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DOE OSTI2020

Interface learning in fluid dynamics: Statistical inference of closures within micro–macro-coupling models

Many complex multiphysics systems in fluid dynamics involve using solvers with varied levels of approximations in different regions of the computational domain to resolve multiple spatiotemporal scales present in the flow. The accuracy of the solution is governed by how the information is exchanged between these solvers at the interface and several methods have been devised for such coupling problems. In this article, we construct a data-driven model by spatially coupling a microscale lattice Boltzmann method (LBM) solver and macroscale finite difference method (FDM) solver for reaction-diffusion systems. The coupling between the micro-macro solvers has one to many mapping at the interface leading to the interface closure problem, and we propose a statistical inference method based on neural networks to learn this closure relation. The performance of the proposed framework in a bifidelity setting partitioned between the FDM and LBM domain shows its promise for complex systems where analytical relations between micro-macro solvers are not available.

42 ENGINEERING↗

NASA NTRSDate not supplied

Performance of Coupled Physics Solvers for Multidisciplinary Hypersonic Flow Simulations on Several Classes of Computer Architectures

The application of hypersonic flow simulation tools to realistic flight scenarios will require the coupling of multiple physical effects to the baseline fluid dynamics. Such multiphysics effects can include the aerooelastic response of the airframe or engine components, dynamic transport of atmospheric particles, the deformation of solid-fluid interfaces that can ablate, pyrolyze, or erode, as well as a host of other processes, all of which are governed by unique sets of physical equations and models. Coupling multiple (and potentially disparate) physics solvers to a robust compressible flow solver poses additional challenges related to the stability, performance and scalability of the combined solver. The choices made during the software design process can therefore lead to a variation in simulation efficiency across different computer architectures. In this paper, we will consider two representative multiphysics hypersonic flow scenarios: the interaction of solid particulates with the flow field created by a hypersonic lifting body and the aerooelastic deformation of a model airframe under high-Mach-number flow conditions. For these simulations we explore the behavior of several hypersonic simulation tools, including Kestrel, FUN3D, US3D, and JENRE multiphysics framework, on several high performance computing systems containing various CPU and GPU architectures.

architecture↗

DOE OSTI2022

Quantifying transport and electrocatalytic reaction processes in a gastight rotating cylinder electrode reactor via integration of Computational Fluid Dynamics modeling and experiments

Understanding the complexity of the multiple processes of mass, momentum, charge, and heat transport, and how these affect reaction kinetics at the electrode/electrolyte interface is one of the major challenges in the field of energy and catalysis. The rapid and rational scale-up of electrocatalytic systems to industrial scales require a detailed understanding of nonlinear transport-reaction processes, accessible only through the building of multi-physics models that capture with high fidelity the complexity of real-world devices. The gastight rotating cylinder electrode (RCE) reactor is a promising lab-scale tool that can decouple transport from intrinsic kinetics to generate data for first-principle models useful in the design of industrial, electrochemical reactors. Computational Fluid Dynamics (CFD) studies have previously been used to investigate the bulk flow in RCE reactors for simple corrosion and electroplating processes. However, the quantification of changes in local concentration within the viscous layer where catalysis takes place requires capturing the correct flow conditions inside the hydrodynamic boundary layer near the surface of the electrode. Further, this requires simulations with spatial resolution in the nm and μm scale and temporal resolutions between ms and s scales that are similar to the timescales for reactions on the electrode surface. In this study, experimental electrocatalysis is combined with CFD modeling to elucidate and parameterize the hydrodynamics in a gastight RCE reactor. CFD simulations of the electrochemical ferricyanide reduction reaction under mass transport limited conditions are used to evaluate the validity of the CFD model parameters by comparing calculated dimensionless mass transport descriptors to dimensionless correlations obtained experimentally. Justifications for assumptions and details of the simulation methods used in this study are presented to provide a detailed understanding of the effect that each model parameter has on the ability to accurately simulate electrocatalysis in RCE systems. The simulation methodology reported here is a first step towards the development of multi-scale models for the study of transport dependent electrocatalytic processes, such as the electrochemical transformation of CO 2 to fuels and chemicals.

42 ENGINEERING↗

DOE OSTI2020

The Role of Subsurface Flow on Evapotranspiration: A Global Sensitivity Analysis

Abstract Water resources are impacted by water‐energy balance fluxes at the land surface, most notably evapotranspiration ( ET ), the largest component of surface energy balance. While integrated hydrologic models show promise in quantifying the nonlinear dynamics at this interface, the model results are plagued by parametric uncertainties. Given the high computational demand of running multiple parameter spaces of these models, little is known about how these uncertainties propagate into land surface processes. In this work, we perform a global sensitivity analysis by computing Sobol and AMAE indices using a surrogate model constructed with a polynomial chaos expansion to assess the impacts of the subsurface physical properties on ET . We do so by modeling a semisynthetic test case. Our results show that the effects of vertical hydraulic conductivity, porosity, and the water retention curve parameter Van Genuchten α mainly control ET . However, we note that while evaporation ( E ) shows behavior similar to the ET with high sensitivity to the parameters controlling the flow in the unsaturated zone, transpiration ( T ) is very sensitive to the saturated zone parameters and groundwater flow, especially during periods without rain. Our results also show that heterogeneities in land cover impact the flow in the saturated zone. Furthermore, our work demonstrates that reduced‐order models can be developed to make integrated models more accessible for rigorous sensitivity analyses and calibration purposes.

Maina, Fadji Zaouna↗

DOE OSTI2013

Light Water Reactor Sustainability Program Support and Modeling for the Boiling Water Reactor Station Black Out Case Study Using RELAP and RAVEN

The existing fleet of nuclear power plants is in the process of extending its lifetime and increasing the power generated. In order to evaluate the impact of these two factors on the safety of the plant, the Risk Informed Safety Margin Characterization (RISMC) project aims to provide insight to decision makers through a series of simulations of the plant dynamics for different initial conditions (e.g., probabilistic analysis and uncertainty quantification). This report focuses, in particular, on the impact of power uprate on the safety of a boiled water reactor system. The case study considered is a loss of off-site power followed by the loss of diesel generators, i.e., a station black out (SBO) event. Analysis is performed by using a thermo-hydraulic code, i.e. RELAP-5, and a stochastic analysis tool currently under development at INL, i.e. RAVEN. Starting from the event tree models contained in SAPHIRE, we built the input file for RELAP-5 that models in great detail system dynamics under SBO conditions. We also interfaced RAVEN with RELAP-5 so that it would be possible to run multiple RELAP-5 simulation runs by changing specific keywords of the input file. We both employed classical statistical tools, i.e. Monte-Carlo, and more advanced machine learning based algorithms to perform uncertainty quantification in order to quantify changes in system performance and limitations as a consequence of power uprate. We also employed advanced data analysis and visualization tools that helped us to correlate simulation outcome such as maximum core temperature with a set of input uncertain parameters. Results obtained gave a detailed overview of the issues associated to power uprate for a SBO accident scenario. We were able to quantify how timing of safety related events were impacted by a higher reactor core power. Such insights can provide useful material to the decision makers to perform risk-infomed safety margins management.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

NASA NTRS2004

Advances in Software Tools for Pre-processing and Post-processing of Overset Grid Computations

Recent developments in three pieces of software for performing pre-processing and post-processing work on numerical computations using overset grids are presented. The first is the OVERGRID graphical interface which provides a unified environment for the visualization, manipulation, generation and diagnostics of geometry and grids. Modules are also available for automatic boundary conditions detection, flow solver input preparation, multiple component dynamics input preparation and dynamics animation, simple solution viewing for moving components, and debris trajectory analysis input preparation. The second is a grid generation script library that enables rapid creation of grid generation scripts. A sample of recent applications will be described. The third is the OVERPLOT graphical interface for displaying and analyzing history files generated by the flow solver. Data displayed include residuals, component forces and moments, number of supersonic and reverse flow points, and various dynamics parameters.

Chan, William M.↗

DOE OSTI2015

ON THE TEMPORAL EVOLUTION OF SPICULES OBSERVED WITH IRIS, SDO, AND HINODE

Spicules are ubiquitous, fast moving jets observed off-limb in chromospheric spectral lines. Combining the recently launched Interface Region Imaging Spectrograph with the Solar Dynamics Observatory and Hinode, we have a unique opportunity to study spicules simultaneously in multiple passbands and from a seeing free environment. This makes it possible to study their thermal evolution over a large range of temperatures. A recent study showed that spicules appear in several chromospheric and transition region spectral lines, suggesting that spicules continue their evolution in hotter passbands after they fade from Ca ii H. In this follow-up paper, we answer some of the questions that were raised in the introductory study. In addition, we study spicules off-limb in C ii 1330 Å for the first time. We find that Ca ii H spicules are more similar to Mg ii 2976 Å spicules than initially reported. For a sample of 54 spicules, we find that 44% of Si iv 1400 Å spicules are brighter toward the top; 56% of the spicules show an increase in Si iv emission when the Ca ii H component fades. We find several examples of spicules that fade from passbands other than Ca ii H, and we observe that if a spicule fades from a passband, it also generally fades from the passbands with lower formation temperatures. We discuss what these new, multi-spectral results mean for the classification of type I and II spicules.

36 MATERIALS SCIENCE↗

NASA NTRS1993

Experimental object-level strategic control with cooperating manipulators

This article presents the high-level control module and user interface of the Dynamic and Strategic Control of Cooperating Manipulators (DASCCOM) project at Stanford University's Aerospace Robotics Laboratory. In addition to cooperative dynamic control, DASCCOM incorporates real-time vision-ased feedback, a novel strategic programming technique, and an iconic 'object-only' graphical user interface. By focusing on the vertical integration problem, we are examining not only these subsystems, but also their interfaces and interactions. The control system implements a multilevel hierarchical structure interconnected via a real-time network. At the highest level, a mouse-driven graphical user interface allows an operator to direct the activities of the system conceptually. Strategic command is provided by an event-driven finite state machine. This methodology provides a powerful yet flexible technique for managing concurrent system interactions. The dynamic controller implements object impedance control - an extension of Neville Hogan's impedance control concept to cooperative multiple-arm manipulation of a single object. This article concentrates on user interfacing techniques and strategic programming capabilities. These modules allow the user to directly specify conceptual object relationships. Experimental results are presented, showing the system locating and identifying a moving object, 'catching' it, and performing a simple cooperative assembly. Each of these operations is executed autonomously, with only object-level task-specification direction from a remote operator.

Schneider, Stanley A.↗

NASA NTRS1995

Numerical Simulations of High Enthalpy Pulse Facilities

Axisymmetric flows within shock tubes and expansion tubes are simulated including the effects of finite rate chemistry and both laminar and turbulent boundary layers. The simulations demonstrate the usefulness of computational fluid dynamics for characterizing the flows in high enthalpy pulse facilities. The modeling and numerical requirements necessary to simulate these flows accurately are also discussed. Although there is a large body of analysis which explains and quantifies the boundary layer growth between the shock and the interface in a shock tube, there is a need for more detailed solutions. Phenomena such as thermochemical nonequilibrium. or turbulent transition behind the shock are excluded in the assumptions of Mirels' analysis. Additionally there is inadequate capability to predict the influence of the boundary layer on the expanded gas behind the interface. Quantifying the gas in this region is particularly important in expansion tubes because it is the location of the test gas. Unsteady simulations of the viscous flow in shock tubes are computationally expensive because they must follow features such as a shock wave over the length of the facility and simultaneously resolve the small length scales within the boundary layer. As a result, efficient numerical algorithms are required. The numerical approach of the present work is to solve the axisymmetric gas dynamic equations using an finite-volume formulation where the inviscid fluxes are computed with a upwind TVD scheme. Multiple species equations are included in the formulation so that finite-rate chemistry can be modeled. The simulations cluster grid points at the shock and interface and translate this clustered grid with these features to minimize numerical errors. The solutions are advanced at a CFL number of less than one based on the inviscid gas dynamics. To avoid limitations on the time step due to the viscous terms, these terms are treated implicitly. This requires a block tri-diagonal matrix inversion along each line of cells normal to the wall. The cost of this inversion is more than offset by the larger allowable time step. The source terms representing the finite-rate chemical kinetics are also treated implicitly. An algebraic turbulence model for compressible flow is used. The flow in a low pressure shock tube is computed and the results are compared with Mirels'analysis. The driven gas is nitrogen at 70 Pa, and the incident shock speed is approximately 2.9 km/sec so that there is little dissociation. The simulations include a laminar boundary layer and are run until the limiting flow regime is achieved. At this limit, the shock and interface travel at the same velocity because the amount of driven gas between these two features remains the same: the mass flow across the shock is equal to the mass of gas being entrained at the interface by the boundary layer. Simulations with several grids are presented to establish the grid independence of the solution, Good agreement is achieved between Mirels' correlations and the computations. This is expected since the flow conditions are chosen to be consistent with the assumptions used in Mirels' analysis. This comparison adds credibility to the numerical approach and highlights some of the differences between the theory and the detailed simulations. In addition, simulations of the HYPULSE expansion tube are presented for two operating conditions and the computations are compared to experimental data. The operating gas for both cases is nitrogen. One test condition is at a total enthalpy of 15.2 MJ/Kg and a relatively low pressure of 2 kPa. This case is characterized by a laminar boundary layer and significant chemical nonequilibrium. in the acceleration gas. The second test condition is at a total enthalpy of 10.2 MJ/Kg and a pressure of 38 kPa and is characterized by a turbulent boundary layer. The simulations compare well with experiment and reveal that the nonuniformity in pressure observed during the test time is related to variations in the boundary layer displacement thickness.

Wilson, Gregory J.↗

DOE OSTI2017

Demonstration of repeatability in a high-energy-density planar shear mixing layer experiment

On laser-driven platforms the assumption of experiment repeatability is particularly important due to a typically low data acquisition rate that doesn’t often allow for data redundancy. If the platform is repeatable, then measurements of the repeatable dynamics from multiple experiments can be treated as measurements of the same system. In high-energy-density hydrodynamic instability experiments the interface growth is assumed to be one of the repeatable aspects of the system. In this paper we demonstrate the repeatability of the instability growth in the counter-propagating shear experiment at the OMEGA laser facility, where the instability growth is characterized by the tracer layer thickness or mix-width evolution. Furthermore, in our previous experiment campaigns we have assumed the instability growth was repeatable enough to identify trends, but in this work we explicitly show that the mix-width measurements for nominally identical experiments are repeatable within the measurement error bars.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2018

Building energy simulation coupled with CFD for indoor environment: A critical review and recent applications

This paper presents a comprehensive review of the open literature on motivations, methods and applications of linking stratified airflow simulation to building energy simulation (BES). First, we reviewed the motivations for coupling prediction models for building energy and indoor environment. This review classified various exchanged data in different applications as interface data and state data, and found that choosing different data sets may lead to varying performance of stability, convergence, and speed for the co-simulation. Second, our review shows that an external coupling scheme is substantially more popular in implementations of co-simulation than an internal coupling scheme. The external coupling is shown to be generally faster in computational speed, as well as easier to implement, maintain and expand than the internal coupling. Third, the external coupling can be carried out in different data synchronization schemes, including static coupling and dynamic coupling. In comparison, the static coupling that performs data exchange only once is computationally faster and more stable than the dynamic coupling. However, concerning accuracy, the dynamic coupling that requires multiple times of data exchange is more accurate than the static coupling. Furthermore, the review identified that the implementation of the external coupling can be achieved through customized interfaces, middleware, and standard interfaces. The customized interface is straightforward but may be limited to a specific coupling application. The middleware is versatile and user-friendly but usually limited in data synchronization schemes. The standard interface is versatile and promising, but may be difficult to implement. Current applications of the co-simulation are mainly energy performance evaluation and control studies. Finally, we discussed the limitations of the current research and provided an overview for future research.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2025

Nonlinear Topological Photonics: Capturing Nonlinear Dynamics and Optical Thermodynamics

Combining multiple optical resonators or engineering dispersion of complex media has provided an effective method for demonstrating topological physics controlling photons in unprecedented ways such as unidirectional light propagation and spatially localized modes between an interface or on a corner. Further, adding nonlinear responses to those topological photonic systems has enabled achieving diverse phases of photons in both space and time, allowing for more functionalities in photonic devices that provide a new playground for studying dynamic features of nonlinear topological systems. However, most methods for describing nonlinear topological photonic systems rely on linear topological theories, making it challenging to accurately characterize the topology of nonlinear systems. Thus, substantial efforts have focused on rigorously describing nonlinear topological phases and developing effective tools to analyze nonlinear topological effects. Meanwhile, coupled multimode optical waveguides with nonlinear dynamic responses provide an excellent platform for the statistical description of photons, opening a new paradigm called “optical thermodynamics”. This review will introduce the basic concepts of nonlinear topological photonics and the recent development of theoretical approaches focusing on data-driven approaches for creating phase diagrams as well as the spectral localizer framework and the pseudospectrum method for understanding optical nonlinearities in topological systems. In addition, the new concept of optical thermodynamics will be introduced with some recent theoretical works.

Topological photonics↗

DOE OSTI2023

Heterogeneous microstructural evolution during hydrodynamic penetration of a high-velocity copper microparticle impacting copper

Microparticle hydrodynamic penetration (HDP) may be associated with the erosion regime in cold spray processing and other high-velocity impact events. Here, in an experimental approach where we can individually launch particles and study the impact sites, we explore copper microparticles impacted on copper substrates at velocities above 900 m/s where HDP begins. We lift cross-sectional lamellae from the impact sites with a focused-ion beam for further microstructural characterization using electron backscatter diffraction and scanning transmission electron microscopy. Due to the gradients of strain, strain rate, and temperature associated with HDP, heterogeneous microstructures result. The structural evolution processes observed include deformation twinning and multiple dislocation-mediated grain recrystallization mechanisms—geometric dynamic recrystallization (gDRX), discontinuous DRX (dDRX), and meta DRX (mDRX). The higher strains at the interface lead to the most significant structural changes and complex mechanisms. In contrast, there is a gradient to more conventional dislocation plasticity away from the interface (on either the particle or substrate side). Here, these microstructural observations are consistent with the deformation map for copper and extend the observations of impact-induced recrystallization across new regimes of behavior.

Cold spray process↗

DOE OSTI2014

Effectiveness of organoclays as compatibilizers for multiphase polymer blends – A sustainable route for the mechanical recycling of co-mingled plastics

We prepare and characterize multiphase systems in which small amounts of recycled polymer, namely polyethylene terephtalate (PET) ground from waste bottles, are dispersed in a co-continuous blend of high-density polyethylene (HDPE) and polypropylene (PP). Some of such ternary systems are also filled with plate-like clay nanoparticles with different polarities, in order to assess their influence on the morphology and mechanical behaviour of the blends. On the basis of preliminary wettability considerations and inspections by means of scanning electron microscopy (SEM), the PET is found to preferentially locate within the PP phase. Such a positioning is desirable in order to minimize the presence of multiple interfaces, which is one of the major issues in the recycling process of co-mingles plastics. By means of SEM, dynamic-mechanical analysis and tensile tests we show that the addition of a filler with low polarity, which locates at the PET-matrix interface, has relevant implications on the structure and properties of the ternary systems, refining their morphology at the micro-scale and enhancing their high-temperature mechanical behaviour.

36 MATERIALS SCIENCE↗

DOE OSTI2017

Optimisation of dynamic reactive power sources using mesh adaptive direct search

Dynamic reactive power sources can be used to effectively mitigate the fault-induced delayed voltage recovery and transient voltage instability issues. When many var sources need to be installed at planned locations, optimisation of their sizes is a complicated non-linear optimisation problem due to its non-convexity and the dependence of the constraint on time-series trajectories of post-fault voltages. Solving this optimal sizing problem needs to utilise both a non-linear optimisation solver and a power system differential-algebraic equation solver. This study proposes a new approach for solving this problem under both a single contingency and multiple contingencies by using the mesh adaptive direct search algorithm interfaced with a power system simulator. The proposed approach is validated by case studies on a North American Eastern Interconnection model to optimise the sizes of planned STATCOMs against critical contingencies.

Huang, Weihong↗

DOE OSTI2014

An Optimization Framework for Dynamic Hybrid Energy Systems

A computational framework for the efficient analysis and optimization of dynamic hybrid energy systems (HES) is developed. A microgrid system with multiple inputs and multiple outputs (MIMO) is modeled using the Modelica language in the Dymola environment. The optimization loop is implemented in MATLAB, with the FMI Toolbox serving as the interface between the computational platforms. Two characteristic optimization problems are selected to demonstrate the methodology and gain insight into the system performance. The first is an unconstrained optimization problem that optimizes the dynamic properties of the battery, reactor and generator to minimize variability in the HES. The second problem takes operating and capital costs into consideration by imposing linear and nonlinear constraints on the design variables. The preliminary optimization results obtained in this study provide an essential step towards the development of a comprehensive framework for designing HES.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2018

Photoisomerization Dynamics in a Densely Packed Optically Transformable Azobenzene Monolayer

Molecular monolayers that can be reconfigured through the use of external stimuli promise to enable the creation of interfaces with precisely selected dynamically adjustable physical and electronic properties with potential impact ranging from electronics to energy storage. Azobenzene-containing molecular monolayers have multiple stable molecular conformations but face a challenging nanoscale problem associated with understanding the basic mechanisms of reconfiguration. Time-resolved X-ray reflectivity studies show that the reconfiguration of a densely packed rhenium–azobenzene monolayer occurs in a period of many seconds. Finally, the degree of reconfiguration from trans to cis forms depends on the integrated UV fluence and has kinetics that are consistent with a mechanism in which the transformation occurs through the nucleation and growth of nanoscale two-dimensional regions of the cis isomer.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Effect of the Segmental Structure of Thermoplastic Polyurethane (Hardness) on the Interfacial Adhesion of Textile-Grade Carbon Fiber Composites

In polymer composites, the fiber–matrix interface is primarily influenced by the surface treatment of the fibers and polymer morphology. Previous studies have investigated the effect of surface treatment of carbon fiber on the mechanical properties of the resulting composites. However, very few studies have explored the chemical structural modification of polymer effect on the fiber–matrix adhesion. In this work, the interfaces of soft thermoplastic polyurethane (S-TPU) and hard-segmented TPU (H-TPU) were investigated through surface, thermal, and mechanical characterization. A textile-grade carbon fiber (TCF) with 1% concentration of epoxy sizing (an emerging material for nonaerospace applications with 450 K filament tows) was used as a reinforcement to investigate the structure–property relationship at the interface. Atomic force microscopy results showed 39% higher surface roughness for S-TPU than for H-TPU. X-ray photoelectron spectroscopy results revealed a 550% increase in C=O content, which can provide multiple hydrogen bonding networks in H-TPU, and these C=O bonds can produce a strong chemical bond at the fiber–matrix interface. Additionally, dynamic mechanical analysis and differential scanning calorimetry results confirmed the presence of hydrogen bonding that enhances the cross-linked density by 232% in H-TPU compared to S-TPU. The improved mechanical properties of H-TPU composites, such as flexural, impact and tensile by 30, 50, and 130% compared to S-TPU composites, prove that the crystallinity and hydrogen bonding significantly increase the load bearing capacity due to the strong interface. The mechanical properties of TCF–TPU composites validate the formation of chemical bonds through a nucleophilic addition reaction at the interface and improve the bond strength of the composites. Thus, tailoring the polyurethane structure broadens the performance of segmented TPU in conjunction with TCF reinforcement, which has implications for cost-effective, high-strength composites.

36 MATERIALS SCIENCE↗