermo-fluid dynamic problems. While details vary, all thermo-fluid codes solve coupled mass-momentum-energy conservation partial differential equations (PDE). Traditionally, the analytical form of closure models has to be known, and then we calibrate the model using data from a set of applicable experiments. Characteristically, it takes long effort to gain insights and mechanistic understanding needed for developing closure models. Such a model is a compact form of data. The long time required for new model development limits the pace of model application while dealing with new geometries, new coolants or system conditions, particularly in newly designed systems. Alternative to mechanistic and semi-analytical models, it is possible to discover the pattern of closure relations by applying the modern machine learning methods to the body of relevant experimental data. Deep learning (DL) is a relatively new branch in the machine learning family, and a major breakthrough has been achieved since Hinton introduces a fast algorithm to efficiently train a feed-forward neural network (NN) with multilayer perceptrons. Generally, any NN with more than two layers is considered as deep learning, and it contains a large number of hyper-parameters to achieve pattern recognition or regression for complex datasets. Hornik shows that multilayer NN is compatible with universal approximation theorem. There is no constraint for a multilayer NN to capture the properties of any measurable information. This capability makes DL attractive for closure models in a system thermal-hydraulic code. As system geometry and/or operating conditions change, new physical experiments (increasingly sophisticated) are conducted to support evaluation and revision of closure models. Such a so-called data-driven modeling relaxes the structural form of system codes to directly assimilate data instead of hard-wiring the model to pre-calibrated correlations. The objective of this research is to enable cost-effective development of a DL-based closure that reflects the data. The previous work on applying machine learning techniques to fluid dynamics focused on statistical learning with basic NN from direct numerical simulations (DNS) dataset. In the present work, we show that DL-based closure models can cause the fluid calculation to diverge if multilayer NN is used. To address the issue, we investigate conditions by which the DL-based closure models work compatibly, stably, and effectively with PDE-constrained forward prediction problems. Optimally meeting the compatibility conditions constitutes a physics-informed deep learning (PIDL) strategy. We refer to this process as PDE-constrained machine learning or PDE-ML. To develop the technical basis for PDE-ML using DL-based fluid dynamics closure, numerical experiments are performed for manufactured problems of increasing complexity. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2023

Neural networks for large eddy simulations of wall-bounded turbulence: numerical experiments and challenges

Here, we examine the application of neural network-based methods to improve the accuracy of large eddy simulations of incompressible turbulent flows. The networks are trained to learn a mapping between flow features and the subgrid scales, and applied locally and instantaneously—in the same way as traditional physics-based subgrid closures. Models that use only the local resolved strain rate are poorly correlated with the actual subgrid forces obtained from filtering direct numerical simulation data. We see that highly accurate models in a priori testing are inaccurate in forward calculations, owing to the preponderance of numerical errors in implicitly filtered large eddy simulations. A network that accounts for the discretization errors is trained and found to be unstable in a posteriori testing. We identify a number of challenges that the approach faces, including a distribution shift that affects networks that fail to account for numerical errors.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2019

First M87 Event Horizon Telescope Results. III. Data Processing and Calibration

We present the calibration and reduction of Event Horizon Telescope (EHT) 1.3 mm radio wavelength observations of the supermassive black hole candidate at the center of the radio galaxy M87 and the quasar 3C 279, taken during the 2017 April 5–11 observing campaign. These global very long baseline interferometric observations include for the first time the highly sensitive Atacama Large Millimeter/submillimeter Array (ALMA); reaching an angular resolution of 25 μas, with characteristic sensitivity limits of ~1 mJy on baselines to ALMA and ~10 mJy on other baselines. The observations present challenges for existing data processing tools, arising from the rapid atmospheric phase fluctuations, wide recording bandwidth, and highly heterogeneous array. In response, we developed three independent pipelines for phase calibration and fringe detection, each tailored to the specific needs of the EHT. The final data products include calibrated total intensity amplitude and phase information. They are validated through a series of quality assurance tests that show consistency across pipelines and set limits on baseline systematic errors of 2% in amplitude and 1° in phase. The M87 data reveal the presence of two nulls in correlated flux density at ~3.4 and ~8.3 Gλ and temporal evolution in closure quantities, indicating intrinsic variability of compact structure on a timescale of days, or several light-crossing times for a few billion solar-mass black hole. These measurements provide the first opportunity to image horizon-scale structure in M87.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS1974

Analysis of two-dimensional free turbulent mixing

The observed large reduction in spreading rate of adiabatic high-Mach-number free turbulent shear layers has been predicted successfully for the first time by a mean turbulent energy closure method using a new model for a specified pressure-dilitation correlation. A physical mechanism that produces this correlation has been hypothesized based on an eddy shock wave concept. This hypothesis indicates that the correlation would act like a turbulence energy sink or source according to whether the transverse gradients of mean Mach number and mean density have the same or opposite signs, respectively.

Oh, Y. H.↗