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At least 253 records · Page 14

HomPINNs: Homotopy physics-informed neural networks for learning multiple solutions of nonlinear elliptic differential equations

Physics-informed neural networks (PINNs) based machine learning is an emerging framework for solving nonlinear differential equations. However, due to the implicit regularity of neural network structure, PINNs can only find the flattest solution in most cases by minimizing the loss functions. In this paper, we combine PINNs with the homotopy continuation method, a classical numerical method to compute isolated roots of polynomial systems, and propose a new deep learning framework, named homotopy physics-informed neural networks (HomPINNs), for solving multiple solutions of nonlinear elliptic differential equations. The implementation of an HomPINN is a homotopy process that is composed of the training of a fully connected neural network, named the starting neural network, and training processes of several PINNs with different tracking parameters. The starting neural network is to approximate a starting function constructed by the trivial solutions, while other PINNs are to minimize the loss functions defined by boundary condition and homotopy functions, varying with different tracking parameters. These training processes are regraded as different steps of a homotopy process, and a PINN is initialized by the well-trained neural network of the previous step, while the first starting neural network is initialized using the default initialization method. Finally, several numerical examples are presented to show the efficiency of our proposed HomPINNs, including reaction-diffusion equations with a heart-shaped domain.

97 MATHEMATICS AND COMPUTING↗

Pressure falloff testing to characterize CO 2 plume and dry-out zone during CO 2 injection in saline aquifers

The fluid mobilities and the lateral extent of the CO 2 plume and the dry-out zone are among important unknowns required to effectively manage CO 2 storage in saline aquifers projects. These unknowns can be derived from pressure falloff testing which has been widely used to characterize the subsurface. This paper provides a three-region analytical solution for falloff pressure during the infinite-acting period of CO 2 injection in saline aquifers. The solution is derived using Laplace transformation technique of the governing diffusivity equations and the accompanying initial and boundary conditions. The exact solution is validated against numerical results obtained from a black-oil reservoir simulator for two cases. The solution is approximated into simple forms in real-time domain considering different time periods. Then, a graphical semi-log analysis technique based on the approximate solutions is provided as an interpretation tool of falloff tests where the fluid mobilities and the extents of dry-out zone and CO 2 plume can be inferred. The interpretation technique is applied to synthetic falloff test data to investigate its potential and reliability.

02 PETROLEUM↗

Learning effective stochastic differential equations from microscopic simulations: Linking stochastic numerics to deep learning

We identify effective stochastic differential equations (SDEs) for coarse observables of fine-grained particle- or agent-based simulations; these SDEs then provide useful coarse surrogate models of the fine scale dynamics. We approximate the drift and diffusivity functions in these effective SDEs through neural networks, which can be thought of as effective stochastic ResNets. The loss function is inspired by, and embodies, the structure of established stochastic numerical integrators (here, Euler–Maruyama and Milstein); our approximations can thus benefit from backward error analysis of these underlying numerical schemes. They also lend themselves naturally to “physics-informed” gray-box identification when approximate coarse models, such as mean field equations, are available. Existing numerical integration schemes for Langevin-type equations and for stochastic partial differential equations can also be used for training; we demonstrate this on a stochastically forced oscillator and the stochastic wave equation. Our approach does not require long trajectories, works on scattered snapshot data, and is designed to naturally handle different time steps per snapshot. We consider both the case where the coarse collective observables are known in advance, as well as the case where they must be found in a data-driven manner.

97 MATHEMATICS AND COMPUTING↗

Multiphysics and Multiscale Modeling of Coupled Transport of Chloride Ions in Concrete

Chloride ions (Cl−)-induced corrosion is one of the main degradation mechanisms in reinforced concrete (RC) structures. In most situations, the degradation initiates with the transport of Cl− from the surface of the concrete towards the reinforcing steel. The accumulation of Cl− at the steel-concrete interface could initiate reinforcement corrosion once a threshold Cl− concentration is achieved. An accurate numerical model of the Cl− transport in concrete is required to predict the corrosion initiation in RC structures. However, existing numerical models lack a representation of the heterogenous concrete microstructure resulting from the varying environmental conditions and the indirect effect of time dependent temperature and relative humidity (RH) on the water adsorption and Cl− binding isotherms. In this study, a numerical model is developed to study the coupled transport of Cl− with heat, RH and oxygen (O2) into the concrete. The modeling of the concrete microstructure is performed using the Virtual Cement and Concrete Testing Laboratory (VCCTL) code developed by the U.S. National Institute of Standards and Technology (NIST). The concept of equivalent maturation time is utilized to eliminate the limitation of simulating concrete microstructure using VCCTL in specific environmental conditions such as adiabatic. Thus, a time-dependent concrete microstructure, which depends on the hydration reactions coupled with the temperature and RH of the environment, is achieved to study the Cl− transport. Additionally, Cl− binding isotherms, which are a function of the pH of the concrete pore solution, Cl− concentration, and weight fraction of mono-sulfate aluminate (AFm) and calcium-silicate-hydrate (C-S-H), obtained from an experimental study by the same authors are utilized to account for the Cl− binding of cement hydration products. The temperature dependent RH diffusion was considered to account for the transport of Cl− with moisture transport. The temperature and RH diffusion in the concrete domain, composite theory, and Cl− binding and water adsorption isotherms are used in combination, to estimate the ensuing Cl− diffusion field within the concrete. The coupled transport process of heat, RH, Cl−, and O2 is implemented in the Multiphysics Object-Oriented Simulation Environment (MOOSE) developed by the U.S. Idaho National Laboratory (INL). The model was verified and validated using data from multiple experimental studies with different concrete mixture proportions, curing durations, and environmental conditions. Additionally, a sensitivity analysis was performed to identify that the water-to-cement (w/c) ratio, the exposure duration, the boundary conditions: temperature, RH, surface Cl− concentration, Cl− diffusion coefficient in the capillary water, and the critical RH are the important parameters that govern the Cl− transport in RC structures. In a case study, the capabilities of the developed numerical model are demonstrated by studying the complex 2D diffusion of Cl− in a RC beam located in two different climatic regions: warm and humid weather in Galveston, Texas, and cold and dry weather in North Minnesota, Minnesota, subjected to time varying temperature, RH, and surface Cl− concentrations.

composite theory↗

Numerical analyses of exponential time-differencing schemes for the solution of atmospheric models

In high-resolution numerical weather prediction models, fast-moving acoustic waves must be treated in a stable manner. Among the implicit–explicit (IMEX) schemes used for the solution of these models, horizontally explicit, vertically implicit (HEVI) methods show good stability and scalability on massively parallel machines. In this work, we present two classes of exponential time-differencing (ETD) methods for atmospheric models that use a HEVI splitting strategy, one being a three-stage method with the addition of artificial diffusion, the second based on a Strang splitting approach. Overall, the stability properties of the methods are analyzed and numerical examples are provided, which compare time-step restrictions and cost-to-accuracy ratios of the new methods with those for existing approaches.

54 ENVIRONMENTAL SCIENCES↗

Cosmic-Ray Feedback on Bistable Interstellar Medium Turbulence

Abstract While cosmic rays ( E ≳ 1 GeV) are well coupled to a galaxy’s interstellar medium (ISM) at scales of L > 100 pc, adjusting stratification and driving outflows, their impact on small scales is less clear. Based on calculations of the cosmic-ray diffusion coefficient from observations of the grammage in the Milky Way, cosmic rays have little time to dynamically impact the ISM on those small scales. Using numerical simulations, we explore how more complex cosmic-ray transport could allow cosmic rays to couple to the ISM on small scales. We create a two-zone model of cosmic-ray transport, with the cosmic-ray diffusion coefficient set at the estimated Milky Way value in cold gas but smaller in warm gas. We compare this model to simulations with a constant diffusion coefficient. Quicker diffusion through cold gas allows more cold gas to form compared to a simulation with a constant, small diffusion coefficient. However, slower diffusion in warm gas allows cosmic rays to take energy from the turbulent cascade anisotropically. This cosmic-ray energization comes at the expense of turbulent energy which would otherwise be lost during radiative cooling. Finally, we show our two-zone model is capable of matching observational estimates of the grammage for some transport paths through the simulation.

79 ASTRONOMY AND ASTROPHYSICS↗

A conservative Galerkin solver for the quasilinear diffusion model in magnetized plasmas

We propose a conservative Galerkin scheme for the quasilinear model in three-dimensional momentum space and three-dimensional spectral space, with cylindrical symmetry. We construct an unconditionally conservative weak form and use a discretization that preserves conservation properties independent of the wave emission probability. The discrete operators, combined with a consistent quadrature rule, preserve all the conservation laws rigorously. The proposed scheme is quite general: it works for both relativistic and non-relativistic systems, for both magnetized and unmagnetized plasmas, and even for problems with time-dependent dispersion relations. We represent the particle distribution by continuous basis functions and use discontinuous basis functions for the wave spectral energy density, which enables the application of a positivity-preserving technique. We adopt the marching simplex algorithm, designed initially for computer graphics, for numerical integration on the resonance manifold. Furthermore, the numerical examples with a bump-on-tail initial configuration show how the unstable waves produce strong momentum space diffusion.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Preconditioners for multiphase poromechanics with strong capillarity

This paper aims to enhance the performance of Newton–Krylov solvers for coupled poromechanical problems with two-phase flow. In particular, we investigate the impact of capillary pressure on preconditioning strategies. Capillarity complicates the coupling between the solid deformation and fluid pressure degrees of freedom, as well as increases the nonlinearity of the system. Depending on the capillary pressure relation used in the constitutive formulation, the flow equations may exhibit a spectrum of advection-dominated to diffusion-dominated behavior. We propose preconditioning approaches that account for this behavior and lead to robust numerical performance within a broad range of regimes.

42 ENGINEERING↗

Adaptations for gas exchange enabled the elongation of lepidopteran proboscises

The extensive biodiversification of butterflies and moths (Lepidoptera) is partly attributed to their unique mouthparts (proboscis [Pr]) that can span in length from less than 1 mm to over 280mm in Darwin's sphinx moths. Lepi-doptera, similar to other insects, are believed to inhale and exhale respiratory gases only through valve-like spi-racles on their thorax and abdomen, making gas exchange through the narrow tracheae (Tr) challenging for the elongated Pr. How Lepidoptera overcome distance effects for gas transport to the Pr is an open question that is important to understanding how the Pr elongated over evolutionary time. Here, we show with scanning electron microscopy and X-ray imaging that distance effects on gas exchange are overcome by previously unreported micropores on the Pr surface and by superhydrophobic Tr that prevent water loss and entry. We find that the density of micropores decreases monotonically along the Pr length with the maxima proportional to the Pr length and that micropore diameters produce a Knudsen number at the boundary between the slip and transition flow regimes. By numerical estimation, we further show that the respiratory gas exchange for the Pr predominantly occurs via diffusion through the micropores. In conclusion, these adaptations are key innovations vital to Pr elongation, which likely facilitated lepidopteran biodiversification and the radiation of angiosperms by coevolutionary processes.

59 BASIC BIOLOGICAL SCIENCES↗

First-passage time statistics on surfaces of general shape: Surface PDE solvers using Generalized Moving Least Squares (GMLS)

Here, we develop numerical methods for computing statistics of stochastic processes on surfaces of general shape with drift-diffusion dynamics d X t = a (X t ) dt + b(X t ) d W t . We formulate descriptions of Brownian motion and general drift-diffusion processes on surfaces. We consider statistics of the form u (x) = E x [$∫^{τ}_{0}$ g (X t ) dt ] + E x [ f (X τ )] for a domain Ω and the exit stopping time τ = inf t { t >0 | X i Ω}, where f , g are general smooth functions. For computing these statistics, we develop high-order Generalized Moving Least Squares (GMLS) solvers for associated surface PDE boundary-value problems based on Backward- Kolmogorov equations. We focus particularly on the mean First Passage Times (FPTs) given by the case f = 0, g = 1 where u (x) = E x [τ]. We perform studies for a variety of shapes showing our methods converge with high-order accuracy both in capturing the geometry and the surface PDE solutions. We then perform studies showing how statistics are influenced by the surface geometry, drift dynamics, and spatially dependent diffusivities.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Quantum Monte Carlo benchmarking of large noncovalent complexes in the L7 benchmark set

We have used diffusion Monte Carlo (DMC) to perform calculations on the L7 benchmark set. DMC is a stochastic numerical integration scheme in real-space and part of a larger set of quantum Monte Carlo methods. The L7 set was designed to test the ability of electronic structure methods to include dispersive interactions. While the agreement between DMC and quantum-chemical state-of-the-art methods is excellent for some of the structures, there are significant differences in others. In contrast to wavefunction-based quantum chemical methods, DMC is a first-principle many-body method with the many-body wavefunction evolving in real space. It includes explicitly all electron–electron interactions and is relatively insensitive to the size of the basis set.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Measurement of laser absorption in underdense plasmas using near-field imaging of the incident and transmitted beams

Measurements of laser absorption in high-temperature, underdense plasmas produced at the Omega Laser Facility are made using two near-field imaging detectors that diagnose the spatial profile and energy of the port P9 beam before and after it transmits through the plasma. The incident beam is sampled using a partial reflection from a full-aperture, (30 cm-diam) uncoated wedge pickoff located before the target chamber vacuum window and final focus lens assembly. A concave mirror reduces the reflected beam size, allowing it to be recorded directly using a charged-coupled device (CCD) camera. The P9 transmitted beam diagnostic (P9TBD) characterizes the transmitted light by terminating the expanded beam on a semi-transparent diffuser and imaging the illuminated surface using a lens and CCD camera. The P9TBD samples a numerical aperture twice as large as the input beam, allowing the energy of transmitted beams with moderate levels of beam spray to be measured accurately. Calibration shots with no plasma provide a path to infer absorption without absolute photometric calibration of either detector. Lastly, the cross-calibration between the two detectors was measured to remain stable at ±200 ppm, enabling measurements of total beam absorption below 1% with ±0.07% error.

47 OTHER INSTRUMENTATION↗

On the shear-current effect: toward understanding why theories and simulations have mutually and separately conflicted

ABSTRACT The shear-current effect (SCE) of mean-field dynamo theory refers to the combination of a shear flow and a turbulent coefficient β21 with a favourable negative sign for exponential mean-field growth, rather than positive for diffusion. There have been long-standing disagreements among theoretical calculations and comparisons of theory with numerical experiments as to the sign of kinetic ($\beta ^u_{21}$) and magnetic ($\beta ^b_{21}$) contributions. To resolve these discrepancies, we combine an analytical approach with simulations, and show that unlike $\beta ^b_{21}$, the kinetic SCE $\beta ^u_{21}$ has a strong dependence on the kinetic energy spectral index and can transit from positive to negative values at $\mathcal {O}(10)$ Reynolds numbers if the spectrum is not too steep. Conversely, $\beta ^b_{21}$ is always negative regardless of the spectral index and Reynolds numbers. For very steep energy spectra, the positive $\beta ^u_{21}$ can dominate even at energy equipartition urms ≃ brms, resulting in a positive total β21 even though $\beta ^b_{21}\lt 0$. Our findings bridge the gap between the seemingly contradictory results from the second-order-correlation approximation versus the spectral-τ closure, for which opposite signs for $\beta ^u_{21}$ have been reported, with the same sign for $\beta ^b_{21}\lt 0$. The results also offer an explanation for the simulations that find $\beta ^u_{21}\gt 0$ and an inconclusive overall sign of β21 for $\mathcal {O}(10)$ Reynolds numbers. The transient behaviour of $\beta ^u_{21}$ is demonstrated using the kinematic test-field method. We compute dynamo growth rates for cases with or without rotation, and discuss opportunities for further work.

79 ASTRONOMY AND ASTROPHYSICS↗

Optimal Experimental Design for Inverse Problems in the Presence of Observation Correlations

Optimal experimental design (OED) is the general formalism of sensor placement and decisions on the data collection strategy for engineered or natural experiments. This problem is prevalent in many critical fields such as battery design, numerical weather prediction, geosciences, environmental and urban studies. State-of-the-art computational methods for experimental design do not accommodate correlation structure in observational errors produced by many expensive-to-operate devices such as X-ray machines, radars, and satellites. Discarding evident data correlations leads to biased results, higher expenses, and waste of valuable resources. We present a general formulation of the OED formalism for model-constrained large-scale Bayesian linear inverse problems, where measurement errors are generally correlated. The proposed approach utilizes the Hadamard product of matrices to formulate the weighted-likelihood, and is valid for both finite as well as infinite-dimensional Bayesian inverse problems. Extensive numerical experiments are carried out for empirical verification of the proposed approach using an advection-diffusion model, where the objective is to optimally place a small set of sensors, under a limited budget, to predict the concentration of a contaminant in a closed and bounded domain.

Correlated observations↗

CEFR simulation using diffusion code system RAST-F

In this study, the RAST-F code system, which is based on the two-step approach that couples a multi-group cross-section generation Monte-Carlo (MC) code and a multi-group nodal diffusion solver, was used for the neutronic simulation of the CEFR start-up experiments. The numerical solution of the RAST-F system was verified against the full core MC solution MCS at all control rods fully inserted and withdrawn states. The RAST-F solution of the selected experimental simulations was compared against the measurement data. A good agreement between RAST-F and MCS solutions was observed with less than 120 pcm discrepancies and 1.2% root-mean-square error in terms of k{sub eff} and power distribution, respectively. Meanwhile, the RAST-F result agreed well with the experimental data within two-sigma of experimental uncertainty. The good agreement of these results indicates that RAST-F can be used to neutronic steady-state simulations for small core-size SFR, which was challenged to deterministic code systems. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

Formation of field-induced breakdown precursors on metallic electrode surfaces

Understanding the underlying factors responsible for higher-than-anticipated local field enhancements required to trigger vacuum breakdown on pristine metal surfaces is crucial for the development of devices capable of withstanding intense operational fields. In this study, we investigate the behavior of nominally flat copper electrode surfaces exposed to electric fields of hundreds of MV/m. Our novel approach considers curvature-driven diffusion processes to elucidate the formation of sharp breakdown precursors. To do so, we develop a mesoscale finite element model that accounts for driving forces arising from both electrostatic and surface-tension-induced contributions to the free energy. Our findings reveal a dual influence: surface tension tends to mitigate local curvature, while the electric field drives mass transport toward regions of high local field density. This phenomenon can trigger the growth of sharper protrusions, ultimately leading to a rapid enhancement of local fields and, consequently, to a runaway growth instability. We delineate supercritical and subcritical regimes across a range of initial surface roughness. Our numerical results are in qualitative agreement with experimentally reported data, indicating the potential practical relevance of field-driven diffusion in the formation of breakdown precursors.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Charge sharing in pixelated semiconductor sensors

The charge sharing between neighboring pixels in pixelated sensors can be used to measure particle or x-ray coordinates with accuracy better than the pixel pitch. The accurate model of the charge distribution shape is essential to achieve ultimate coordinate accuracy. The charge sharing is caused by charge carriers' diffusion on the path from the generation point to pixels. This paper is focused on the diffusion of the initially compact charge cloud in the field free region. The diffusion equation solutions are obtained using separation of variable and Fourier synthesis method for different initial conditions and resulting charge distributions are integrated over pixel areas. In conclusion, the look up table containing pre-calculated values for pixel charge fractions is proposed to speed up numerical calculations.

47 OTHER INSTRUMENTATION↗

Numerical Analysis of Liquid Metal MHD Flow and Heat Transfer for Open-Surface Li Divertor in FNSF

Within the ongoing U.S.-based program on the development of liquid metal plasma-facing components, numerical simulations and analyses are performed to address the feasibility of the open-surface Li divertor. In the previous scoping studies (Smolentsev, 2021), heat-removal capabilities of the divertor were assessed using a simplified flow model for a slug-type velocity profile and constant flow thickness. Here, new analyses take into account forces acting on the flowing Li layer. Three reduced-order mathematical models are applied under the conditions of the U.S. Fusion Nuclear Science Facility (FNSF) to access magnetohydrodynamic (MHD) flow development effects, velocity distribution, and surface waves: 1) fully developed MHD flow; 2) quasi-2-D developing MHD flow; and 3) multiphase MHD flow. The obtained results for MHD flows and the surface heat flux computed with the plasma code scrape-off layer plasma simulation for ITER (SOLPS-ITER) are then used as input data to compute the temperature distribution in the divertor by solving the convection–diffusion energy equation.

Smolentsev, Sergey↗