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DOE OSTI2017

HPC Institutional Computing Project: W15_lesreactiveflow KIVA-hpFE Development: A Robust and Accurate Engine Modeling Software

KIVA-hpFE is a high performance computer software for solving the physics of multi-species and multiphase turbulent reactive flow in complex geometries having immersed moving parts. The code is written in Fortran 90/95 and can be used on any computer platform with any popular complier. The code is in two versions, a serial version and a parallel version utilizing MPICH2 type Message Passing Interface (MPI or Intel MPI) for solving distributed domains. The parallel version is at least 30x faster than the serial version and much faster than our previous generation of parallel engine modeling software, by many factors. The 5th generation algorithm construction is a Galerkin type Finite Element Method (FEM) solving conservative momentum, species, and energy transport equations along with two-equation turbulent model k-ω Reynolds Averaged Navier-Stokes (RANS) model and a Vreman type dynamic Large Eddy Simulation (LES) method. The LES method is capable modeling transitional flow from laminar to fully turbulent; therefore, this LES method does not require special hybrid or blending to walls. The FEM projection method also uses a Petrov-Galerkin (P-G) stabilization along with pressure stabilization. We employ hierarchical basis sets, constructed on the fly with enrichment in areas associated with relatively larger error as determined by error estimation methods. In addition, when not using the hp-adaptive module, the code employs Lagrangian basis or shape functions. The shape functions are constructed for hexahedral, prismatic and tetrahedral elements. The software is designed to solve many types of reactive flow problems, from burners to internal combustion engines and turbines. In addition, the formulation allows for direct integration of solid bodies (conjugate heat transfer), as in heat transfer through housings, parts, cylinders. It can also easily be extended to stress modeling of solids, used in fluid structure interactions problems, solidification, porous media modeling and magneto hydrodynamics.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2017

Viscous anisotropic hydrodynamics for the Gubser flow

In this work we describe the dynamics of a highly anisotropic system undergoing boost-invariant longitudinal and azimuthally symmetric radial expansion (Gubser flow) for arbitrary shear viscosity to entropy density ratio. We derive the equations of motion of dissipative anisotropic hydrodynamics by applying to this situation the moments method recently derived by Moln´ar et al. (MNR) [1, 2], based on an expansion around an arbitrary anisotropic one-particle distribution function. One requires an additional evolution equation in order to close the conservation laws. This is achieved by selecting the relaxation equation for the longitudinal pressure with a suitable Landau matching condition. As a result one obtains two coupled differential equations for the energy density and the longitudinal pressure which respect the SO (3)q Ⓧ SO (1, 1) Ⓧ Z 2 symmetry of the Gubser flow in the deSitter space. These equations are solved numerically and compared with the predictions of the recently found exact solution of the relaxation-time-approximation Boltzmann equation subject to the same flow. We also compare our numerical results with other fluid dynamical models. As a result we observe that the MNR description of anisotropic fluid dynamics reproduces the space-time evolution of the system than all other currently known hydrodynamical approaches.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2021

Machine Learning Assisted Safety Modeling and Analysis of Advanced Reactors

With the advances in computational power and numerical methods, analysts can now rely on first-principle simulations to predict ultra-fine details in a variety of applications. Advances in machine learning (ML) have produced algorithms that can now learn high-level abstractions via hierarchical models. This project aims to leverage advances in ML techniques and the available high-resolution simulation data to develop a novel modeling and simulation (M\&S) methodology for reactor safety analysis. While application-agnostic ML techniques are available, complex physics constraints need to be incorporated into ML techniques to build ML-based closures for computationally efficient predictive simulations. This project intends to develop a physics-guided data-driven multi-scale methodology for M\&S of advanced reactors. The project focuses on thermal fluid (T/F) phenomena, which play major roles in advanced reactor safety. Specifically, we propose a data-driven coarse-mesh turbulence model based on local flow features for the transient analysis of thermal mixing and stratification in a sodium-cooled fast reactor (SFR). The model has a coarse-mesh setup to ensure computational efficiency, while it is trained by fine-mesh computational fluid dynamics (CFD) data with Reynolds-averaged Navier-Stokes (RANS) turbulence model to ensure accuracy. Three different neural networks are developed and tested for loss-of-flow transients in the hot pool of SFR, i.e. the densely connected convolutional neural network (DCNN), long-short-term-memory network based on proper orthogonal decomposition (POD-LSTM), and the DCNN informed by LSTM (DCNN-LSTM). The performances of these three neural networks are evaluated based on baseline models. The DCNN-LSTM model has been chosen for further hyperparameter optimization. Furthermore, based on a simplified two-dimensional case, uncertainty quantification (UQ) of the developed ML-based closure are investigated with three methods, i.e. Monte Carlo dropout, deep ensemble, and Bayesian neural network. The developed ML-based turbulent viscosity closure relation based on deep ensemble is then integrated into the system analysis module SAM and serves as a term in the conservation equations. Such a SAM-ML based procedure guarantees that the obtained results are consistent with the physical constraints of the thermal-fluid system. The SAM-ML simulation on the same loss-of-flow transient showed comparable accuracy with the CFD simulation but with a much coarser mesh setup. Last but not least, the ML-based closure improvement with the support of higher-fidelity data from large eddy simulation (LES) is discussed. As a first step towards this direction, a baseline LES simulation is performed to obtain comparable data with RANS results. Based on the early results, future investigation on further improving the ML-based closure is discussed. We believe the developed approach that combines scientific machine learning with nuclear system analysis code can benefit the advanced reactor community as more accurate safety analyses will better characterize reactor safety margins and reduce licensing efforts.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

NASA NTRS1977

Light energy conservation processes in Halobacterium halobium cells

Proton pumping driven by light or by respiration generates an electrochemical potential difference across the membrane in Halobacterium halobium. The pH changes induced by light or by respiration in cell suspensions are complicated by proton flows associated with the functioning of the cellular energy transducers. A proton-per-ATP ratio of about 3 is calculated from simultaneous measurements of phosphorylation and the proton inflow. This value is compatible with the chemiosmotic coupling hypothesis. The time course of the light-induced changes in membrane potential indicates that light-driven pumping increases a dark pre-existing potential of about 130 mV only by a small amount (20 to 30 mV). The complex kinetic features of the membrane potential changes do not closely follow those of the pH changes, which suggests that flows of ions other than protons are involved. A qualitative model consistent with the available data is presented.

Bogomolni, R. A.↗

NASA NTRS1995

Analytical studies of hypersonic viscous dissociated flows

This project primarily dealt with integral boundary-layer solution techniques that are directly applicable to the problem of determining aerodynamic heating rates of hypersonic vehicles like X-33 in the vicinity of stagnation points, windward centerlines, and swept-wing leading edges. The analyses include effects of finite-rate gas chemistry across the boundary layer and finite-rate catalysis of atom recombination at the surface. A new approach for combining the insight afforded by integral boundary-layer analysis with comprehensive (and expensive) computational fluid dynamic (CFD) flowfield solutions of the thin-layer Navier-Stokes equations was developed. The approach extracts CFD derived quantities at the wall and at the boundary layer edge for inclusion in a post-processing boundary-layer analysis. The post-processed data base allows a designer at a workstation to ask and answer the following questions: (1) How much does the heating change if one uses a thermal protection system (TPS) with different catalytic properties than was used in the original CFD solution? (2) How does the heating change when one moves the interface of two different TPS materials with different catalytic efficiencies for the purpose of reducing vehicle weight and expense? The answer to the second question is particularly critical, because abrupt changes from low catalytic efficiency to high catalytic efficiency can lead to localized increase in heating which exceeds the usually conservative estimate provided by a fully catalytic wall assumption. A secondary issue that was addressed involves the prediction of heating levels in the vicinity of sharp corners that are transverse to or aligned with the flow. An example of the first case is heating at the edge of the COMET reentry module. An example of the second case is heating along the side edge of a deflected body flap on an SSV. The difficulty of putting grids in the vicinity of such corners with continuously varying metric coefficients causes problems in CFD predictions. A preliminary theory for prediction that says the heating at the corner is X percent of the heating N boundary-layer thicknesses inboard was developed. This will prove useful to analytically evaluate the possible benefits of rounding the edges of these configurations and defining how much rounding is sufficient.

Inger, George R.↗

NASA NTRS1986

Solution of separated flows using a simultaneous iteration technique

Generalization and improvement of an earlier work developed for studying separated flows using boundary layer type equations are presented. The improvements include extensions to a general coordinate system and use of a more general zonal technique for solving the coupled equations. In order to be able to consider arbitrary geometries, second order accurate (in space) conservative differences are generated by considering the integral formulation of the governing equations in a general coordinate system. The general coordinate system is handled in as general a manner as possible to allow for the use of either analytically or numerically generated coordinate systems. A marching procedure was used for solving the Partially Parabolized Navier-Stokes (PPNS) equations in the viscous region coupled in a fully implicit manner with the elliptic inviscid equation. To test the algorithm and compare to other solutions, solutions for flow over a flat plate and flow past the symmetrical 12 percent thick Joukowski airfoil (J012) at zero angle of attack were presented.

Source record↗

NASA NTRS1982

Numerical Solution for Navier-Stokes Equations

Carefully selected blend of computational techniques solves complete set of equations for viscous, unsteady, hypersonic flow in general curvilinear coordinates. New algorithm has tested computation of axially directed flow about blunt body having shape similar to that of such practical bodies as wide-body aircraft or artillery shells. Method offers significant computational advantages because of conservation-law form of equations and because it reduces amount of metric data required.

Warsi, Z. U. A.↗

NASA NTRS1996

Spray Combustion Modeling with VOF and Finite-Rate Chemistry

A spray atomization and combustion model is developed based on the volume-of-fluid (VOF) transport equation with finite-rate chemistry model. The gas-liquid interface mass, momentum and energy conservation laws are modeled by continuum surface force mechanisms. A new solution method is developed such that the present VOF model can be applied for all-speed range flows. The objectives of the present study are: (1) to develop and verify the fractional volume-of-fluid (VOF) cell partitioning approach into a predictor-corrector algorithm to deal with multiphase (gas-liquid) free surface flow problems; (2) to implement the developed unified algorithm in a general purpose computational fluid dynamics (CFD) code, Finite Difference Navier-Stokes (FDNS), with droplet dynamics and finite-rate chemistry models; and (3) to demonstrate the effectiveness of the present approach by simulating benchmark problems of jet breakup/spray atomization and combustion. Modeling multiphase fluid flows poses a significant challenge because a required boundary must be applied to a transient, irregular surface that is discontinuous, and the flow regimes considered can range from incompressible to highspeed compressible flows. The flow-process modeling is further complicated by surface tension, interfacial heat and mass transfer, spray formation and turbulence, and their interactions. The major contribution of the present method is to combine the novel feature of the Volume of Fluid (VOF) method and the Eulerian/Lagrangian method into a unified algorithm for efficient noniterative, time-accurate calculations of multiphase free surface flows valid at all speeds. The proposed method reformulated the VOF equation to strongly couple two distinct phases (liquid and gas), and tracks droplets on a Lagrangian frame when spray model is required, using a unified predictor-corrector technique to account for the non-linear linkages through the convective contributions of VOF. The discontinuities within the sharp interface will be modeled as a volume force to avoid stiffness. Formations of droplets, tracking of droplet dynamics and modeling of the droplet breakup/evaporation, are handled through the same unified predictor-corrector procedure. Thus the new algorithm is non-iterative and is flexible for general geometries with arbitrarily complex topology in free surfaces. The FDNS finite-difference Navier-Stokes code is employed as the baseline of the current development. Benchmark test cases of shear coaxial LOX/H2 liquid jet with atomization/combustion and impinging jet test cases are investigated in the present work. Preliminary data comparisons show good qualitative agreement between data and the present analysis. It is indicative from these results that the present method has great potential to become a general engineering design analysis and diagnostics tool for problems involving spray combustion.

Chen, Yen-Sen↗

NASA NTRS2013

Temperature Stratification in a Cryogenic Fuel Tank

A reduced dynamical model describing temperature stratification effects driven by natural convection in a liquid hydrogen cryogenic fuel tank has been developed. It accounts for cryogenic propellant loading, storage, and unloading in the conditions of normal, increased, and micro- gravity. The model involves multiple horizontal control volumes in both liquid and ullage spaces. Temperature and velocity boundary layers at the tank walls are taken into account by using correlation relations. Heat exchange involving the tank wall is considered by means of the lumped-parameter method. By employing basic conservation laws, the model takes into consideration the major multi-phase mass and energy exchange processes involved, such as condensation-evaporation of the hydrogen, as well as flows of hydrogen liquid and vapor in the presence of pressurizing helium gas. The model involves a liquid hydrogen feed line and a tank ullage vent valve for pressure control. The temperature stratification effects are investigated, including in the presence of vent valve oscillations. A simulation of temperature stratification effects in a generic cryogenic tank has been implemented in Matlab and results are presented for various tank conditions.

stratification↗

NASA NTRS2021

Compact Augmented Spark Igniters for Liquid Rocket Engines

The objective of this dissertation is to characterize augmented spark impinging (torch) igniters. Torch igniters inject propellants into a small prechamber where a spark igniter imparts the activation energy to initiate combustion. The flame stabilizes within the prechamber and exits into the main combustion chamber where it ignites the main flow directly or by mixing with a coaxial flow to create a secondary flame. The underlying phenomena that promote reliable ignition are multifaceted and required a broad scope of investigations. Initial efforts focused on spark discharges across an annular geometry. Gaseous propellent projects the electrical arc toward the prechamber, where the arc and the thermal energy is imparted to the surrounding fluid then meets with a combustible mixture. Discharges are parametrically examined against pressure, spark-gap size, and exciter types to emulate transient engine startup. The energy imparted to the flow, approximate velocity, and distance traveled by the exhaust plume are determined. Spark quenching (no energy deposition) and its effects on perceived versus actual measurements are shown. Results outline the prechamber target zone where a combustible mixture is necessary for ignition. Next, three-dimensional, time-accurate, and nonreacting computational fluid dynamics simulations assess effects of geometric and mass flow differences on the size, location, and composition of a combustible mixture. Fluid dynamic phenomena are elucidated. Correlations between nondimensional variables are found. Results are coupled with a conservation-law analysis to produce novel objective functions. Lastly, a full-scale, modular torch igniter is tested. Injector sizes, mixture ratios, and injector momentum ratios are systematically varied to map ignition probability and ignition delay. Results show the importance of local mixture ratios, provide injector momentum ratios guidelines, and demonstrate reliable ignition of core mixture ratios typically outside flammability limits. The deliverable of this project is not a torch igniter or derivative thereof. Instead, this dissertation produces novel objective-functions for igniter design. These equations are functions of variables that may be constrained by engine-level requirements, physics, and experimental results from this work. They provide a foundation for future igniter design and will minimize iterative processes from the design cycle for next-generation ignition hardware.

Torch Igniter↗

NASA NTRSDate not supplied

Two-Dimensional Network Flow Modeling of No-Vent Tank Filling of A Cryogenic Tank With Thermo-Dynamic Vent System Assisted Injector

A finite volume-based network flow modeling tool, Generalized Fluid System Simulation Program (GFSSP), was used to simulate the no-vent filling of a cryogenic tank with a thermodynamic vent system assisted injector. The tank was discretized into nodes in the radial and axial directions to calculate two-dimensional axisymmetric flow with heat transfer between the solid wall and fluid. The nodes are connected by branches where momentum equations are solved to calculate the flowrates. The mass and energy conservation equations and the equation of state are solved to calculate pressure, temperature, and resident mass at the nodes. The energy conservation equations at the solid nodes were solved to calculate the temperature of the solid wall. The system of equations was solved by a combination of successive substitution and simultaneous Newton-Raphson method. The numerical model accounts for a) different regimes of pool boiling heat transfer, b) condensation of vapor around the spray droplets, c) condensation of vapor at the interface of the cooled injector and ullage, and d) condensation at the liquid-vapor interphase. The numerical predictions of tank pressure, filling rate, and wall temperatures were compared with the test data. The paper also presents the effect of nodal discretization by comparing the results of the 1D and 2D models and examines the effect of the droplet diameter on tank filling.

Nodal Model↗

NASA NTRS2023

Two-Dimensional Network Flow Modeling of No-Vent Tank Filling of A Cryogenic Tank With Thermo-Dynamic Vent System Assisted Injector

Nodal Model↗

DOE OSTI2021

Review of heat transfer enhancement techniques in two-phase flows for highly efficient and sustainable cooling

We show that two-phase internal flow is ubiquitous to many systems due to its ability to transfer large amounts of heat effectively. Recent advances motivated by sustainability have pushed towards augmenting the heat transfer between the tube and the two-phase working fluid. Augmenting heat transfer in two-phase flows enables process intensification, and compactness leading to reduced cost and material consumption. This review investigates the effect of heat transfer enhancement techniques on different fluids including R134a, R407C, R22, etc … The techniques are categorized into passive and active and focus on durable enhancement methods which do not include surface structuring or coating. Passive techniques utilize geometrical and surface modifications to induce better mixing. Several passive techniques are analyzed including fins, inserts, and more. In analyzing these techniques, the effect of changing geometric parameters is studied, and the limitations are highlighted. Further, active techniques that enable heat transfer enhancement through applying power are also investigated. Electrohydrodynamic approaches are analyzed and compared to passive techniques. Additionally, the implications of heat exchange enhancement in the context of global energy are discussed. An energy analysis discretized by the use sector is conducted, with an emphasis on predicting the future potential for renewable and sustainable development. Moreover, although active approaches provide the highest heat transfer enhancement, due to implementation difficulties, passive techniques are more frequently adopted. The review ends with discussion of next-generation heat exchangers which will rely more on additive manufacturing due to its flexibility and reduced cost per part as the technology matures.

Nusselt number↗

NASA NTRS1988

The computation of hypersonic ionized flows in chemical and thermal nonequlibrium

A numerical method to compute a two-dimensional hypersonic flowfield that is ionized and in thermochemical nonequilibrium has been developed. Such a flowfield is described by coupled time-dependent partial differential equations for the conservation of species mass, mass-average momentum, vibrational energy of each diatomic species, electron energy, and total mass-averaged energy. The steady-state solution to these fully coupled equations is obtained using an implicit Gauss-Seidel line relaxation technique. The computed electron densities in the flowfield compare well with experimental results.

Maccormack, Robert W.↗

DOE OSTI2023

A Three-Dimensional, Analytical Wind Turbine Wake Model: Flow Acceleration, Empirical Correlations, and Continuity

A new, three-dimensional, analytical, steady-state wake model is presented that includes local flow acceleration near the rotor, improving the wake description compared to existing models. Wake structures such as the momentum deficit and regions of accelerated flow are concisely described with compound and normal Gaussian functions. Large-eddy simulations (LES) are used as training data to develop the model using two in-line turbines under various inflow conditions parameterized by hub-height wind speed and turbulence intensity. Mass conservation is considered by fixing two components of the wake velocity model and optimizing the third to best satisfy continuity; after which, the model performs comparably if not better than existing work with regards to both relative error and mass consistency. The final model demonstrates a high degree of flexibility, making use of empirical correlations to scale across different inflow conditions. The inclusion of these effects is capable of revealing unused opportunities for enhanced power generation by aligning wake trajectories with these regions of accelerated flow.

modeling↗

DOE OSTI2018

Lagrangian particle method for compressible fluid dynamics

A new Lagrangian particle method for solving Euler equations for compressible inviscid fluid or gas flows is proposed. Similar to smoothed particle hydrodynamics (SPH), the method represents fluid cells with Lagrangian particles and is suitable for the simulation of complex free surface / multi-phase flows. The main contributions of our method, which is different from SPH in all other aspects, are (a) significant improvement of approximation of differential operators based on a polynomial fit via weighted least squares approximation and the convergence of prescribed order, (b) a second-order particle-based algorithm that reduces to the first-order upwind method at local extremal points, providing accuracy and long term stability, and (c) more accurate resolution of entropy discontinuities and states at free inter-faces. While the method is consistent and convergent to a prescribed order, the conservation of momentum and energy is not exact and depends on the convergence order . The method is generalizable to coupled hyperbolic-elliptic systems. As a result, numerical verification tests demonstrating the convergence order are presented as well as examples of complex multiphase flows.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2015

Extrapolation of systemic bioavailability assessing skin absorption and epidermal and hepatic metabolism of aromatic amine hair dyes in vitro

Approaches to assess the role of absorption, metabolism and excretion of cosmetic ingredients that are based on the integration of different in vitro data are important for their safety assessment, specifically as it offers an opportunity to refine that safety assessment. In order to estimate systemic exposure (AUC) to aromatic amine hair dyes following typical product application conditions, skin penetration and epidermal and systemic metabolic conversion of the parent compound was assessed in human skin explants and human keratinocyte (HaCaT) and hepatocyte cultures. To estimate the amount of the aromatic amine that can reach the general circulation unchanged after passage through the skin the following toxicokinetically relevant parameters were applied: a) Michaelis–Menten kinetics to quantify the epidermal metabolism; b) the estimated keratinocyte cell abundance in the viable epidermis; c) the skin penetration rate; d) the calculated Mean Residence Time in the viable epidermis; e) the viable epidermis thickness and f) the skin permeability coefficient. In a next step, in vitro hepatocyte K{sub m} and V{sub max} values and whole liver mass and cell abundance were used to calculate the scaled intrinsic clearance, which was combined with liver blood flow and fraction of compound unbound in the blood to give hepatic clearance. The systemic exposure in the general circulation (AUC) was extrapolated using internal dose and hepatic clearance, and C{sub max} was extrapolated (conservative overestimation) using internal dose and volume of distribution, indicating that appropriate toxicokinetic information can be generated based solely on in vitro data. For the hair dye, p-phenylenediamine, these data were found to be in the same order of magnitude as those published for human volunteers. - Highlights: • An entirely in silico/in vitro approach to predict in vivo exposure to dermally applied hair dyes • Skin penetration and epidermal conversion assessed in human skin explants and HaCaT • Systemic metabolism was modeled using hepatocyte cultures. • Toxicokinetically relevant parameters were applied to estimate systemic exposure. • There was a good agreement between in vitro and in vivo data.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2016

On the reversibility of the Meissner effect and the angular momentum puzzle

It is generally believed that the laws of thermodynamics govern superconductivity as an equilibrium state of matter, and hence that the normal-superconductor transition in a magnetic field is reversible under ideal conditions. Because eddy currents are generated during the transition as the magnetic flux changes, the transition has to proceed infinitely slowly to generate no entropy. Experiments showed that to a high degree of accuracy no entropy was generated in these transitions. However, in this paper we point out that for the length of times over which these experiments extended, a much higher degree of irreversibility due to decay of eddy currents should have been detected than was actually observed. We also point out that within the conventional theory of superconductivity no explanation exists for why no Joule heat is generated in the superconductor to normal transition when the supercurrent stops. In addition we point out that within the conventional theory of superconductivity no mechanism exists for the transfer of momentum between the supercurrent and the body as a whole, which is necessary to ensure that the transition in the presence of a magnetic field respects momentum conservation. We propose a solution to all these questions based on the alternative theory of hole superconductivity. The theory proposes that in the normal-superconductor transition there is a flow and backflow of charge in direction perpendicular to the phase boundary when the phase boundary moves. We show that this flow and backflow explains the absence of Joule heat generated by Faraday eddy currents, the absence of Joule heat generated in the process of the supercurrent stopping, and the reversible transfer of momentum between the supercurrent and the body, provided the current carriers in the normal state are holes. - Highlights: • The normal-superconductor phase transition is reversible. • Within the conventional theory, Foucault currents give rise to irreversibility. • To suppress Foucault currents, charge has to flow in direction perpendicular to the phase boundary. • The charge carriers have to be holes. • This solves also the angular momentum puzzle associated with the Meissner effect.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗