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DOE OSTI2023

Automated Symbolic Upscaling: 1. Model Generation for Extended Applicability Regimes

Abstract In porous media theory, upscaling techniques are fundamental to deriving rigorous Darcy‐scale models for flow and reactive transport in subsurface systems. Due to limitations in classical techniques, a number of ad hoc approaches have been proposed to address physical regimes in which reactive time scales are similar to, or faster than, diffusive time scales. In Part 1 of this two part series, we present a strategy for expanding the applicability of classical homogenization theory by generalizing the assumed closure form. We detail the implementation of this strategy on two reactive mass transport problems with moderately reactive physics. The strategy produces nontrivial homogenized models with emergent terms and effective parameters that couple reactive, diffusive, and advective transport. The differences in equation forms between the macroscopic and pore‐scale descriptions advise caution to further studies where the forms of macroscopic equations are assumed, as opposed to rigorously derived. Numerical validation is provided for each problem to show that the error estimates of homogenization theory are satisfied, and to justify the implemented strategy. In Part 2, the presented strategy is automated using symbolic computing to expedite its implementation.

Pietrzyk, Kyle↗

DOE OSTI2021

An Enhanced Virtual Crack Closure Technique for Stress Intensity Factor Calculation along Arbitrary Crack Fronts and the Application in Hydraulic Fracturing Simulation

The virtual crack closure technique (VCCT) is widely used for calculating energy release rates along crack fronts and modeling the propagation of cracks in solid materials. Although the VCCT formulation for smooth crack fronts has been sufficiently addressed in the literature, the application of VCCT to a nonsmoothed crack front with sharp corners warrants further investigation. In this study, we describe an enhanced VCCT to calculate energy release rates and stress intensity factors for cracks with arbitrary shapes in 3D domains discretized on structured grids. The formulations of the enhanced VCCT were developed and implemented into a multiphysics simulation environment capable of simulating crack propagation in the framework of linear elastic fracture mechanics. Comparisons with existing analytical/numerical solutions and other VCCT approaches were performed to verify the enhanced VCCT in terms of SIF calculation along nonsmoothed crack fronts. We then applied the enhanced VCCT to a hydraulically driven penny-shaped fracture problem to further demonstrate its capability to simulate nonsmoothed fracture propagation.

02 PETROLEUM↗

DOE OSTI2020

Safety Functions and Features, Events and Processes for the E-Area Performance Assessment

The DOE Technical Standard, “Disposal Authorization Statement and Tank Closure Documentation,” (DOE 2017) recommends the use of safety functions and features, events and processes (FEPs) to support development of conceptual models and identification of scenarios to be considered in a performance assessment (PA). The FEP process provides a means to describe how a PA considers and addresses the factors that could influence the performance of key barriers. Understanding the roles of barriers in terms of limiting migration helps to focus on how changes in the system could lead to a situation where those roles cannot be fulfilled and there is the potential for compromised performance. The FEPs screening and review process was used to identify FEPs that are relevant for the EArea Low-Level Waste Facility (LLWF) and specifically those FEPs that could have a detrimental impact on the effectiveness of a given safety function. For this PA, a default list of FEPs developed at the International Atomic Energy Agency (IAEA 2004) and an approach implemented for PAs at the Hanford and Idaho sites (Mehta et al. 2016, DOE-ID 2019) are used to identify processes and events that could influence the effectiveness of a given safety function for the E-Area LLWF (e.g., subsidence can impact the safety function of the cover system and lead to increased infiltration). The Hanford and Idaho PAs represent two of the most recent applications of this approach. The PA evaluates the potential impacts of changes in performance of different features of the system and demonstrates that the safety functions represent multiple and redundant barriers. Barrier analyses, assuming a safety function is not present, also test the robustness of the system in the event of the loss of one or more safety functions. Such evaluations also support a qualitative illustration of the concept of defense in depth. The safety concept for closure of the E-Area LLWF (generically referred to as “E-Area”) encompasses a variety of different features (i.e., administrative controls, natural site features, and engineered barriers) that reduce the potential impacts on human health and the environment from the residual waste that will remain after closure. These features can be represented as a collection of safety functions acting independently and as a system to provide for overall safety. In some applications, there have been attempts to assign numerical expectations to specific safety functions, but that is not the intent in this case. The concept of safety functions is used more qualitatively in two ways for this PA: 1. To illustrate the robustness of the E-Area design, operational practices and closure approach by documenting features that are and are not credited in different modeling cases. 2. To identify the roles of the different features and potential processes and events that could compromise the performance of safety features and need to be considered when developing the modeling approach. This report addresses both safety functions and FEPs for the E-Area PA.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

NASA NTRS1989

On the modelling of scalar and mass transport in combustor flows

Results are presented of a numerical study of swirling and nonswirling combustor flows with and without density variations. Constant-density arguments are used to justify closure assumptions invoked for the transport equations for turbulent momentum and scalar fluxes, which are written in terms of density-weighted variables. Comparisons are carried out with measurements obtained from three different axisymmetric model combustor experiments covering recirculating flow, swirling flow, and variable-density swirling flow inside the model combustors. Results show that the Reynolds stress/flux models do a credible job of predicting constant-density swirling and nonswirling combustor flows with passive scalar transport. However, their improvements over algebraic stress/flux models are marginal. The extension of the constant-density models to variable-density flow calculations shows that the models are equally valid for such flows.

Nikjooy, M.↗

NASA NTRS2001

Modeling and Test Data Analysis of a Tank Rapid Chill and Fill System for the Advanced Shuttle Upper Stage (ASUS) Concept

The Advanced Shuttle Upper Stage (ASUS) concept addresses safety concerns associated .with cryogenic stages by launching empty, and filling on ascent. The ASUS employs a rapid chill and fill concept. A spray bar is used to completely chill the tank before fill, allowing the vent valve to be closed during the fill process. The first tests of this concept, using a flight size (not flight weight) tank. were conducted at Marshall Space Flight Center (MSFC) during the summer of 2000. The objectives of the testing were to: 1) demonstrate that a flight size tank could be filled in roughly 5 minutes to accommodate the shuttle ascent window, and 2) demonstrate a no-vent fill of the tank. A total of 12 tests were conducted. Models of the test facility fill and vent systems, as well as the tank, were constructed. The objective of achieving tank fill in 5 minutes was met during the test series. However, liquid began to accumulate in the tank before it was chilled. Since the tank was not chilled until the end of each test, vent valve closure during fill was not possible. Even though the chill and fill process did not occur as expected, reasonable model correlation with the test data was achieved.

Flachbart, Robin↗

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 NTRS2008

Panel Stiffener Debonding Analysis using a Shell/3D Modeling Technique

A shear loaded, stringer reinforced composite panel is analyzed to evaluate the fidelity of computational fracture mechanics analyses of complex structures. Shear loading causes the panel to buckle. The resulting out -of-plane deformations initiate skin/stringer separation at the location of an embedded defect. The panel and surrounding load fixture were modeled with shell elements. A small section of the stringer foot, web and noodle as well as the panel skin near the delamination front were modeled with a local 3D solid model. Across the width of the stringer fo to, the mixed-mode strain energy release rates were calculated using the virtual crack closure technique. A failure index was calculated by correlating the results with a mixed-mode failure criterion of the graphite/epoxy material. The objective was to study the effect of the fidelity of the local 3D finite element model on the computed mixed-mode strain energy release rates and the failure index.

Krueger, Ronald↗

NASA NTRS2007

Small Scale Response and Modeling of Periodically Forced Turbulence

The response of the small scales of isotropic turbulence to periodic large scale forcing is studied using two-point closures. The frequency response of the turbulent kinetic energy and dissipation rate, and the phase shifts between production, energy and dissipation are determined as functions of Reynolds number. It is observed that the amplitude and phase of the dissipation exhibit nontrivial frequency and Reynolds number dependence that reveals a filtering effect of the energy cascade. Perturbation analysis is applied to understand this behavior which is shown to depend on distant interactions between widely separated scales of motion. Finally, the extent to which finite dimensional models (standard two-equation models and various generalizations) can reproduce the observed behavior is discussed.

Bos, Wouter↗

DOE OSTI2020

Assessing CLUBB PDF Closure Assumptions for a Continental Shallow-to-Deep Convective Transition Case Over Multiple Spatial Scales

Assumed-PDF (probability density function) higher-order turbulence closures (APHOCs) are now widely used for parameterizing boundary layer turbulence and shallow convection in Earth system models (ESMs). A better understanding of the resolution-dependent behavior of APHOCs is essential for improving the performance of next-generation ESMs with intended horizontal resolutions finer than 10 km. In this study, we evaluate the PDF family of Analytic double-Gaussian 1 implemented in Cloud Layers Unified By Binormals (CLUBB) over a range of spatial scales (Dx) from 2 to 100 km. A 120-km-wide large eddy simulation (LES) for a continental convection case during 2016 Holistic Interactions of Shallow Clouds, Aerosols, and Land-Ecosystems (HI-SCALE) field campaign serves as benchmark to evaluate the PDF closure using an off-line approach. We find during the shallow convection period, the CLUBB PDF closure tends to produce positive biases of cloud properties and liquid water flux near cloud base for all scales of analysis. It produces negative biases for these variables near cloud top that are more severe for Dx larger than 25 km. Results show that replacing the CLUBB-parameterized moisture and temperature skewnesses with LES-derived ones can fix most of the biases if clipping of input moments is allowed to prevent the occurrence of unrealizable solutions. Overall, the performance of the PDF closure is better for smaller Dx = 2–5 km than for larger Dx = 50–100 km; for a given grid spacing, it is better when the convective clouds become deeper in the late afternoon. Likely causes for the resolution dependence and implications for improving the PDF closure are discussed.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS1995

Effects of pressure gradients on turbulent premixed flames

The influence of a constant acceleration on a turbulent premixed flame is studied by direct numerical simulation. This acceleration induces a mean pressure gradient across the flame brush, leading to a modification of the turbulent flame structure due to differential buoyancy mechanisms between heavy cold fresh and light hot burnt gases. Such a pressure gradient may be encountered in practical applications in ducted flames. A favorable pressure gradient, i.e. the pressure decreases from unburnt to burnt gases, is found to decrease the flame wrinkling, the flame brush thickness, and the turbulent flame speed. A favorable pressure gradient also promotes counter-gradient turbulent transport. On the other hand, adverse pressure gradients tend to increase the flame brush thickness and turbulent flame speed, and promote classical gradient turbulent transport. The balance equation for the turbulent flux of the Favre averaged progress variable is also analyzed. The first results show that the fluctuating pressure term, cannot be neglected as generally assumed in models. Simple models assuming that a high mean pressure gradient may only be balanced by the cross-dissipation term seem too approximate. This analysis has to be continued to compare simulation data and closure schemes proposed for the transport equation. The analysis developed by Veynante et al.(1995) has been extended to imposed acceleration and mean pressure gradients. A simple model for the turbulent flux is proposed and validated from simulation data. Then, a modified criterion is derived to delineate between counter-gradient and gradient turbulent diffusion. In fact, counter-gradient diffusion may occur in most practical applications, especially for ducted flames.

Veynante, D.↗

NASA NTRS2018

A Dual Spring Modeling Approach for Static and Fatigue Failure Assessments of Carbon/Epoxy Composite Sub-Elements

A dual spring model is developed for the static and fatigue damage predictions of laminates interface in composite structures. Stress concentrations can be induced by the defects formed in the fabrication or service process. A conventional S-N based fatigue damage model may not be accurate to predict the fatigue life of a structure with high stress concentration. With the dual spring model, static delamination failure can be simulated using springs of cohesive type material model while fatigue delamination development can be predicted using linear springs, where the crack driving force is computed based on virtual crack closure technique (VCCT). A Paris law type fatigue growth law with its mode mixity is applied for fatigue crack growth prediction. After verified using benchmark examples, including Double Cantilever Beam (DCB), End-Notched Flexure (ENF) and Mix-Mode Bending (MMB), the proposed dual spring model is applied in the static and fatigue damage prediction of NASA/Boeing sub-elements and UTC sub-elements.

Cui, Xiaodong↗

DOE OSTI2023

Surprising Charge-Radius Kink in the Sc Isotopes at N = 20

For this work, charge radii of neutron deficient 40 Sc and 41 Sc nuclei were determined using collinear laser spectroscopy. With the new data, the chain of Sc charge radii extends below the neutron magic number N=20 and shows a pronounced kink, generally taken as a signature of a shell closure, but one notably absent in the neighboring Ca, K, and Ar isotopic chains. Theoretical models that explain the trend at N=20 for the Ca isotopes cannot reproduce this puzzling behavior.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2024

Scale Separation Effects on Simulations of Plasma Turbulence

Abstract Understanding plasma turbulence requires a synthesis of experiments, observations, theory, and simulations. In the case of kinetic plasmas such as the solar wind, the lack of collisions renders the fluid closures such as viscosity meaningless and one needs to resort to higher-order fluid models or kinetic models. Typically, the computational expense in such models is managed by simulating artificial values of certain parameters such as the ratio of the Alfvén speed to the speed of light ( v A / c ) or the relative mass ratio of ions and electrons ( m i / m e ). Although, typically care is taken to use values as close as possible to realistic values within the computational constraints, these artificial values could potentially introduce unphysical effects. These unphysical effects could be significant at sub-ion scales, where kinetic effects are the most important. In this paper, we use the 10-moment fluid model in the Gkeyll framework to perform controlled numerical experiments, systematically varying the ion–electron mass ratio from a small value down to the realistic proton–electron mass ratio. We show that the unphysical mass ratio has a significant effect on the kinetic range dynamics as well as the heating of both plasma species. The dissipative process for both ions and electrons becomes more compressive in nature, although the ions remain nearly incompressible in all cases. The electrons move from being dominated by incompressive viscous-like heating/dissipation to very compressive heating/dissipation dominated by compressions/rarefactions. While the heating change is significant for the electrons, a mass ratio of m i / m e ∼ 250 captures the asymptotic behavior of electron heating.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS1973

A linear stochastic model of the human operator

A linear stochastic model of the human operator is developed and applied to the problem of piloted control of an aircraft. The pilot and aircraft are modeled as linear time-invariant systems containing both process and measurement noise. The loop closure by the pilot is determined by formulating the problem as an optimal stochastic control problem. The solution to the optimal control problem yields not only the pilot's optimal control output which he uses to control the vehicle, but also the optimal combination of his observations of the vehicle states upon which the pilot bases his control. A method is presented so that, using experimental pilot vehicle data, the cost functional which is minimized in the optimal control problem will be numerically equal to the pilot rating that the pilot would associate with the given vehicle and task.

Durrett, J. C.↗

NASA NTRS1979

Numerical simulation of supersonic cone flow at high angle of attack

A conical symmetry assumption is applied to the full Navier-Stokes equations resulting in an equation set containing time and two coordinate directions as independent variables. The set is integrated by use of a finite difference technique for the particular case of sharp cones at incidence. Solutions are obtained and compared with experiment for auxiliary conditions corresponding to both laminar and turbulent flows. Closure for the turbulent flow case is provided by use of a scalor eddy viscosity model based on the mixing length hypothesis. Modifications to the eddy viscosity model were found which led to excellent surface pressure and surface flow direction agreement for turbulent flow at low supersonic Mach numbers. It is apparent that further work on the turbulence model is necessary for agreement at higher supersonic Mach numbers.

Mcrae, D. S.↗

NASA NTRS1993

Fuel injector: Air swirl characterization aerothermal modeling, phase 2, volume 1

A well integrated experimental/analytical investigation was conducted to provide benchmark quality relevant to a prefilming type airblast fuel nozzle and its interaction with the combustor dome air swirler. The experimental investigation included a systematic study of both single-phase flows that involved single and twin co-axial jets with and without swirl. A two-component Phase Doppler Particle Analyzer (PDPA) was used to document the interaction of single and co-axial air jets with glass beads that simulate nonevaporating spray and simultaneously avoid the complexities associated with fuel atomization processes and attendant issues about the specification of relevant boundary conditions. The interaction of jets with methanol spray produced by practical airblast nozzle was also documented in the spatial domain of practical interest. Model assessment activities included the use of three turbulence models (k-epsilon, algebraic second moment (ASM), and differential second moment (DSM)) for the carrier phase, deterministic or stochastic Lagrangian treatment of the dispersed phase, and advanced numerical schemes. Although qualitatively good comparison with data was obtained for most of the cases investigated, the model deficiencies in regard to modeled dissipation rate transport equation, single length scale, pressure-strain correlation, 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

Fuel Injector: Air swirl characterization aerothermal modeling, phase 2, volume 2

A well integrated experimental/analytical investigation was conducted to provide benchmark quality data relevant to prefilming type airblast fuel nozzle and its interaction with combustor dome air swirler. The experimental investigation included a systematic study of both single-phase flows that involved single and twin co-axial jets with and without swirl. A two-component Phase Doppler Particle Analyzer (PDPA) equipment was used to document the interaction of single and co-axial air jets with glass beads that simulate nonevaporating spray and simultaneously avoid the complexities associated with fuel atomization processes and attendant issues about the specification of relevant boundary conditions. The interaction of jets with methanol spray produced by practical airblast nozzle was also documented in the spatial domain of practical interest. Model assessment activities included the use of three turbulence models (k-epsilon, algebraic second moment (ASM) and differential second moment (DSM)) for the carrier phase, deterministic or stochastic Lagrangian treatment of the dispersed phase, and advanced numerical schemes. Although qualitatively good comparison with data was obtained for most of the cases investigated, the model deficiencies in regard to modeled dissipation rate transport equation, single length scale, pressure-strain correlation, 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 NTRS2003

Subgrid Combustion Modeling for the Next Generation National Combustion Code

In the first year of this research, a subgrid turbulent mixing and combustion methodology developed earlier at Georgia Tech has been provided to researchers at NASA/GRC for incorporation into the next generation National Combustion Code (called NCCLES hereafter). A key feature of this approach is that scalar mixing and combustion processes are simulated within the LES grid using a stochastic 1D model. The subgrid simulation approach recovers locally molecular diffusion and reaction kinetics exactly without requiring closure and thus, provides an attractive feature to simulate complex, highly turbulent reacting flows of interest. Data acquisition algorithms and statistical analysis strategies and routines to analyze NCCLES results have also been provided to NASA/GRC. The overall goal of this research is to systematically develop and implement LES capability into the current NCC. For this purpose, issues regarding initialization and running LES are also addressed in the collaborative effort. In parallel to this technology transfer effort (that is continuously on going), research has also been underway at Georgia Tech to enhance the LES capability to tackle more complex flows. In particular, subgrid scalar mixing and combustion method has been evaluated in three distinctly different flow field in order to demonstrate its generality: (a) Flame-Turbulence Interactions using premixed combustion, (b) Spatially evolving supersonic mixing layers, and (c) Temporal single and two-phase mixing layers. The configurations chosen are such that they can be implemented in NCCLES and used to evaluate the ability of the new code. Future development and validation will be in spray combustion in gas turbine engine and supersonic scalar mixing.

Menon, Suresh↗