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Extension of the PINN diffusion model to k-eigenvalue problems

This paper extends our recent work on the Physics-Informed Neural Networks (PINN) approach for the fixed source diffusion models and applies it to the diffusion theory based k-eigenvalue problems. To make the PINN equitable for the eigenvalue problems, we introduce a novel integral regularization term to the loss function in the framework, and allow the direct inference of the principal eigenvalue and the associated eigenfunction. The regularization term enforces a pre-defined value on the integration of the model predictions, and this value can be directly related to a physical property of the system. We also introduce an additional learnable parameter to approximate the principal eigenvalue. As a proof of principle, we solve the one-group two-dimensional k-eigenvalue neutron diffusion equation in this work. We then provide two numerical examples to demonstrate the applicability of the PINN approach. In each example, we solve the k-eigenvalue diffusion equation in a multi-region configuration constrained with a set of Robin boundary conditions for generality. We use a FEM solution based on the power-iteration method to verify the results of the PINN solution. The results showed relative percentage error in the predicted eigenvalue of about 0.77% and about 1.2% for example 1 and example 2, respectively. The mean absolute error in the predicted flux for example 1 is ∼ 0.002 and for example 2 is ∼ 0.0024. These results indicate some preliminary successes of the PINN application to k-eigenvalue problems. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Structure of confined laminar spray diffusion flames: Numerical investigation

The structure of confined laminar spray diffusion flames is investigated numerically by solving the gas-phase conservation equations for mass species, continuity, momentum, and energy and the liquid-phase equations for droplet position, velocity, size, and temperature. A one-step global reaction scheme along with six equilibrium reactions are employed to model the flame chemistry. Monodisperse as well as polydisperse sprays are considered. The numerical results demonstrate that liquid spray flames substantially differ from gaseous flames in their structure, i.e., temperature, concentration, and velocity fields, shape, and dimensions under the same conditions. Spray flames are predicted to be taller and narrower than their counterpart gaseous ones and their shapes are almost cylindrical. This is in agreement with experimental observations. The numerical computations also show that the use of the equilibrium reactions with the one-step reaction scheme decreases the flame temperature compared to the one-step reaction scheme without the equilibrium reactions and more importantly increases the surface area of the flame zone due to a phenomenon termed 'equilibrium broadening.' The spray flames also possess a finite thickness with minimal overlap of the fuel and oxygen species. A case for which a fuel-mixture consisting of 20 to 80 percent gas-liquid by mass is introduced into the combustor is also investigated and compared with predictions using only gaseous or liquid fuel.

Mawid, M. A.↗

The eigenmode perspective of NMR spin relaxation in proteins

We developed in recent years the two-body (protein and probe) coupled-rotator slowly relaxing local structure (SRLS) approach for elucidating protein dynamics from NMR spin relaxation. So far we used as descriptors the set of physical parameters that enter the SRLS model. They include the global (protein-related) diffusion tensor, D{sub 1}, the local (probe-related) diffusion tensor, D{sub 2}, and the local coupling/ordering potential, u. As common in analyzes based on mesoscopic dynamic models, these parameters have been determined with data-fitting techniques. In this study, we describe structural dynamics in terms of the eigenmodes comprising the SRLS time correlation functions (TCFs) generated by using the best-fit parameters as input to the Smoluchowski equation. An eigenmode is a weighted exponential with decay constant given by an eigenvalue of the Smoluchowski operator, and weighting factor determined by the corresponding eigenvector. Obviously, both quantities depend on the SRLS parameters as determined by the SRLS model. Unlike the set of best-fit parameters, the eigenmodes represent patterns of motion of the probe-protein system. The following new information is obtained for the typical probe, the {sup 15}N−{sup 1}H bond. Two eigenmodes, associated with the protein and the probe, dominate when the time scale separation is large (i.e., D{sub 2} ≫ D{sub 1}), the tensorial properties are simple, and the local potential is either very strong or very weak. When the potential exceeds these limits while the remaining conditions are preserved, new eigenmodes arise. The multi-exponentiality of the TCFs is associated in this case with the restricted nature of the local motion. When the time scale separation is no longer large, the rotational degrees of freedom of the protein and the probe become statistically dependent (coupled dynamically). The multi-exponentiality of the TCFs is associated in this case with the restricted nature of both the local and the global motion. The effects of local diffusion axiality, potential strength, and extent of mode-coupling on the eigenmode setup are investigated. We detect largely global motional or largely local motional eigenmodes. In addition, we detect mixed eigenmodes associated with correlated/prograde or anti-correlated/retrograde rotations of the global (D{sub 1}) and local (D{sub 2}) motional modes. The eigenmode paradigm is applied to N−H bond dynamics in the β-sheet residue K19, and the α-helix residue A34, of the third immunoglobulin-binding domain of streptococcal protein G. The largest contribution to the SRLS TCFs is made by mixed anti-correlated D{sub 1} and D{sub 2} eigenmodes. The next largest contribution is made by D{sub 1}-dominated eigenmodes. Eigenmodes dominated by the local motion contribute appreciably to A34 and marginally to K19. Correlated D{sub 1} and D{sub 2} eigenmodes contribute exclusively to K19 and do not contribute above 1% to A34. The differences between K19 and A34 are delineated and rationalized in terms of the best-fit SRLS parameters and mode-mixing. It may be concluded that eigenmode analysis is complementary and supplementary to data-fitting-based analysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Consideration of Grain Size Distribution in the Diffusion of Fission Gas to Grain Boundaries

We analyze the accumulation of fission gas on grain boundaries in a polycrystalline microstructure with a distribution of grain sizes. The diffusion equation is solved throughout the microstructure to evolve the gas concentration in space and time. Grain boundaries are treated as infinite sinks for the gas concentration, and we monitor the cumulative gas inventory on each grain boundary throughout time. We consider two important cases: first, a uniform initial distribution of gas concentration without gas production (correlating with post-irradiation annealing), and second, a constant gas production rate with no initial gas concentration (correlating with in-reactor conditions). The results show that a single-grain-size model, such as the Booth model, over predicts the gas accumulation on grain boundaries compared with a polycrystal with a grain size distribution. Also, a considerable degree of scatter, or variability, exists in the grain boundary gas accumulation when comparing all of the grain boundaries in the microstructure.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Exchange and spin states in quantum dots under strong spatial correlations. Computer simulation by the Feynman path integral method

The fundamental laws in the behavior of electrons in model quantum dots that are caused by exchange and strong Coulomb correlations are studied. The ab initio path integral method is used to numerically simulate systems of two, three, four, and six interacting identical electrons confined in a three-dimensional spherical potential well with a parabolic confining potential against the background of thermal fluctuations. The temperature dependences of spin and collective spin magnetic susceptibility are calculated for model quantum dots of various spatial sizes. A basically exact procedure is proposed for taking into account the permutation symmetry and the spin state of electrons, which makes it possible to perform numerical calculations using modern computer facilities. The conditions of applicability of a virial energy estimator and its optimum form in exchange systems are determined. A correlation estimator of kinetic energy, which is an alternative to a basic estimator, is suggested. A fundamental relation between the kinetic energy of a quantum particle and the character of its virtual diffusion in imaginary time is demonstrated. The process of natural 'pairing' of electron spins during the compression of a quantum dot and cooling of a system is numerically reproduced in terms of path integrals. The temperature dependences of the spin magnetic susceptibility of electron pairs with a characteristic maximum caused by spin pairing are obtained.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

The drift field model applied to the lithium-containing silicon solar cell

The drift field model used by Wolf (1963) to calculate the short-circuit current was extended to permit calculations of the open-circuit voltage and the maximum power under conditions of illumination of either tungsten (2800 C) source or air mass zero sunlight. Voltages were calculated using an expression for the drift field diode saturation current. The model, applied to the oxygen-rich (C-13 group) lithium solar cells, was used to calculate the pre- and post-electron bombardment trends of the open-circuit voltage, maximum power, and short-circuit current for lithium gradients in the range from 10 to the 18th power to 10 to the 19th power Li/cm to the 4th power. Diffusion length degradation and carrier removal effects were sufficient to predict the cell performance up to 3 x 10 to the 14th electrons per sq cm. Beyond this fluence it was necessary to include drift field removal effects.

Godlewski, M. P.↗

Numerical modeling of Bridgman growth of PbSnTe in a magnetic field

In this work we study heat and mass transport, fluid motion, and solid/liquid phase change in the process of steady Bridgman growth of Pb(.8)Sn(.2)Te (LTT) in an axially-imposed uniform magnetic field under terrestrial and microgravity conditions. In particular, this research is concerned with the interrelationships among segregation, buoyancy-driven convection, and magnetic damping in the LTT melt. The main objectives are to provide a quantitative understanding of the complex transport phenomena during solidification of the nondilute binary of LTT, to provide estimates of the strength of magnetic field required to achieve the desired diffusion-dominated growth, and to assess the role of magnetic damping for space and earth based control of the buoyancy-induced convection. The problem was solved by using FIDAP and numerical results for both vertical and horizontal growth configurations with respect to the acceleration of gravity vector are presented.

Yao, Minwu↗

Effects of G-Jitter on Interfacial Dynamics of Two Miscible Liquids: Application of MIM

We designed an experiment to examine the effects of g-jitter on mixing of two miscible liquids using the Microgravity Vibration Isolation Mount (MIM). The global bifurcation of the interface was observed with the MIM operating alternatively to either transmit the g-jitter, isolate from the g-jitter or to provide controlled vibration levels with well defined amplitude and frequency content. With the MIM in isolation mode, the interface remains stationary indicating buoyancy induced convection is negligibly small such that mixing occurs via intrinsic mass diffusion without the masking effect of vibration driven convection. Analytical and computational results are in agreement with the experimental findings. Operation of the MIM in forced mode with conditions typical of g-jitter shows that vibration induced convective flows can excite instability mechanisms such as Kelvin-Helmholtz to generate large amplitude quasi-stationary waves oriented vertically for various cases with Stokes-Reynolds number in the range of 0.003 to 0.5. The two and four mode quasi-stationary waves are also predicted with a mathematical model. Though unplanned, the effect of a primary thruster filing was captured and shown to cause a catastrophic bifurcation, enhancing local mass transport. In light of the findings, experiments planned for the International Space Station should consider the potential effects of g-jitter.

Duval, Walter M. B.↗

Automated Parameterized CFD Simulations of Phase-Change Material Embedded Heat Exchangers

Thermal storage can be implemented using Phase-Change Materials (PCM), which absorb significant latent heat with a relatively small temperature change. PCM phase-change processes are transient and are driven by thermal diffusion and natural convection – the latter, especially for melting process. Modeling and simulation of PCM heat exchangers is typically computationally intensive due to the relative complex time-dependent underlying physics. This paper presents a study investigating a single straight tube with circular transverse fins in the vertical orientation, using PCM’s with 37oC nominal melting temperature, leveraging automated parametric CFD simulations. The computational domain is reduced to 2D axisymmetric for a segment of the HX comprising a region in between two fins with constant wall temperature as boundary condition. This approach allows for faster evaluations of the transient thermal characteristics for a given design space of interest. Correlations and reduced order models (ROM’s) are developed. Results indicate that the ROM’s reproduce the CFD simulations with high accuracy for designs from the training data set, however, designs from cross-validation and test sets do not always have good agreement. The limited number of designs in the training set is a possible cause for the lack of robustness of the ROM’s and thus additional training designs will be added in future work. The ROM’s solve the simulations on average 500,000 times faster than CFD.

25 ENERGY STORAGE↗

An ab initio model for the modulation of galactic cosmic-ray electrons

The modulation of galactic cosmic-ray electrons is studied using an ab initio three-dimensional steady state cosmic-ray modulation code in which the effects of turbulence on both the diffusion and drift of these cosmic-rays are treated as self-consistently as possible. A significant refinement is that a recent two-component turbulence transport model is used. This model yields results in reasonable agreement with observations of turbulence quantities throughout the heliosphere. The sensitivity of computed galactic electron intensities to choices of various turbulence parameters pertaining to the dissipation range of the slab turbulence spectrum, and to the choice of model of dynamical turbulence, is demonstrated using diffusion coefficients derived from the quasi-linear and extended nonlinear guiding center theories. Computed electron intensities and latitude gradients are also compared with spacecraft observations.

79 ASTRONOMY AND ASTROPHYSICS↗

Dynamics of Nanoparticles in Entangled Polymer Solutions

The mean square displacement < r 2 > of nanoparticle probes dispersed in simple isotropic liquids and in polymer solutions is interrogated using fluorescence correlation spectroscopy and single-particle tracking (SPT) experiments. Probe dynamics in different regimes of particle diameter (d), relative to characteristic polymer length scales, including the correlation length (ξ), the entanglement mesh size (a), and the radius of gyration (R g ), are investigated. In simple fluids and for polymer solutions in which d >> R g , long-time particle dynamics obey random-walk statistics < r 2 >:t, with the bulk zero-shear viscosity of the polymer solution determining the frictional resistance to particle motion. In contrast, in polymer solutions with d < R g , polymer molecules in solution exert noncontinuum resistances to particle motion and nanoparticle probes appear to interact hydrodynamically only with a local fluid medium with effective drag comparable to that of a solution of polymer chain segments with sizes similar to those of the nanoparticle probes. Under these conditions, the nanoparticles exhibit orders of magnitude faster dynamics than those expected from continuum predictions based on the Stokes–Einstein relation. SPT measurements further show that when d > a, nanoparticle dynamics transition from diffusive to subdiffusive on long timescales, reminiscent of particle transport in a field with obstructions. This last finding is in stark contrast to the nanoparticle dynamics observed in entangled polymer melts, where X-ray photon correlation spectroscopy measurements reveal faster but hyperdiffusive dynamics. As a result, we analyze these results with the help of the hopping model for particle dynamics in polymers proposed by Cai et al. and, on that basis, discuss the physical origins of the local drag experienced by the nanoparticles in entangled polymer solutions.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

Tools for Assessing Performance (TAP) Project: FY2023 Quarter 2 Report

LANL personnel presented TAP-sponsored work at the 103 rd Annual Meeting of the American Meteorological Society, which was held in Denver, CO in January 2023. There were four different presentations related to TAP-sponsored work that were given by LANL staff and studentsat this meeting: (1) Gloeckler, T., M. Nelson, H. Shah, M. Deshler, L. Wedell, R. Linn, N. Duboc, S. Pol, P. Bieringer, A. Annunzio, B. Martin, and H. Tinnesand, 2023. Testing Validity and Limitations of a Low-Order Diffusive Wake Model. 15 th Symposium on the Urban Environment, January 8-12, 2023, Denver, CO, U.S.A. (2) Nelson, M., H. Shah, T. Gloeckler, M. Deshler, L. Wedell, A. Ortega, R. Linn, N. Duboc, P. Conry, S. Pol, and H. Tinnesand, 2023. The Isolated Building Wake Experiment. Paper 1A.1. 24 th Symposium on Boundary Layers and Turbulence, January 8-12, 2023. Denver, CO, U.S.A. (3) Shah, H., M. Nelson, S. Pol, R. Linn, N. Duboc, and H. Tinnesand, 2023. Detailed Measurement of a Building Wake Under Real-World Atmospheric Conditions. Poster 102. 24 th Symposium on Boundary Layers and Turbulence, January 8-12, 2023, Denver, CO, U.S.A. (4) Wedell, L., M. Nelson, H. Shah, T. Gloeckler, M. Deshler, R. Linn, S. Pol, H. Tinnesand, 2023. The Isolated Building Wake Experiment: Using a Rotating Building to Mulitply the Number of Wake Measurement Locations without Moving the Instruments. Paper 1A.4A. 24 th Symposium on Boundary Layers and Turbulence, January 8-12, 2023, Denver, CO, U.S.A.

54 ENVIRONMENTAL SCIENCES↗

Analytical model for the density distribution in the Io plasma torus

An analytical model is developed for the diffusive equilibrium plasma density distribution in the Io plasma torus. The model has been employed successfully to follow the ray path of plasma waves in the multi-ion Jovian magnetosphere; it would also be valuable for other studies of the Io torus that require a smooth and continuous description of the plasma density and its gradients. Validity of the analytical treatment requires that the temperature of thermal electrons be much lower than the ion temperature and that superthermal electrons be much less abundant than the thermal electrons; these two conditions are satisfied in the warm outer region of the Io torus from L = 6 to L = 10. The analytical solutions agree well with exact numerical calculations for the most dense portion of the Io torus within 30 deg of the equator.

Mei, YI↗

Unsteady Crystal Growth Due to Step-Bunch Cascading

Based on our experimental findings of growth rate fluctuations during the crystallization of the protein lysozym, we have developed a numerical model that combines diffusion in the bulk of a solution with diffusive transport to microscopic growth steps that propagate on a finite crystal facet. Nonlinearities in layer growth kinetics arising from step interaction by bulk and surface diffusion, and from step generation by surface nucleation, are taken into account. On evaluation of the model with properties characteristic for the solute transport, and the generation and propagation of steps in the lysozyme system, growth rate fluctuations of the same magnitude and characteristic time, as in the experiments, are obtained. The fluctuation time scale is large compared to that of step generation. Variations of the governing parameters of the model reveal that both the nonlinearity in step kinetics and mixed transport-kinetics control of the crystallization process are necessary conditions for the fluctuations. On a microscopic scale, the fluctuations are associated with a morphological instability of the vicinal face, in which a step bunch triggers a cascade of new step bunches through the microscopic interfacial supersaturation distribution.

Vekilov, Peter G.↗

Navier-Stokes Aerodynamic Simulation of the V-22 Osprey on the Intel Paragon MPP

The paper will describe the Development of a general three-dimensional multiple grid zone Navier-Stokes flowfield simulation program (ENS3D-MPP) designed for efficient execution on the Intel Paragon Massively Parallel Processor (MPP) supercomputer, and the subsequent application of this method to the prediction of the viscous flowfield about the V-22 Osprey tiltrotor vehicle. The flowfield simulation code solves the thin Layer or full Navier-Stoke's equation - for viscous flow modeling, or the Euler equations for inviscid flow modeling on a structured multi-zone mesh. In the present paper only viscous simulations will be shown. The governing difference equations are solved using a time marching implicit approximate factorization method with either TVD upwind or central differencing used for the convective terms and central differencing used for the viscous diffusion terms. Steady state or Lime accurate solutions can be calculated. The present paper will focus on steady state applications, although time accurate solution analysis is the ultimate goal of this effort. Laminar viscosity is calculated using Sutherland's law and the Baldwin-Lomax two layer algebraic turbulence model is used to compute the eddy viscosity. The Simulation method uses an arbitrary block, curvilinear grid topology. An automatic grid adaption scheme is incorporated which concentrates grid points in high density gradient regions. A variety of user-specified boundary conditions are available. This paper will present the application of the scalable and superscalable versions to the steady state viscous flow analysis of the V-22 Osprey using a multiple zone global mesh. The mesh consists of a series of sheared cartesian grid blocks with polar grids embedded within to better simulate the wing tip mounted nacelle. MPP solutions will be shown in comparison to equivalent Cray C-90 results and also in comparison to experimental data. Discussions on meshing considerations, wall clock execution time, load balancing, and scalability will be provided.

Vadyak, Joseph↗

Generative learning for slow manifolds and bifurcation diagrams

In dynamical systems characterized by separation of time scales, the approximation of so called “slow manifolds”, on which the long term dynamics lie, is a useful step for model reduction. Initializing on such slow manifolds is a useful step in modeling, since it circumvents fast transients, and is crucial in multiscale algorithms (like the equation-free approach) alternating between fine scale (fast) and coarser scale (slow) simulations. In a similar spirit, when one studies the infinite time dynamics of systems depending on parameters, the system attractors (e.g., its steady states) lie on bifurcation diagrams (curves for one-parameter continuation, and more generally, on manifolds in state parameter space. Sampling these manifolds gives us representative attractors (here, steady states of ODEs or PDEs) at different parameter values. Algorithms for the systematic construction of these manifolds (slow manifolds, bifurcation diagrams) are required parts of the “traditional” numerical nonlinear dynamics toolkit. In more recent years, as the field of Machine Learning develops, conditional score-based generative models (cSGMs) have been demonstrated to exhibit remarkable capabilities in generating plausible data from target distributions that are conditioned on some given label. It is tempting to exploit such generative models to produce samples of data distributions (points on a slow manifold, steady states on a bifurcation surface) conditioned on (consistent with) some quantity of interest (QoI, observable). In this work, we present a framework for using cSGMs to quickly (a) initialize on a low-dimensional (reduced-order) slow manifold of a multi-time-scale system consistent with desired value(s) of a QoI (a “label”) on the manifold, and (b) approximate steady states in a bifurcation diagram consistent with a (new, out-of-sample) parameter value. This conditional sampling can help uncover the geometry of the reduced slow-manifold and/or approximately “fill in” missing segments of steady states in a bifurcation diagram. Finally, the quantity of interest, which determines how the sampling is conditioned, is either known a priori or identified using manifold learning-based dimensionality reduction techniques applied to the training data.

Dynamical systems↗

Deterministic scattering of relativistic electron beams by off-resonant circularly polarized electromagnetic waves

A mechanism is presented whereby relativistic electron beams localized in phase space are deterministically scattered by coherent circularly polarized electromagnetic waves without stochastic processes. It is shown via an exact single-particle analysis that the condition for maximal scattering is an off-resonant condition, contrary to previous kinetic analyses that predict maximal diffusion or interaction at exact resonance or its harmonics. The mechanism, verified by single-particle simulations, enables a fast, nonlinear redistribution of the beam particles. A possible application of this mechanism to runaway electron suppression is presented.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

THE HYDROMAGNETIC INTERIOR OF A SOLAR QUIESCENT PROMINENCE. II. MAGNETIC DISCONTINUITIES AND CROSS-FIELD MASS TRANSPORT

This second paper of the series investigates the transverse response of a magnetic field to the independent relaxation of its flux tubes of fluid seeking hydrostatic and energy balance, under the frozen-in condition and suppression of cross-field thermal conduction. The temperature, density, and pressure naturally develop discontinuities across the magnetic flux surfaces separating the tubes, requiring the finite pressure jumps to be compensated by magnetic-pressure jumps in cross-field force balance. The tangentially discontinuous fields are due to discrete currents in these surfaces, {delta}-function singularities in the current density that are fully admissible under the rigorous frozen-in condition but must dissipate resistively if the electrical conductivity is high but finite. The magnetic field and fluid must thus endlessly evolve by this spontaneous formation and resistive dissipation of discrete currents taking place intermittently in spacetime, even in a low-{beta} environment. This is a multi-dimensional effect in which the field plays a central role suppressed in the one-dimensional (1D) slab model of the first paper. The study begins with an order-of-magnitude demonstration that of the weak resistive and cross-field thermal diffusivities in the corona, the latter is significantly weaker for small {beta}. This case for spontaneous discrete currents, as an important example of the general theory of Parker, is illustrated with an analysis of singularity formation in three families of two-dimensional generalizations of the 1D slab model. The physical picture emerging completes the hypothesis formulated in Paper I that this intermittent process is the origin of the dynamic interiors of a class of quiescent prominences revealed by recent Hinode/SOT and SDO/AIA high-resolution observations.

79 ASTRONOMY AND ASTROPHYSICS↗