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At least 1,153 records · Page 64

Understanding and Improving Energy Efficiency of Regional Mobility Systems Leveraging System-Level Data

Increased congestion required urban Americans to travel 6.8 billion hours more and purchase 3.1 billion gallons of fuel for a congestion cost of $\$$153 billion, according to the 2019 Urban Mobility Report. How to effectively manage the regional mobility system and improve the energy efficiency presents a big challenge to public agencies. Recent years have witnessed massive multi-jurisdictional multi-modal system-level data from various sources, which provides an unprecedented opportunity to improve the mobility system and its energy efficiency. However, implications of system-level data for mobility and energy efficiency are unclear. Those system-level data sets are siloed, spatially and temporally sparse, biased, not unified, and lacking of insights for system management. Consequently, there is a real need to acquire, fuse, mine and learn from multi-source system-level data to prepare public agencies to deal more effectively with large-scale energy efficiency modeling, management and planning. This project proposes to intensively review inexpensive, replicable and openly-accessible data from multi-modal systems, develop a data-driven system-level modeling framework enabled and validated by data, identify the energy inefficiencies of mobility systems from infrastructure, vehicles, passenger systems, and quantify the benefits of system-level strategies to improve mobility/energy efficiency. In addition, this research develops models to effectively estimate energy consumption and emissions from various types of vehicles on the roadway networks, with high granularity and high fidelity. Traditional models often heavily rely on aggregated infrastructure or vehicle/passenger data, for example, the census survey, land-use, and traffic counts of one or several classes, which may lead to research gaps considering the emerging vehicle technologies. Those models do not contain individual vehicular information. We propose an integrated data-driven method that combines multiple network modeling components, featuring the utilization of state-wide vehicle registration data. The additional vehicle registration data improve the model performance, and produce high-resolution vehicle-specific estimates of emissions and network performance metrics. Two case studies on the Pittsburgh and Philadelphia regional network show that the proposed method can efficiently and effectively estimate the emissions of a large-scale network, and provide valuable information for evaluating common management strategies.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

HPC-Driven Modeling with ML-Based Surrogates for Magnon-Photon Dynamics in Hybrid Quantum System

Here, we introduce a hybrid computational framework that merges HPC-based numerical solvers with physics-informed ML surrogates for efficient modeling of magnon-photon interactions. By running short-duration, high-fidelity Maxwell-LLG simulations and feeding their results into an ML model, we substantially cut simulation time while achieving accurate predictions across larger spatiotemporal domains.

Accuracy↗

Badhwar-O'Neill 2011 Galactic Cosmic Ray Model Update and Future Improvements

The Badhwar-O'Neill Galactic Cosmic Ray (GCR) Model based on actual GCR measurements is used by deep space mission planners for the certification of microelectronic systems and the analysis of radiation health risks to astronauts in space missions. The BO GCR Model provides GCR flux in deep space (outside the earth's magnetosphere) for any given time from 1645 to present. The energy spectrum from 50 MeV/n - 20 GeV/n is provided for ions from hydrogen to uranium. This work describes the most recent version of the BO GCR model (BO'11). BO'11 determined the GCR flux at a given time applying an emperical time delay function to past sunspot activity. We describe the GCR measurement data used in the BO'11 update - modern data from BESS, PAMELA, CAPRICE, and ACE emphasized more than the older balloon data used for the previous BO model (BO'10). We look at the GCR flux for the last 24 solar minima and show how much greater the flux was for the cycle 24 minimum in 2010. The BO'11 Model uses the traditional, steady-state Fokker-Planck differential equation to account for particle transport in the heliosphere due to diffusion, convection, and adiabatic deceleration. It assumes a radially symmetrical diffusion coefficient derived from magnetic disturbances caused by sunspots carried outward by a constant solar wind. A more complex differential equation is now being tested to account for particle transport in the heliosphere in the next generation BO model. This new model is time-dependent (no longer a steady state model). In the new model, the dynamics and anti-symmetrical features of the actual heliosphere are accounted for so emperical time delay functions will no longer be required. The new model will be capable of simulating the more subtle features of modulation - such as the Sun's polarity and modulation dependence on gradient and curvature drift. This improvement is expected to significantly improve the fidelity of the BO GCR model. Preliminary results of its performance will be presented.

O'Neill, Pat M.↗

Modeling Magnetic Disk Wind State Transitions in Black Hole X-Ray Binaries

We analyze three prototypical black hole X-ray binaries, 4U 1630–472, GRO J1655–40, and H1743–322, in an effort to systematically understand the intrinsic state transition of the observed accretion disk winds between wind-on and wind-off states by utilizing state-of-the-art Chandra/HETGS archival data from multi-epoch observations. We apply our magnetically driven wind models in the context of magnetohydrodynamic(MHD)calculations to constrain(1)their global density slope(p),(2)their density (n17) at the foot point of the inner most launching radius, and(3)the abundances of heavier elements(AFe,S,Si). Incorporating the MHD winds into xstar photoionization calculations in a self-consistent manner, we create a library of synthetic absorption spectra given the observed X-ray continua. Our analysis clearly indicates a characteristic bimodal transition of multi-ion X-ray winds; i.e., the wind density gradient is found to steepen(fro mp∼1.2–1.4 to∼1.4–1.5)while its density normalization declines as the source transitions from the wind-onto the wind-off state. The model implies that the ionized wind remains physically present even in the wind-off state, despite its apparent absence in the observed spectra. Super solar abundances for heavier elements are also favored. Our global multi-ion wind models, taking into account soft X-ray ions as well as Fe K absorbers, show that the internal wind condition plays an important role in wind transitions besides photoionization changes. Simulated XRISM/Resolve and Athena/X-IFU spectra are presented to demonstrate a high fidelity of the multi-ion wind model for a better understanding of these powerful ionized winds in the coming decades

Keigo Fukumura↗

BISON Capability, Validation and Demonstration for Reactivity-Initiated Accidents

Reactivity Initiated Accidents (RIA) are design basis accidents that could have adverse impacts on the core coolability. In the unlikely event that sufficient reactivity is inserted into the reactor core by the ejected/dropped control rod, prompt energy deposition into the fuel can occur, which when sufficiently high can lead to fuel rod failure or, at large energy deposition levels, expulsion of UO2 fragments or molten UO2 material from the fuel rod. This results in a release of fission product and fuel into the coolant and has the potential to compromise core coolability and threatening the pressure boundary of the primary coolant system. The design basis RIA is one of the industry challenging problems that the CASL aimed to address; the CASL RIA Challenge Problem Charter [1] states, ?The Pressurized Water Reactor (PWR) Rod Ejection Accident (REA) and Boiling Water Reactor (BWR) Control Rod Drop Accident (CRDA) are postulated accidents with consequences that are important to nuclear safety (fuel rod integrity and core coolability). Currently each reload core design must be analyzed to meet regulatory acceptance criteria. The goal of CASLs ModSim capability for RIA is to model the event at a higher fidelity, with validation to existing tests, to better model the transient neutronics and the progression of the fuel and cladding thermal-mechanical behavior. These improved analytical capabilities can be used to better inform reload core design, limits on fuel assembly discharge burnup, restrictions on placement of fuel in the reactor, control rod insertion limits, operating margin, and performance sensitivities.? In support of that charter, BISON, the fuel performance code has been used to demonstrate the simulation of thermal-mechanical behavior of LWR fuels during a reactivity-initiated accident. The combination of mechanical, thermal, and thermal-hydraulic phenomena all present during an RIA makes a multi-physics code such as BISON a valuable tool for modeling these scenarios. This paper will highlight many of the activities associated with BISON relevant to reactivity-initiated accident capability development and validation efforts. These efforts have been performed under both CASL and the Nuclear Energy Advanced Modeling and Simulation (NEAMS) programs.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

A machine learning approach to predict thermal expansion of complex oxides

Although it is of scientific and practical importance, the state-of-the-art of predicting the thermal expansion of oxides over broad temperature and composition ranges by physics-based atomistic simulations is currently limited to qualitative agreements. We present an emerging machine learning (ML) approach to accurately predict the thermal expansion of cubic oxides with a dataset consisting of experimentally measured lattice parameters while using the metal cation polyhedron and temperature as descriptors. High-fidelity ML models that can accurately predict temperature- and composition-dependent lattice parameters of cubic oxides with isotropic thermal expansions have been successfully trained. The ML-predicted thermal expansions of oxides not included in the training dataset have shown good agreement with available experiments. The limitations of the current approach and challenges to go beyond cubic oxides with isotropic thermal expansion are also briefly discussed.

36 MATERIALS SCIENCE↗

Cold ion beam in a storage ring as a platform for large-scale quantum computers and simulators: Challenges and directions for research and development

The purpose of this paper is to evaluate the possibility of constructing a large-scale storage-ring-type ion-trap system capable of storing, cooling, and controlling a large number of ions as a platform for scalable quantum computing (QC) and quantum simulations. In such a trap, the ions form a crystalline beam moving along a circular path with a constant velocity determined by the frequency and intensity of the cooling lasers. In this paper, we consider a large leap forward in terms of the number of ions that serve as qubits in QC, from fewer than 100 available in state of the art linear ion-trap devices today to an order of 10 5 crystallized ions in the storage-ring setup. This new trap design unifies two different concepts: the storage rings of charged particles and the linear ion traps used for QC and mass spectrometry. In this paper, we use the language of particle accelerators to discuss the ion state and dynamics. We outline the differences between the above concepts, analyze challenges of the large ring with a revolving chain of ions, and propose goals for the research and development required to enable future quantum computers with 1000 times more qubits than available today. The challenge of creating such a large-scale quantum system while maintaining the necessary coherence of the qubits and the high fidelity of quantum logic operations is significant. Performing analog quantum simulations may be an achievable initial goal for such a device. Quantum calculations and simulations of complex quantum systems will move forward both the fundamental science and the applied research. Nuclear and particle physics, many-body quantum systems, lattice gauge theories, and nuclear structure calculations are just a few examples in which a large-scale quantum simulation system will become a very powerful tool to move forward our understanding of nature.

36 MATERIALS SCIENCE↗

Dynamic performance of an aero-assist spacecraft - AFE

Dynamic performance of the Aero-assist Flight Experiment (AFE) spacecraft was investigated using a high-fidelity 6-DOF simulation model. Baseline guidance logic, control logic, and a strapdown navigation system to be used on the AFE spacecraft are also modeled in the 6-DOF simulation. During the AFE mission, uncertainties in the environment and the spacecraft are described by an error space which includes both correlated and uncorrelated error sources. The principal error sources modeled in this study include navigation errors, initial state vector errors, atmospheric variations, aerodynamic uncertainties, center-of-gravity off-sets, and weight uncertainties. The impact of the perturbations on the spacecraft performance is investigated using Monte Carlo repetitive statistical techniques. During the Solid Rocket Motor (SRM) deorbit phase, a target flight path angle of -4.76 deg at entry interface (EI) offers very high probability of avoiding SRM casing skip-out from the atmosphere. Generally speaking, the baseline designs of the guidance, navigation, and control systems satisfy most of the science and mission requirements.

Chang, Ho-Pen↗

SDO Delta H Mode Design and Analysis

While on orbit, disturbance torques on a three axis stabilized spacecraft tend to increase the system momentum, which is stored in the reaction wheels. Upon reaching the predefined momentum capacity (or maximum wheel speed) of the reaction wheel, an external torque must be used to unload the momentum. The purpose of the Delta H mode is to manage the system momentum. This is accomplished by driving the reaction wheels to a target momentum state while the attitude thrusters, which provide an external torque, are used to maintain the attitude. The Delta H mode is designed to meet the mission requirements and implement the momentum management plan. Changes in the requirements or the momentum management plan can lead to design changes in the mode. The momentum management plan defines the expected momentum buildup trend, the desired momentum state and how often the system is driven to the desired momentum state (unloaded). The desired momentum state is chosen based on wheel capacity, wheel configuration, thruster layout and thruster sizing. For the Solar Dynamics Observatory mission, the predefined wheel momentum capacity is a function of the jitter requirements, power, and maximum momentum capacity. Changes in jitter requirements or power limits can lead to changes in the desired momentum state. These changes propagate into the changes in the momentum management plan and therefore the Delta H mode design. This paper presents the analysis and design performed for the Solar Dynamics Observatory Delta H mode. In particular, the mode logic and processing needed to meet requirements is described along with the momentum distribution formulation. The Delta H mode design is validated using the Solar Dynamics Observatory High Fidelity simulator. Finally, a summary of the design is provided along with concluding remarks.

Mason, Paul A.↗

Badhwar-O'Neill 2011 Galactic Cosmic Ray Model Update and Future Improvements

The Badhwar-O'Neill Galactic Cosmic Ray (GCR) Model based on actual GR measurements is used by deep space mission planners for the certification of micro-electronic systems and the analysis of radiation health risks to astronauts in space missions. The BO GCR Model provides GCR flux in deep space (outside the earth's magnetosphere) for any given time from 1645 to present. The energy spectrum from 50 MeV/n-20 GeV/n is provided for ions from hydrogen to uranium. This work describes the most recent version of the BO GCR model (BO'11). BO'11 determines the GCR flux at a given time applying an empirical time delay function to past sunspot activity. We describe the GCR measurement data used in the BO'11 update - modern data from BESS, PAMELA, CAPRICE, and ACE emphasized for than the older balloon data used for the previous BO model (BO'10). We look at the GCR flux for the last 24 solar minima and show how much greater the flux was for the cycle 24 minimum in 2010. The BO'11 Model uses the traditional, steady-state Fokker-Planck differential equation to account for particle transport in the heliosphere due to diffusion, convection, and adiabatic deceleration. It assumes a radially symmetrical diffusion coefficient derived from magnetic disturbances caused by sunspots carried onward by a constant solar wind. A more complex differential equation is now being tested to account for particle transport in the heliosphere in the next generation BO model. This new model is time-dependent (no longer a steady state model). In the new model, the dynamics and anti-symmetrical features of the actual heliosphere are accounted for so empirical time delay functions will no longer be required. The new model will be capable of simulating the more subtle features of modulation - such as the Sun's polarity and modulation dependence on the gradient and curvature drift. This improvement is expected to significantly improve the fidelity of the BO GCR model. Preliminary results of its performance will be presented.

O'Neill, Pat M.↗

Low-Reynolds Number Aerodynamics of an 8.9 Percent Scale Semispan Swept Wing for Assessment of Icing Effects

Aerodynamic assessment of icing effects on swept wings is an important component of a larger effort to improve three-dimensional icing simulation capabilities. An understanding of ice-shape geometric fidelity and Reynolds and Mach number effects on the iced-wing aerodynamics is needed to guide the development and validation of ice-accretion simulation tools. To this end, wind-tunnel testing and computational flow simulations were carried out for an 8.9 percent-scale semispan wing based upon the Common Research Model airplane configuration. The wind-tunnel testing was conducted at the Wichita State University 7 by 10 ft Beech wind tunnel from Reynolds numbers of 0.8×10(exp 6) to 2.4×10(exp 6) and corresponding Mach numbers of 0.09 to 0.27. This paper presents the results of initial studies investigating the model mounting configuration, clean-wing aerodynamics and effects of artificial ice roughness. Four different model mounting configurations were considered and a circular splitter plate combined with a streamlined shroud was selected as the baseline geometry for the remainder of the experiments and computational simulations. A detailed study of the clean-wing aerodynamics and stall characteristics was made. In all cases, the flow over the outboard sections of the wing separated as the wing stalled with the inboard sections near the root maintaining attached flow. Computational flow simulations were carried out with the ONERA elsA software that solves the compressible, threedimensional RANS equations. The computations were carried out in either fully turbulent mode or with natural transition. Better agreement between the experimental and computational results was obtained when considering computations with free transition compared to turbulent solutions. These results indicate that experimental evolution of the clean wing performance coefficients were due to the effect of three-dimensional transition location and that this must be taken into account for future data analysis. This research also confirmed that artificial ice roughness created with rapid-prototype manufacturing methods can generate aerodynamic performance effects comparable to grit roughness of equivalent size when proper care is exercised in design and installation. The conclusions of this combined experimental and computational study contributed directly to the successful implementation of follow-on test campaigns with numerous artificial ice-shape configurations for this 8.9 percent scale model.

Aerodynamics↗

Transient uncertainty quantification and Global Sensitivity Analysis of the open-source Molten Chloride Reactor Experiment (MCRE) using GP-PCA surrogate models

Uncertainties in the thermophysical properties of molten salts impact both the steady-state and transient behavior of Molten Salt Reactors (MSRs). In this work, we aim to quantify the influence of such uncertainties on the transient operation of the Molten Chloride Reactor Experiment (MCRE), utilizing the open-source specifications provided for this reactor. Seven representative transient scenarios are considered. For each scenario, we evaluate the impact of thermophysical property uncertainties on four key multiphysics model output variables of interest (VoIs): maximum power density, maximum fuel temperature, maximum reflector temperature, and average fuel velocity magnitude. In addition, we perform a Global Sensitivity Analysis (GSA) by computing Sobol’ indices for the uncertain input parameters to determine their contribution to the variability of each VoI. Conducting GSA is computationally intensive due to the large number of required evaluations of the high-fidelity multiphysics model. To mitigate this cost, we develop a surrogate modeling framework that combines Gaussian Process (GP) regression with Principal Component Analysis (PCA), enabling efficient sample generation for the GSA. Our results show that for energy-related VoIs, thermal conductivity is the dominant contributor to uncertainty. In contrast, for flow-related VoIs, density and dynamic viscosity are the primary sources of uncertainty. The specific heat of the fuel salt was found to play a secondary role in the transient analyses.

42 - ENGINEERING↗

Hybrid quantum simulations with qubits and qumodes on trapped-ion platforms

We explore the feasibility of gate-based hybrid quantum computing using both discrete (qubit) and continuous (qumode) variables on trapped-ion platforms. Trapped-ion systems have demonstrated record one- and two-qubit gate fidelities and long qubit coherence times, while qumodes, which can be represented by the collective vibrational modes of the ion chain, have remained relatively unex- plored for their use in computing. Using numerical simulations, we show that high-fidelity hybrid gates and measurement operations can be achieved for existing trapped-ion quantum platforms. As an exemplary application, we consider quantum simulations of the Jaynes-Cummings-Hubbard model, which is given by a one-dimensional chain of interacting spin and boson degrees of free- dom. Using classical simulations, we study its real-time evolution and develop a suitable variational quantum algorithm for ground state preparation. Furthermore, our results motivate further studies of hybrid quantum computing in this context, which may lead to direct applications in condensed matter and fundamental particle and nuclear physics.

Lower-dimensional field theories↗

FRaZ: A Generic High-Fidelity Fixed-Ratio Lossy Compression Framework for Scientific Floating-point Data

With ever-increasing volumes of scientific floating-point data being produced by high-performance computing applications, significantly reducing scientific floating-point data size is critical, and error-controlled lossy compressors have been developed for years. None of the existing scientific floating-point lossy data compressors, however, support effective fixed-ratio lossy compression. Yet fixed-ratio lossy compression for scientific floating-point data not only compresses to the requested ratio but also respects a user-specified error bound with higher fidelity. In this paper, we present FRaZ: a generic fixed-ratio lossy compression framework respecting user-specified error constraints. The contribution is twofold. (1) We develop an efficient iterative approach to accurately determine the appropriate error settings for different lossy compressors based on target compression ratios. (2) We perform a thorough performance and accuracy evaluation for our proposed fixed-ratio compression framework with multiple state-of-the-art error-controlled lossy compressors, using several real-world scientific floating-point datasets from different domains. Experiments show that FRaZ effectively identifies the optimum error setting in the entire error setting space of any given lossy compressor. While fixed-ratio lossy compression is slower than fixed-error compression, it provides an important new lossy compression technique for users of very large scientific floating-point datasets.

Underwood, Robert↗

Imaging Wavepackets in Real-Space & Disentangling Ultrafast Solvation Dynamics with High-Energy Ultrafast X-ray Scattering

The microscopic information of solute and solute-solvent motions can be measured using ultrafast diffuse x-ray scattering, and compared to molecular dynamics simulations, as demonstrated in studies of solvated molecular systems done in X-ray free-electron lasers. However, for the typical photon energies used in these experiments, the photon momentum transfer range was limited to lower Q values where the signals arising from different parts of the studied system overlap significantly. Recently, this limitation was greatly alleviated by extending the photon energy at the Linac Coherent Light-Source (LCLS), significantly increasing the accessible momentum transfer range. This improvement is transformative for ultrafast diffuse x-ray scattering measurements, enabling for the first time to disentangle the solute scattering difference signal, that persists to higher Q values, from the bulk solvent and solute-solvent cross-terms difference signals. In addition, it enhances the prediction ability of modeling and simulation methods such as the hybrid QM/MM approach. The extended Q range also opens the way to resolve in real-space details regarding coherent wavepackets motions beyond their center-of-mass positions. Here, we present the first results on high-energy (18keV) diffuse x-ray scattering in solution, demonstrating high fidelity time-resolved scattering and analysis of the photoexcited model photocatalysts PtPOP ([Pt2(POP)4]4-), and IrDimen ([Ir2(dimen)4]2+) in several solvents. These complexes provide ideal systems for demonstrating the ability of high-Q ultrafast scattering and QM/MM simulations to decompose ultrafast solvation dynamics into specific changes in the solute-solvent pair distribution function with a particular focus on how electronically excited states change the interaction between the solvent and photo-catalytically active metal sites. We introduce an approach to further utilize the high-energy capability and demonstrate a single-shot ultra-wide-angle X-ray Scattering modality using two perpendicular detectors, spanning a scattering angle range of more than 100 degrees, allowing to extend the accessible momentum transfer range up to Q~14 Å-1. We develop a model-free method to invert the x-ray scattering signals and enable the recovery of multiple pair-density motions that happen simultaneously, allowing us to directly measure in real-space nuclear wavepacket motions. . [1] Natan, Adi. "Real-Space Inversion and Super-Resolution of Ultrafast X-ray Scattering using Natural Scattering Kernels." arXiv preprint arXiv:2107.05576 (2021)

Natan, Adi↗

Addressing deep array effects and impacts to wake steering with the cumulative-curl wake model

Abstract. Wind farm design and analysis heavily rely on computationally efficient engineering models that are evaluated many times to find an optimal solution. A recent article compared the state-of-the-art Gauss-curl hybrid (GCH) model to historical data of three offshore wind farms. Two points of model discrepancy were identified therein: poor wake predictions for turbines experiencing a lot of wakes and wake interactions between two turbines over long distances. The present article addresses those two concerns and presents the cumulative-curl (CC) model. Comparison of the CC model to high-fidelity simulation data and historical data of three offshore wind farms confirms the improved accuracy of the CC model over the GCH model in situations with large wake losses and wake recovery over large inter-turbine distances. Additionally, the CC model performs comparably to the GCH model for single- and fewer-turbine wake interactions, which were already accurately modeled. Lastly, the CC model has been implemented in a vectorized form, greatly reducing the computation time for many wind conditions. The CC model now enables reliable simulation studies for both small and large offshore wind farms at a low computational cost, thereby making it an ideal candidate for wake-steering optimization and layout optimization.

17 WIND ENERGY↗

Simulation of Guidance, Navigation, and Control Systems for Formation Flying Missions

Concepts for missions of distributed spacecraft flying in formation abound. From high resolution interferometry to spatially distributed in-situ measurements, these mission concepts levy a myriad of guidance, navigation, and control (GNC) requirements on the spacecraft/formation as a single system. A critical step toward assessing and meeting these challenges lies in realistically simulating distributed spacecraft systems. The Formation Flying TestBed (FFTB) at NASA Goddard Space Flight Center's (GSFC) Guidance, Navigation, and Control Center is a hardware-in-the-loop simulation and development facility focused on GNC issues relevant to formation flying systems. The FFTB provides a realistic simulation of the vehicle dynamics and control for formation flying missions in order to: (1) conduct feasibility analyses of mission requirements, (2) conduct and answer mission and spacecraft design trades, and (3) serve as a host for GNC software and hardware development and testing. The initial capabilities of the FFTB are based upon an integration of high fidelity hardware and software simulation, emulation, and test platforms developed or employed at GSFC in recent years, including a high-fidelity Global Positioning System (GPS) simulator which has been a fundamental component of the GNC Center's GPS Test Facility. The FFTB will be continuously evolving over the next several years from a tool with capabilities in GPS navigation hardware/software-in-the-loop analysis and closed loop GPS-based orbit control algorithm assessment. Eventually, it will include full capability to support all aspects of multi-sensor, absolute and relative state determination and control, in all (attitude and orbit) degrees of freedom, as well as information management for satellite clusters and constellations. A detailed description of the FFTB architecture is presented in the paper.

Burns, Rich↗

A Posteriori Study of a DNS Database Describing Super critical Binary-Species Mixing

Currently, the modeling of supercritical-pressure flows through Large Eddy Simulation (LES) uses models derived for atmospheric-pressure flows. Those atmospheric-pressure flows do not exhibit the particularities of high densitygradient magnitude features observed both in experiments and simulations of supercritical-pressure flows in the case of two species mixing. To assess whether the current LES modeling is appropriate and if found not appropriate to propose higher-fidelity models, a LES a posteriori study has been conducted for a mixing layer that initially contains different species in the lower and upper streams, and where the initial pressure is larger than the critical pressure of either species. An initially-imposed vorticity perturbation promotes roll-up and a double pairing of four initial span-wise vortices into an ultimate vortex that reaches a transitional state. The LES equations consist of the differential conservation equations coupled with a real-gas equation of state, and the equation set uses transport properties depending on the thermodynamic variables. Unlike all LES models to date, the differential equations contain, additional to the subgrid scale (SGS) fluxes, a new SGS term that is a pressure correction in the momentum equation. This additional term results from filtering of Direct Numerical Simulation (DNS) equations, and represents the gradient of the difference between the filtered pressure and the pressure computed from the filtered flow field. A previous a priori analysis, using a DNS database for the same configuration, found this term to be of leading order in the momentum equation, a fact traced to the existence of high-densitygradient magnitude regions that populated the entire flow; in the study, models were proposed for the SGS fluxes as well as this new term. In the present study, the previously proposed constantcoefficient SGS-flux models of the a priori investigation are tested a posteriori in LES, devoid of or including, the SGS pressure correction term. The present pressure-correction model is different from, and more accurate as well as less computationally intensive than that of the a priori study. The constant-coefficient SGS-flux models encompass the Smagorinsky (SMC), in conjunction with the Yoshizawa (YO) model for the trace, the Gradient (GRC) and the Scale Similarity (SSC) models, all exercised with the a priori study constant coefficients calibrated at the transitional state. The LES comparison is performed with the filtered- and-coarsened (FC) DNS, which represents an ideal LES solution. Expectably, an LES model devoid of SGS terms is shown to be considerably inferior to models containing SGS effects. Among models containing SGS effects, those including the pressure-correction term are substantially superior to those devoid of it. The sensitivity of the predictions to the initial conditions and grid size are also investigated. Thus, it has been discovered that, additional to the atmospheric-pressure models currently used, a new model is necessary to simulate supercritical-pressure flows. This model depends on the thermodynamic characteristics of the chemical species involved.

Bellan, Josette↗