Search NASA⌕ Search

SEARCH · Search NASA

Results for “Corrected equation”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 289 records · Page 16

Development and Validation of Passive Yaw in the Open-Source WEC-Sim Code: Preprint

A passive yaw implementation is developed, validated, and explored for the Wave Energy Converter Simulator (WEC-Sim), an open-source wave energy converter modeling tool that works within MATLAB/Simulink. The Reference Model 5 (RM5) is selected for this investigation, and a WEC-Sim model of the device is modified to allow yaw motion. A boundary element method (BEM) code was used to calculate the excitation force coefficients for a range of wave headings. An algorithm was implemented in WEC-Sim to determine the equivalent wave heading from a body’s instantaneous yaw angle and interpolate the appropriate excitation coefficients to ensure the correct time-domain excitation force. This approach is able to determine excitation force for a body undergoing large yaw displacement. For the mathematically simple case of regular wave excitation, the dynamic equation was integrated numerically and found to closely approximate the results from this implementation in WEC-Sim. A case study is presented for the same device in irregular waves. In this case, computation time is increased by 32x when this interpolation is performed at every time step. To reduce this expense, a threshold yaw displacement can be set to reduce the number of interpolations performed. A threshold of 0.01 was found to increase computation time by only 22x without significantly affecting time domain results. Similar amplitude spectra for yaw force and displacements are observed for all threshold values less than or equal to 1, for which computation time is only increased by 2.2x.

50 EE - Wind and Water Power Program - Water (EE-4↗

Three-Dimensional CFD Investigation of Pre-Spark Heat Release in a Boosted SI Engine

Low-temperature heat release (LTHR) in spark-ignited internal combustion engines is a critical step toward the occurrence of auto-ignition, which can lead to an undesirable phenomenon known as engine knock. As such, correct predictions of LTHR are of utmost importance to improve the understanding of knock and enable techniques aimed at controlling it. While LTHR is typically obscured by the deflagration following the spark ignition, extremely late ignition timings can lead to LTHR occurrence prior to the spark, i.e., pre-spark heat release (PSHR). In this research, PSHR in a boosted direct-injection SI engine was numerically investigated using three-dimensional computational fluid dynamics (CFD). A hybrid approach was used, based on the G-equation model for representing the turbulent flame front and the multi-zone well-stirred reactor model for tracking the chemical reactions within the unburnt region. A recently developed best practice was also employed which keeps the well-stirred reactor model active throughout the entire simulation. This allowed for correct predictions of the previous cycle trapped residuals which have a considerable effect on the onset of LTHR. Multi-cycle simulations were conducted using Co-Optima alkylate and E30 fuels. The predicted in-cylinder pressure and heat release rate agreed well with the experimental data and served as validation for the CFD model. Following the initial validation, the dynamics of PSHR was discussed and a series of parameters of interest were assessed. First, the effect of exhaust valve temperature was investigated, qualitatively highlighting the importance of boundary conditions uncertainty. Further analyses were carried out on the effects of fuel properties, including laminar flame speed (LFS) and heat of vaporization (HOV). The results indicate that PSHR phasing is slightly advanced with lower LFS as more trapped unburnt fuel is made available for the next cycle. A similar trend was observed with lower HOV as less intense spray cooling led to higher mixture temperatures, i.e., higher mixture reactivity. Finally, a comparison of Co-Optima alkylate and E30 fuels was made using the pressure-temperature trajectory framework. It was shown that the differences between Co-Optima alkylate and E30 in PSHR tendency are correlated with both HOV and chemical effects.

33 ADVANCED PROPULSION SYSTEMS↗

Model Form Error Correction for a Black-Box Thermal Battery Heat Transfer Simulation

Thermal batteries are crucial for supplying power to high-consequence engineering applications such as rockets. Computational simulations have been developed to predict thermal battery behavior, but these simulations often suffer from modeling errors, including model form uncertainty. Addressing this uncertainty can be achieved by quantifying either the model discrepancy in the output or the model form error (MFE) in the governing equation. MFE is particularly valuable as it can be better extrapolated beyond observed outputs, which is essential for predictions involving changes in external system loading, system configuration and geometry, or output quantities. This paper employs a state estimation approach to estimate MFE using experimental data and then utilizes machine learning (ML) to model its relationship with state variables. A nonintrusive technique is used to estimate MFE in a black-box thermal battery heat transfer simulation. The trained machine learning model for MFE is then applied to correct simulation predictions under extrapolated initial conditions and battery configurations. In conclusion, the methodology's performance is evaluated using additional experimental data, demonstrating its effectiveness in improving prediction accuracy.

Batteries↗

A Variable Eddington Factor Model for Thermal Radiative Transfer with Closure Based on Data-Driven Shape Function

Here, a new variable Eddington factor (VEF) model is presented for nonlinear problems of thermal radiative transfer (TRT). The VEF model is data-driven and acts on known (a-priori) radiation-diffusion solutions for material temperatures in the TRT problem. A linear auxiliary problem is constructed for the radiative transfer equation (RTE) whose emission source and opacities are evaluated at these known material temperatures. The solution to this RTE approximates the specific intensity distribution in phase-space and time. It is applied as a shape function to define the Eddington tensor for the presented VEF model. The shape function computed via the auxiliary RTE problem will capture some degree of transport effects within the TRT problem. The VEF moment equations closed with this approximate Eddington tensor will thus carry with them these captured transport effects. In this study, the temperature data comes from multigroup P 1 , P 1/3 , and flux-limited diffusion radiative transfer models. The proposed VEF model can be interpreted as a transport-corrected diffusion reduced-order model. Numerical results are presented on the Fleck-Cummings test problem which models a supersonic wavefront of radiation. The VEF model is shown to improve accuracy by 1–2 orders of magnitude compared to the considered radiation-diffusion model solutions to the TRT problem.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Soft fragmentation on the celestial sphere

We develop two approaches to the problem of soft fragmentation of hadrons in a gauge theory for high energy processes. The first approach directly adapts the standard resummation of the parton distribution function’s anomalous dimension (that of twist-two local operators) in the forward scattering regime, using k T -factorization and BFKL theory, to the case of the fragmentation function by exploiting the mapping between the dynamics of eikonal lines on transverse-plane to the celestial-sphere. Critically, to correctly resum the anomalous dimension of the fragmentation function under this mapping, one must pay careful attention to the role of regularization, despite the manifest collinear or infra- red finiteness of the BFKL equation. The anomalous dependence on energy in the celestial case, arising due to the mismatch of dimensionality between positions and angles, drives the differences between the space-like and time-like anomalous dimension of parton densities, even in a conformal theory. The second approach adapts an angular-ordered evolution equation, but working in 4 – 2ϵ dimensions at all angles. The two approaches are united by demanding that the anomalous dimension in 4 – 2ϵ dimensions for the parton distribution function determines the kernel for the angular-ordered evolution to all orders.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

A stochastic solver based on the residence time algorithm for crystal plasticity models

Abstract The deformation of crystalline materials by dislocation motion takes place in discrete amounts determined by the Burgers vector. Dislocations may move individually or in bundles, potentially giving rise to intermittent slip. This confers plastic deformation with a certain degree of variability that can be interpreted as being caused by stochastic fluctuations in dislocation behavior. However, crystal plasticity (CP) models are almost always formulated in a continuum sense, assuming that fluctuations average out over large material volumes and/or cancel out due to multi-slip contributions. Nevertheless, plastic fluctuations are known to be important in confined volumes at or below the micron scale, at high temperatures, and under low strain rate/stress deformation conditions. Here, we develop a stochastic solver for CP models based on the residence-time algorithm that naturally captures plastic fluctuations by sampling among the set of active slip systems in the crystal. The method solves the evolution equations of explicit CP formulations, which are recast as stochastic ordinary differential equations and integrated discretely in time. The stochastic CP model is numerically stable by design and naturally breaks the symmetry of plastic slip by sampling among the active plastic shear rates with the correct probability. This can lead to phenomena such as intermittent slip or plastic localization without adding external symmetry-breaking operations to the model. The method is applied to body-centered cubic tungsten single crystals under a variety of temperatures, loading orientations, and imposed strain rates.

42 ENGINEERING↗

Mason–Weaver theory: Revised and extended for a semi-infinite domain

Mason and Weaver developed equations to describe small particles settling under the influence of gravity and Brownian motion, including the limiting case for an infinitely deep suspension. We encountered this common convection–diffusion equation and no-flux boundary conditions in a model for dynamics of adsorbed polymers in dead end pores of a depolymerization catalyst. Close examination reveals that the Mason–Weaver solution is not correct for the infinite domain with a non-uniform initial condition. In this paper, we obtain the time dependent Green’s function for the no flux boundary condition and also for a more general reactive boundary condition. We demonstrate how the results provide solutions, via superposition, which provide solutions for several boundary conditions and all initial conditions.

Chen, Ziqiu↗

Paradigm for global gyrokinetic turbulence

Using a novel wave-number-advection algorithm, we describe a method to add global profile curvature terms to the local gyrokinetic equations. This approach enables a high-precision global simulation capability without sacrificing the efficiency and spectral accuracy of local simulations. Preliminary numerical results suggest that there are two distinct types of global correction to the local result: (1) a trivial shift of the local result in radius, (2) a non-trivial decorrelation that is roughly equivalent to the well-known E×B shear effect. This interpretation provides a new, intuitive framework for understanding global gyrokinetic simulations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Hydrodynamic theory of scrambling in chaotic long-range interacting systems

The Fisher-Kolmogorov-Petrovsky-Piskunov (FKPP) equation provides a mean-field theory of out-of-time-ordered commutators in locally interacting quantum chaotic systems at high energy density. In systems with power-law interactions, the corresponding fractional-derivative FKPP equation provides an analogous mean-field theory. However, the fractional FKPP description is potentially subject to strong quantum fluctuation effects, so it is not clear a priori if it provides a suitable effective description for generic chaotic systems with power-law interactions. Here, in this work, we study this problem using a model of coupled quantum dots with interactions decaying as 1/r α , where each dot hosts N degrees of freedom. The large-N limit corresponds to the mean-field description, while quantum fluctuations contributing to the OTOC can be modeled by 1/N corrections consisting of a cutoff function and noise. Within this framework, we show that the parameters of the effective theory can be chosen to reproduce the butterfly light cone scalings previously found for N=1 and generic finite N. In order to reproduce these scalings, the fractional index μ in the FKPP equation needs to be shifted from the naïve value of μ=2⁢α–1 to a renormalized value μ=2⁢α–2. We provide supporting analytic evidence for the cutoff model and numerical confirmation for the full fractional FKPP equation with cutoff and noise.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Theoretical Kinetics Predictions for Reactions on the NH 2 O Potential Energy Surface

Recent modeling studies of ammonia oxidation, which are motivated by the prospective role of ammonia as a zero-carbon fuel, have indicated significant discrepancies among the existing literature mechanisms. In this study, high-level theoretical kinetics predictions have been obtained for reactions on the NH 2 O potential energy surface, including the NH 2 + O, HNO + H, and NH + OH reactions. These reactions have previously been highlighted as important reactions in NH 3 oxidation with high sensitivity and high uncertainty. The potential energy surface is explored with coupled cluster calculations, including large basis sets and high-level corrections to yield high-accuracy (~0.2 kcal/mol 2σ uncertainty) estimates of the stationary point energies. Variational transition state theory is used to predict the microcanonical rate constants, which are then incorporated in master equation treatments of the temperature- and pressure-dependent kinetics. For radical–radical channels, the microcanonical rates are obtained from variable reaction coordinate transition state theory implementing directly evaluated multireference electronic energies. The analysis yields predictions for the total rate constants as well as the branching ratios. We find that the NO + H 2 channel contributes 10% of the total NH 2 + O flux at combustion temperatures, although this channel is not included in modern NH 3 oxidation mechanisms. Modeling is used to illustrate the ramifications of these rate predictions on the kinetics of NH 3 oxidation and NO x formation. Finally, the present results for NH 2 + O are important for predicting the chain branching and formation of NO in the oxidation of NH 3 and thermal DeNO x .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Coarse-graining Hamiltonian systems using WSINDy

Abstract Weak form equation learning and surrogate modeling has proven to be computationally efficient and robust to measurement noise in a wide range of applications including ODE, PDE, and SDE discovery, as well as in coarse-graining applications, such as homogenization and mean-field descriptions of interacting particle systems. In this work we extend this coarse-graining capability to the setting of Hamiltonian dynamics which possess approximate symmetries associated with timescale separation. A smooth $$\varepsilon$$ ε -dependent Hamiltonian vector field $$X_\varepsilon$$ X ε possesses an approximate symmetry if the limiting vector field $$X_0=\lim _{\varepsilon \rightarrow 0}X_\varepsilon$$ X 0 = lim ε → 0 X ε possesses an exact symmetry. Such approximate symmetries often lead to the existence of a Hamiltonian system of reduced dimension that may be used to efficiently capture the dynamics of the symmetry-invariant dependent variables. Deriving such reduced systems, or approximating them numerically, is an ongoing challenge. We demonstrate that WSINDy can successfully identify this reduced Hamiltonian system in the presence of large perturbations imparted in the $$\varepsilon >0$$ ε > 0 regime, while remaining robust to extrinsic noise. This is significant in part due to the nontrivial means by which such systems are derived analytically. WSINDy naturally preserves the Hamiltonian structure by restricting to a trial basis of Hamiltonian vector fields. The methodology is computationally efficient, often requiring only a single trajectory to learn the global reduced Hamiltonian, and avoiding forward solves in the learning process. In this way, we argue that weak-form equation learning is particularly well-suited for Hamiltonian coarse-graining. Using nearly-periodic Hamiltonian systems as a prototypical class of systems with approximate symmetries, we show that WSINDy robustly identifies the correct leading-order system, with dimension reduced by at least two, upon observation of the relevant degrees of freedom. While our main contribution is computational, we also provide a contribution to the literature on averaging theory by proving that first-order averaging at the level of vector fields preserves Hamiltonian structure in nearly-periodic Hamiltonian systems. This provides theoretical justification for our approach as WSINDy’s computations occur at the level of Hamiltonian vector fields. We illustrate the efficacy of our proposed method using physically relevant examples, including coupled oscillator dynamics, the Hénon–Heiles system for stellar motion within a galaxy, and the dynamics of charged particles.

97 MATHEMATICS AND COMPUTING↗

Modeling of deuterium and carbon radiation transport in MAST-U tokamak advanced divertors

Modest effects of deuterium and carbon radiation opacity in the Super-X and snowflake divertor plasmas are predicted for MAST Upgrade tokamak with core plasma input power 2.5–5 MW and plasma current 1 MA. The radiation transport modeling is based on the SOLPS-EIRENE and UEDGE code divertor plasma predictions. Two radiation transport models are used: one is based on a full radiation transport equation implemented in the radiation transport and collisional-radiative code CRETIN (without feedback on the background plasma), and another is an internal self-consistent UEDGE model with ionization, recombination, and heating rates corrected for Ly α line trapping based on the escape probability model implemented in CRETIN. In MAST-U, the Super-X and snowflake divertor plasmas are predicted to reach detached regimes at lower upstream densities than the standard divertor, and the conclusion still holds with radiation transport effects included. At neutral densities m -3 , modest Ly α deuterium line trapping with optical depths 10–15 is predicted in the Super-X divertor. Divertor plasmas are optically thin to other Lyman and Balmer lines, as well as to strong C III and C IV lines that are responsible for most of divertor radiated power. Insignificant changes (within a few percent) to divertor deuterium ionization and recombination rates are found. Radiation fluxes on outer divertor target are modified within a factor of 2–3 when the radiation transport is accounted for, and a similar variation is found due to the line shape models that define the absorption and emission line profiles in the radiation transport modeling. The predicted Lyman and Balmer spectral intensities are significantly modified due to radiation trapping. A measurement of divertor radiation transport effects is discussed using the Ly β /Ba α line ratio. In the snowflake divertor configuration, divertor plasmas are found to be optically thin to Lyman series lines within a large range of parameter variations that include upstream density, divertor transport coefficients, and magnetic configurations. Finally, modest radiation transport effects are only found in a few cases with strongest divertor transport and magnetic configurations closest to the ideal snowflake configuration, however, the plasma background models that were used are yet to be validated with an experiment.

74 ATOMIC AND MOLECULAR PHYSICS↗

High-order limiting methods using maximum principle bounds derived from the Boltzmann equation I: Euler equations

The use of limiting methods for high-order numerical approximations of hyperbolic conservation laws generally requires defining an admissible region/bounds for the solution. In this work, we present a novel approach for computing solution bounds and limiting for the Euler equations through the kinetic representation provided by the Boltzmann equation, which allows for extending limiters designed for linear advection directly to the Euler equations. Given an arbitrary set of solution values to compute bounds over (e.g., numerical stencil) and a desired linear advection limiter, the proposed approach yields an analytic expression for the admissible region of particle distribution function values, which may be numerically integrated to yield a set of bounds for the density, momentum, and total energy. Further, these solution bounds are shown to preserve positivity of density/pressure/internal energy and, when paired with a limiting technique, can robustly resolve strong discontinuities while recovering high-order accuracy in smooth regions without any ad hoc corrections (e.g., relaxing the bounds). This approach is demonstrated in the context of an explicit unstructured high-order discontinuous Galerkin/flux reconstruction scheme for a variety of difficult problems in gas dynamics, including cases with extreme shocks and shock-vortex interactions. Furthermore, this work presents a foundation for limiting techniques for more complex macroscopic governing equations that can be derived from an underlying kinetic representation for which admissible solution bounds are not well-understood.

42 ENGINEERING↗

Scaling and adiabaticity in a rapidly expanding gluon plasma

In this work we aim to gain qualitative insight on the far-from-equilibrium behavior of the gluon plasma produced in the early stages of a heavy-ion collision. It was recently discovered [1] that the distribution functions of quarks and gluons in QCD effective kinetic theory (EKT) exhibit self-similar “scaling” evolution with time-dependent scaling exponents long before those exponents reach their pre-hydrodynamic fixed-point values. In this work we shed light on the origin of this time-dependent scaling phenomenon in the small-angle approximation to the Boltzmann equation. We first solve the Boltzmann equation numerically and find that time-dependent scaling is a feature of this kinetic theory, and that it captures key qualitative features of the scaling of hard gluons in QCD EKT. We then proceed to study scaling analytically and semi-analytically in this equation. We find that an appropriate momentum rescaling allows the scaling distribution to be identified as the instantaneous ground state of the operator describing the evolution of the distribution function, and the approach to the scaling function is described by the decay of the excited states. That is to say, there is a frame in which the system evolves adiabatically. Furthermore, from the conditions for adiabaticity we can derive evolution equations for the time-dependent scaling exponents. In addition to the known free-streaming and BMSS fixed points, we identify a new “dilute” fixed point when the number density becomes small before hydrodynamization. Corrections to the fixed point exponents in the small-angle approximation agree quantitatively with those found previously in QCD EKT and arise from the evolution of the ratio between hard and soft scales.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

A Geometric Volume of Fluid-Based Multiphase Flow Solver Extension to the Reacting Flow Solver, PeleLM

A new algorithm is presented to simulate multiphase flows with surface tension in a pathway for spray combustion simulation. The algorithm combines capabilities from two open-source packages, including the interface reconstruction library (IRL), a library of computational geometry routines to enable the volume of fluid (VOF) method, and PeleLM, a solver for the reacting Navier-Stokes equations. Additionally, surface tension is implemented using the continuum surface force (CSF) model with an improved height function technique in the volume fraction field. Spurious errors in volume fraction arising from our combined strategy are corrected through a topology-based method that improves both numerical stability and accuracy. Multiple validation simulations are conducted, including (i) translations and rotations of Zalesak's disk, (ii) a stationary circular droplet with surface tension, (iii) an oscillating elliptical droplet, and (iv) three-dimensional deformation of a spherical droplet. Results indicate that the combined scheme retains the favorable properties of each of the component algorithms.

42 ENGINEERING↗

Perturbative treatment of nonlocal chiral interactions in auxiliary-field diffusion Monte Carlo calculations

Nuclear many-body systems, ranging from nuclei to neutron stars, are some of the most interesting physical phenomena in our universe, and quantum Monte Carlo (QMC) approaches are among the most accurate many-body methods currently available to study them. In recent decades, interactions derived from chiral effective field theory (EFT) have been widely adopted in the study of nuclear many-body systems. One drawback of the QMC approach is the requirement that the nuclear interactions need to be local, whereas chiral EFT interactions usually contain nonlocalities. In this work, we leverage the capability of computing second-order perturbative corrections to the ground-state energy in order to develop a self-consistent approach to including nonlocal operators in QMC calculations. In conclusion, we investigate both the deuteron and the neutron-matter equation of state in order to show the robustness of our technique and pave the way for future QMC calculations at higher orders in the EFT, where nonlocal operators cannot be avoided.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Neutron Valence Structure from Nuclear Deep Inelastic Scattering

Mechanisms of spin-flavor SU(6) symmetry breaking in Quantum Chromodynamics (QCD) are studied via an extraction of the free neutron structure function from a global analysis of deep inelastic scattering (DIS) data on the proton and on nuclei from $A = 2$ (deuterium) to 208 (lead). Modification of the structure function of nucleons bound in atomic nuclei (known as the EMC effect) are consistently accounted for within the framework of a universal modification of nucleons in short-range correlated (SRC) pairs. Our extracted neutron-to-proton structure function ratio $F_2^n/F_2^p$ becomes constant for $x_B \ge 0.6$, equalling $0.47 \pm 0.04$ as $x_B \rightarrow 1$, in agreement with theoretical predictions of perturbative QCD and the Dyson Schwinger equation, and in disagreement with predictions of the Scalar Diquark dominance model. Finally, we also predict $F_2^{^3\mathrm{He}}/F_2^{^3\mathrm{H}}$, recently measured, yet unpublished, by the MARATHON collaboration, the nuclear correction function that is needed to extract $F_2^n/F_2^p$ from $F_2^{^3\mathrm{He}}/F_2^{^3\mathrm{H}}$, and the theoretical uncertainty associated with this extraction.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

A hybrid-kinetic simulation tool for non-thermal warm x-ray z-pinch sources, with gas-puff and wire array exemplars

Increasing the fluence of z-pinch x-ray radiation sources above ∼ 10 keV has been a long-standing goal for scientists at Sandia National Laboratories’ Z Machine. Optimizing sources for non-thermal “cold Kα” emission in higher atomic-number materials appears to be a promising path to increase warm x-ray yield. However, this emission is generated by supra-thermal electrons, which are not treated in the magnetohydrodynamic (MHD) codes that are typically used in z-pinch source development. MHD codes do not allow for charge separation or space-charge-generated electric fields, and constrain particle kinematics to Maxwellian distributions. The kinetic codes which do accommodate discrete, non-thermal energy distributions are computationally prohibitive when modeling plasmas near solid density and when modeling/tracking higher ionization states. Thus, modeling non-thermal z-pinch sources requires a new simulation tool. In this report, we present a new hybrid modeling capability that uses the fast features of MHD-type particles to the greatest extent possible, then transitions to the slower but more complete kinetic particle treatment to correctly capture the particle energy spectra that generate non-thermal emission. This capability is founded on the fully-relativistic particle-in-cell code Chicago, which already includes fluid particle treatments. The governing equations and hybrid methodology presented here are applied in simulations of an argon gas-puff and a molybdenum wire-array to provide preliminary code validation. The argon simulation is compared to measured implosion times and yields from Jones et al., Phys. Plasmas 22, 020706 (2015). The simulated x-ray yield is within 25% of measurements and the implosion times agree within a few percent. The molybdenum wire array simulation captures the implosion timing reported in Hansen et al., Phys. Plasmas 21, 031202 (2014), but work is needed to verify the available EOS table. These exemplar simulations represents the type of non-thermal sources that will be developed using the hybrid code capability going forward.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗