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At least 55 records · Page 3

A physics-constrained neural ordinary differential equations approach for robust learning of stiff chemical kinetics

The high computational cost associated with solving for detailed chemistry poses a significant challenge for predictive computational fluid dynamics (CFD) simulations of turbulent reacting flows. While deep learning techniques have been explored to develop faster surrogate models, they often fail to integrate reliably with CFD solvers. This instability arises because traditional deep learning approaches optimize for training error without ensuring compatibility with ordinary differential equation (ODE) solvers, resulting in accumulation of errors over time. Recently, neuralODE (NODE) based approaches have been shown to be a promising technique to emulate and accelerate detailed chemistry computations. Here, in the present work, we extend this NODE framework for stiff chemical kinetics by incorporating mass conservation constraints directly into the loss function during training. This ensures that the total mass as well as the individual elemental species masses are conserved in an a-posteriori manner. Proof-of-concept studies are performed with the novel physics-constrained NODE (PC-NODE) approach for homogeneous autoignition of hydrogen-air mixture over a range of composition and thermodynamic conditions. It is demonstrated that the PC-NODE framework not only improves the physical consistency of the resulting data-driven model with respect to mass conservation criteria, but also improves training efficiency. PC-NODE is shown to achieve 2–100× speedup relative to the hydrogen-air detailed chemical mechanism depending on the type of the ODE solver (implicit or explicit) used during autoregressive inference tests. Lastly, a-posteriori studies are performed wherein the trained PC-NODE model is coupled with a CFD solver. It is shown that higher accuracy is achieved with PC-NODE relative to the purely data-driven NODE approach. Moreover, PC-NODE also exhibits robustness and generalizability to unseen initial conditions from within (interpolative capability) as well as outside (extrapolative capability) the training regime.

computational combustion↗

An improved far field drag calculation method for nonlinear CFD codes

An improved method to calculate drag based on far field conditions is presented and demonstrated. The method is illustrated using two CFD codes, PARC and CFL3D, and examining their ability to preserve lift and drag coefficients along grid line defined integration paths. The flow fields were generated by solving the Euler equations for a NACA 0012 airfoil at a free stream Mach number of 0.8 and angle of attack of 1.25 degrees. In comparison to force coefficients obtained by surface pressure integration, neither code acceptably preserved both force coefficients throughout the near and far fields. An investigation into the relationship between numerical prediction error and calculated force coefficients revealed a direct connection between solution mass conservation error and force coefficients error. A method to correct the predicted force coefficients based on integrated mass conservation error is described and demonstrated. The corrected force coefficients for both codes are shown to be more accurate than the uncorrected values. The correction method is applicable to both two and three dimensions and is independent of the algorithm used to generate the flow field.

Sirbaugh, James R.↗

Development of a fractional-step method for the unsteady incompressible Navier-Stokes equations in generalized coordinate systems

A fractional step method is developed for solving the time-dependent three-dimensional incompressible Navier-Stokes equations in generalized coordinate systems. The primitive variable formulation uses the pressure, defined at the center of the computational cell, and the volume fluxes across the faces of the cells as the dependent variables, instead of the Cartesian components of the velocity. This choice is equivalent to using the contravariant velocity components in a staggered grid multiplied by the volume of the computational cell. The governing equations are discretized by finite volumes using a staggered mesh system. The solution of the continuity equation is decoupled from the momentum equations by a fractional step method which enforces mass conservation by solving a Poisson equation. This procedure, combined with the consistent approximations of the geometric quantities, is done to satisfy the discretized mass conservation equation to machine accuracy, as well as to gain the favorable convergence properties of the Poisson solver. The momentum equations are solved by an approximate factorization method, and a novel ZEBRA scheme with four-color ordering is devised for the efficient solution of the Poisson equation. Several two- and three-dimensional laminar test cases are computed and compared with other numerical and experimental results to validate the solution method. Good agreement is obtained in all cases.

Rosenfeld, Moshe↗

Pattern formation in a coupled membrane-bulk reaction-diffusion model for intracellular polarization and oscillations

Reaction-diffusion systems have been widely used to study spatio-temporal phenomena in cell biology, such as cell polarization. Coupled bulk-surface models naturally include compartmentalization of cytosolic and membrane-bound polarity molecules. Here we study the distribution of the polarity protein Cdc42 in a mass-conserved membrane-bulk model, and explore the effects of diffusion and spatial dimensionality on spatio-temporal pattern formation. We first analyze a one-dimensional (1-D) model for Cdc42 oscillations in fission yeast, consisting of two diffusion equations in the bulk domain coupled to nonlinear ODEs for binding kinetics at each end of the cell. In 1-D, our analysis reveals the existence of symmetric and asymmetric steady states, as well as anti-phase relaxation oscillations typical of slow-fast systems. We then extend our analysis to a two-dimensional (2-D) model with circular bulk geometry, for which species can either diffuse inside the cell or become bound to the membrane and undergo a nonlinear reaction-diffusion process. We also consider a nonlocal system of PDEs approximating the dynamics of the 2-D membrane-bulk model in the limit of fast bulk diffusion. In all three model variants we find that mass conservation selects perturbations of spatial modes that simply redistribute mass. In 1-D, only anti-phase oscillations between the two ends of the cell can occur, and in-phase oscillations are excluded. In higher dimensions, no radially symmetric oscillations are observed. Instead, the only instabilities are symmetry-breaking, either corresponding to stationary Turing instabilities, leading to the formation of stationary patterns, or to oscillatory Turing instabilities, leading to traveling and standing waves. Codimension-two Bogdanov—Takens bifurcations occur when the two distinct instabilities coincide, causing traveling waves to slow down and to eventually become stationary patterns. Our work clarifies the effect of geometry and dimensionality on behaviors observed in ma.ss-conserved cell polarity models.

97 MATHEMATICS AND COMPUTING↗

Advanced Small Perturbation Potential Flow Theory for Unsteady Aerodynamic and Aeroelastic Analyses

An advanced small perturbation (ASP) potential flow theory has been developed to improve upon the classical transonic small perturbation (TSP) theories that have been used in various computer codes. These computer codes are typically used for unsteady aerodynamic and aeroelastic analyses in the nonlinear transonic flight regime. The codes exploit the simplicity of stationary Cartesian meshes with the movement or deformation of the configuration under consideration incorporated into the solution algorithm through a planar surface boundary condition. The new ASP theory was developed methodically by first determining the essential elements required to produce full-potential-like solutions with a small perturbation approach on the requisite Cartesian grid. This level of accuracy required a higher-order streamwise mass flux and a mass conserving surface boundary condition. The ASP theory was further developed by determining the essential elements required to produce results that agreed well with Euler solutions. This level of accuracy required mass conserving entropy and vorticity effects, and second-order terms in the trailing wake boundary condition. Finally, an integral boundary layer procedure, applicable to both attached and shock-induced separated flows, was incorporated for viscous effects. The resulting ASP potential flow theory, including entropy, vorticity, and viscous effects, is shown to be mathematically more appropriate and computationally more accurate than the classical TSP theories. The formulaic details of the ASP theory are described fully and the improvements are demonstrated through careful comparisons with accepted alternative results and experimental data. The new theory has been used as the basis for a new computer code called ASP3D (Advanced Small Perturbation - 3D), which also is briefly described with representative results.

Batina, John T.↗

Flow in coronal loops with a mass source

This research studies the flow of plasma inside a coronal loop in which an injection of plasma through the lateral surface is permitted. The flow is assumed steady and polytropic. The problem covers two cases: (a) upflow at one footpoint, downflow at the other; (b) downflow at both footpoints. The first case can be shown to be quite similar to that of a mass-conserving flow with variable cross section; the second, instead, is characterized by solutions with a different type of topology; its main new feature is the obvious fact that all the solutions pass through a single point going from negative to positive velocities. In this second case the density ratio between footpoints and top can be much smaller than in a mass conserving flow. This can explain some properties of observed loops.

Noci, G.↗

Multifidelity methods for uncertainty quantification of a nonlocal model for phase changes in materials

This study is devoted to the construction of a multifidelity Monte Carlo (MFMC) method for the uncertainty quantification of a nonlocal, non-mass-conserving Cahn-Hilliard model for phase transitions with an obstacle potential. Here, we are interested in estimating the expected value of an output of interest (OoI) that depends on the solution of the nonlocal Cahn-Hilliard model. As opposed to its local counterpart, the nonlocal model captures sharp interfaces without the need for significant mesh refinement. However, the computational cost of the nonlocal Cahn-Hilliard model is higher than that of its local counterpart with similar mesh refinement, inhibiting its use for outer-loop applications such as uncertainty quantification. The MFMC method augments the desired high-fidelity, high-cost OoI with a set of lower-fidelity, lower-cost OoIs to alleviate the computational burden associated with nonlocality. Most of the computational budget is allocated to sampling the cheap surrogate models to achieve speedup, whereas the high-fidelity model is sparsely sampled to maintain accuracy. For the non-mass-conserving nonlocal Cahn-Hilliard model, the use of the MFMC method results in, for a given computational budget, about an order of magnitude reduction in the mean-squared error of the expected value of the OoI relative to that of the Monte Carlo method.

97 MATHEMATICS AND COMPUTING↗

The lattice parameter – composition relationship of the body centered cubic uranium-niobium alloys

In this paper, in-situ time-of-flight neutron diffraction experiments were performed on uranium-niobium alloy with 6 wt% Nb to study the lattice parameter-composition relationship for the body centered cubic (bcc) alloys. Based on lattice-parameter measurements of Nb-supersaturated γs phase over the range of 450 – 790 °C, an improved Vegard's-type relationship was established for determination of Nb concentrations at elevated temperatures. Neutron diffraction data were also collected as a function of aging time over the 450 - 600 °C range when γs phase decomposed isothermally into the mixture of orthorhombic α-U and Nb-rich bcc phase, as well as at room-temperature on the alloys aged ex-situ at 500 °C up to five years. From these measurements, the average Nb concentrations in the bcc phase were determined based on the Rietveld refinements of weight fraction and mass conservation relations (lever rule). Over the 15at% – 78at% range of Nb concentrations that correspond to different experimental aging times, the lattice parameters at constant temperatures exhibit a nonlinear S-shaped variation with Nb concentration, and the associated excess volumes of mixing can be described by a subregular solution model of the Redlich–Kister type of polynomial. Over the full range of composition the S-shaped deviation from Vegard's law can be modeled using a combination of an elastic continuum model and a perturbation to the radii of the solute atoms in the solvent, suggesting that electronic interactions between solute and solvent atoms could play an important role in the compositional dependence of lattice parameter for the γ-phase U-Nb alloys. While Vegard's law is a straightforward and reasonably good approximation for the bcc solid solutions in the U-Nb system, the Nb concentrations determined from the weight fraction refinements of diffraction data provide internally consistent, mass-conserving estimates of solute redistribution for the monotectoid reaction.

36 MATERIALS SCIENCE↗

Excitation of Earth Rotation Variations "Observed" by Time-Variable Gravity

Time variable gravity measurements have been made over the past two decades using the space geodetic technique of satellite laser ranging, and more recently by the GRACE satellite mission with improved spatial resolutions. The degree-2 harmonic components of the time-variable gravity contain important information about the Earth s length-of-day and polar motion excitation functions, in a way independent to the traditional "direct" Earth rotation measurements made by, for example, the very-long-baseline interferometry and GPS. In particular, the (degree=2, order= 1) components give the mass term of the polar motion excitation; the (2,O) component, under certain mass conservation conditions, gives the mass term of the length-of-day excitation. Combining these with yet another independent source of angular momentum estimation calculated from global geophysical fluid models (for example the atmospheric angular momentum, in both mass and motion terms), in principle can lead to new insights into the dynamics, particularly the role or the lack thereof of the cores, in the excitation processes of the Earth rotation variations.

Chao, Ben F.↗

A consistent and conservative Phase-Field method for multiphase incompressible flows

In the present study, a consistent and conservative Phase-Field method, including both the model and scheme, is developed for multiphase flows with an arbitrary number of immiscible and incompressible fluid phases. The consistency of mass conservation and the consistency of mass and momentum transport are implemented to address the issue of physically coupling the Phase-Field equation, which locates different phases, to the hydrodynamics. These two consistency conditions, as illustrated, provide the “optimal” coupling because (i) the new momentum equation resulting from them is Galilean invariant and implies the kinetic energy conservation, regardless of the details of the Phase-Field equation, and (ii) failures of satisfying the second law of thermodynamics or the consistency of reduction of the multiphase flow model only result from the same failures of the Phase-Field equation but are not due to the new momentum equation. Physical interpretation of the consistency conditions and their formulations are first provided, and general formulations that are obtained from the consistency conditions and independent of the interpretation of the velocity are summarized. Then, the present consistent and conservative multiphase flow model is completed by selecting a reduction consistent Phase-Field equation. Several novel techniques are developed to inherit the physical properties of the multiphase flows after discretization, including the gradient-based phase selection procedure, the momentum conservative method for the surface force, and the general theorems to preserve the consistency conditions on the discrete level. Equipped with those novel techniques, a consistent and conservative scheme for the present multiphase flow model is developed and analyzed. The scheme satisfies the consistency conditions, conserves the mass and momentum, and assures the summation of the volume fractions to be unity, on the fully discrete level and for an arbitrary number of phases. All those properties are numerically validated. Finally, numerical applications demonstrate that the present model and scheme are robust and effective in studying complicated multiphase dynamics, especially for those with large-density ratios.

97 MATHEMATICS AND COMPUTING↗

Ultraviolet Spectropolarimetry Conservative and Nonconservative Mass Transfer in OB Interacting Binaries

The current consensus is that at least half of the OB stars are formed in binary or multiple star systems. The evolution of OB stars is greatly influenced by whether the stars begin as close binaries, and the evolution of the binary systems depend on whether the mass transfer is conservative or nonconservative. FUV/NUV spectropolarimetry is poised to answer the latter question. This paper discusses how the Polstar spectropolarimetry mission can characterize the degree of nonconservative mass transfer that occurs at various stages of binary evolution, from the initial mass reversal to the late Algol phase, and quantify its amount. The proposed instrument combines spectroscopic and polarimetric capabilities, where the spectroscopy can resolve Doppler shifts in UV resonance lines with 10 km/s precision, and polarimetry can resolve linear polarization with 10 −3 precision or better. The spectroscopy will identify absorption by mass streams and other plasmas seen in projection against the stellar disk as a function of orbital phase, as well as scattering from extended splash structures, including jets. The polarimetry tracks the light coming from material not seen against the stellar disk, allowing the geometry of the scattering to be tracked, resolving ambiguities left by the spectroscopy and light-curve information. For example, nonconservative mass streams ejected in the polar direction will produce polarization of the opposite sign from conservative transfer accreting in the orbital plane. Time domain coverage over a range of phases of the binary orbit are well supported by the Polstar observing strategy. Special attention will be given to the epochs of enhanced systemic mass loss that have been identified from IUE observations (pre-mass reversal and tangential gas stream impact). We show how the history of systemic mass and angular momentum loss/gain episodes can be inferred via ensemble evolution through the r–q diagram. Combining the above elements will significantly improve our understanding of the mass transfer process and the amount of mass that can escape from the system, an important channel for changing the final mass and ultimate supernova of a large number of massive stars found in binaries at close enough separation to undergo interaction.

Geraldine J. Peters↗

Combined Numerical/Analytical Perturbation Solutions of the Navier-Stokes Equations for Aerodynamic (Ejector Nozzle) Flows

In spite of the rapid advances in both scalar and parallel computational tools, the large number and breadth of variables involved in aerodynamic systems make the use of parabolized or even boundary layer fluid flow models impractical for both preliminary design and inverse design problems. Given this restriction, we have concluded that reduced or approximate models are an important family of tools for design purposes. This study of a combined perturbation/numerical modeling methodology with an application to ejector-mixer nozzles (shown schematically in the following figure) is nearing completion. The work is being funded by a grant from the NASA Lewis Research Center to Texas A&M University. These ejector-mixer nozzle models are designed to be of use to the High Speed Civil Transport Program and may be adopted by both NASA and industry. A computer code incorporating the ejector-mixer models is under development. This code, the Differential Reduced Ejector/Mixer Analysis (DREA), can be run fast enough to be used as a subroutine or to be called by a design optimization routine. Simplified conservation equations--x-momentum, energy, and mass conservation--are used to define the model. Unlike other preliminary design models, DREA requires minimal empirical input and includes vortical mixing and a fully compressible formulation among other features. DREA is being validated by comparing it with results obtained from open literature and proprietary industry data. Preliminary results for a subsonic ejector and a supersonic ejector are shown. In addition, dedicated experiments have been performed at Texas A&M. These experiments use a hydraulic/gas flow analog to provide information about the inviscid mixing interface structure. Final validation and documentation of this work is expected by May of 1997. However, preliminary versions of DREA can be expected in early 1997. In summary, DREA provides a sufficiently detailed and realistic ejector-mixer nozzle model at a computational cost compatible with preliminary design applications.

DeChant, Lawrence J.↗

Parallel-in-Time Solution of Allen-Cahn Equations by Integrating Operator Learning into the Parareal Method

While recent advances in deep learning have shown promising efficiency gains in solving time-dependent partial differential equations (PDEs), matching the accuracy of conventional numerical solvers still remains a challenge. One strategy to improve the accuracy of deep learning-based solutions for time-dependent PDEs is to use the learned model as the coarse propagator in the Parareal method and a traditional numerical method as the fine solver. However, successful integration of deep learning into the Parareal method requires consistency between the coarse and fine solvers, particularly for PDEs exhibiting rapid changes such as sharp transitions. Here, to ensure this consistency, we propose using convolutional neural networks (CNNs) to learn the fully discrete time-stepping operator defined by the same numerical scheme employed as the fine solver. We demonstrate the effectiveness of the proposed method in solving the classical and mass-conservative Allen–Cahn (AC) equations. Through iterative updates in the Parareal algorithm, our approach achieves a significant computational speedup compared to traditional fine solvers while converging to high-accuracy solutions. Our results highlight that the proposed hybrid Parareal algorithm effectively accelerates simulations, particularly when implemented on multiple GPUs, and converges to the desired accuracy in only a few iterations. Another advantage of our method is that the CNN model is trained on trajectory-based data generated from random initial conditions, such that the trained model can be used to solve the AC equations with various initial conditions without retraining. This work demonstrates the potential of integrating neural network methods into parallel-in-time frameworks for efficient and accurate simulations of time-dependent PDEs.

97 MATHEMATICS AND COMPUTING↗

Transport of absolute angular momentum in quasi-axisymmetric equatorial jet streams

It is well known that prograde equatorial jet stresses cannot occur in an axisymmetric inviscid fluid, owing to the constraints of local angular momentum conservation. For a viscous fluid, the constraints of mass conservation prevent the formation of any local maximum of absolute angular momentum (m) without a means of transferring m against its gradient (delta m) in the meridional plane. The circumstances under which m can be diffused up-gradient by normal molecular viscosity are derived, and illustrated with reference to numerical simulations of axisymmetric flows in a cylindrical annulus. Viscosity is shown to act so as to tend to expel m from the interior outwards from the rotation axis. Such an effect can produce local super-rotation even in a mechanically isolated fluid. The tendency of viscosity to result in the expulsion of m is shown to be analogous in certain respects to a vorticity-mixing hypothesis for the effects of non-axisymmetric eddies of the zonally-averaged flow. It is shown how the advective and diffusive transport of m by non-axisymmetric eddies can be represented by the Transformed Eulerian Mean meridional circulation and the Eliassen-Palm (EP) flux of Andrews and McIntyre respectively, in the zonal mean. Constraints on the form and direction of the EP flux in an advective/diffusive flow for such eddies are derived, by analogy with similar constraints on the diffusive flux of m due to viscosity.

Read, P. L.↗

Operation Optimization Using Reinforcement Learning with Integrated Artificial Reasoning Framework

In large and complex systems, operational decision-making requires a systematic analysis with a vast amount of data from both process parameters and component status monitoring. In this paper, we present an integrated artificial reasoning approach for system state transition models that can help operational decision-making with explainable and traceable reasoning. The integrated artificial reasoning framework is a physics-based approach of defining the system structure in a Bayesian network, so we leveraged it in a Markov decision process (MDP) for finding optimal operational solutions. In our proposed framework, the MDP is implemented on a dynamic Bayesian network (DBN), which represents causalities in a system. The multilevel flow modeling was utilized in order to extract these causalities in a more efficient and objective manner. Since multilevel flow modeling is based on the fundamental energy and mass conservation laws, the target system is decomposed into several mass, energy, and information structures, which serve as the basis for a DBN. The MDP consists of the processes of finding a solution for the Bellman equation, which can be derived from the conditional probability equations of the constructed DBN. System operators can capture stochastic system dynamics as multiple subsystem state transitions based on their physical relations and uncertainties coming from the component degradation process or random failures. We analyzed a simplified example system to illustrate finding an optimal operational policy with this approach.

Kim, Junyung↗

Assessment of diffuse-interface methods for compressible multiphase fluid flows and elastic-plastic deformation in solids

This work describes three diffuse-interface methods for the simulation of immiscible, compressible multiphase fluid flows and elastic-plastic deformation in solids. The first method is the localized-artificial-diffusivity approach of Cook, Subramaniam et al., and Adler and Lele, in which artificial diffusion terms are added to the individual phase mass fraction transport equations and are coupled with the other conservation equations. The second method is the gradient-form approach that is based on the quasi-conservative method of Shukla et al., in which the diffusion and sharpening terms (together called regularization terms) are added to the individual phase volume fraction transport equations and are coupled with the other conservation equations. The third approach is the divergence-form approach that is based on the fully conservative method of Jain et al., in which the regularization terms are added to the individual phase volume fraction transport equations and are coupled with the other conservation equations. In the present study, all three diffuse-interface methods are used in conjunction with a four-equation, multicomponent mixture model, in which pressure and temperature equilibria are assumed among the various phases. The primary objective of this work is to compare these three methods in terms of their ability to: maintain constant interface thickness throughout the simulation; conserve mass, momentum, and energy; and maintain accurate interface shape for long-time integration. The second objective of this work is to consistently extend these methods to model interfaces between solid materials with strength. To assess and compare the methods, they are used to simulate a wide variety of problems, including (1) advection of an air bubble in water, (2) shock interaction with a helium bubble in air, (3) shock interaction and the collapse of an air bubble in water, and (4) Richtmyer–Meshkov instability of a copper–aluminum interface. The current work focuses on comparing these methods in the limit of relatively coarse grid resolution, which illustrates the true performance of these methods. In conclusion, this is because it is rarely practical to use hundreds of grid points to resolve a single bubble or drop in large-scale simulations of engineering interest.

97 MATHEMATICS AND COMPUTING↗

Novel approach to general curvilinear coordinates for plasma fluid applications

In general geometry, plasma fluid equations include nonlinear geometric sources associated with fictitious forces, which pose significant challenges to computer simulations. We reformulate the plasma fluid hierarchy to rigorously preserve geometry and conservation properties critical to numerical simulations, while concealing the geometric sources. In their discrete form, the reformulated models conserve mass, angular momentum, and energy naturally, by simple analogy with the continuum equations. These conservation properties have minimal requirements in discrete space, namely, the anti-symmetry of the first derivative and the orthogonality of the scalar and cross products. By decoupling magnetic geometry, coordinate systems, and numerical discretization, this enables maximum flexibility while preserving physics fidelity. As a testbed, we apply the novel representation to the resistive magnetohydrodynamic system, which involves a complete set of curvilinear operations. We verify the correctness of the approach using steady state liquid metal flows and the classic Orszag–Tang vortex.

Halpern, Federico D. [General Atomics, San Diego, ↗

TYC 2990-127-1: An Algol-type SB2 binary system of subgiant and red giant with a probable ongoing mass-transfer

ABSTRACT We present a study of the spectroscopic binary TYC 2990-127-1 from the LAMOST survey. We use full-spectrum fitting to derive radial velocities and spectral parameters. The high mass ratio indicates that the system underwent mass transfer in the past. We compute the orbital solution and find that it is a very close sub-giant/red giant pair on circular orbit, slightly inclined to the sky-plane. Fitting of the TESS photometrical data confirms this and suggests an inclination of i ∼ 39.8°. The light curve and spectrum around Hα show signs of irregular variability, which supports ongoing mass transfer. The binary evolution simulations suggest that the binary may experience non-conservative mass transfer with accretion efficiency 0.3, and the binary will enter into common envelope (CE) phase in the subsequent evolution. The remnant product after the ejection of CE may be a detached double helium white dwarf (He WD) or a merger.

79 ASTRONOMY AND ASTROPHYSICS↗