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At least 667 records · Page 37

Challenges and opportunities in verification and validation of low temperature plasma simulations and experiments

This paper describes the verification and validation (V&V) framework developed for the stochastic Particle-in-Cell, Direct Simulation Monte Carlo code Aleph. An ideal framework for V&V from the viewpoint of the authors is described where a physics problem is defined, and relevant physics models and parameters to the defined problem are assessed and captured in a Phenomena Identification and Ranking Table (PIRT). Furthermore, numerous V&V examples guided by the PIRT for a simple gas discharge are shown to demonstrate the V&V process applied to a real-world simulation tool with the overall goal to demonstrably increase the confidence in the results for the simulation tool and its predictive capability. Although many examples are provided here to demonstrate elements of the framework, the primary goal of this work is to introduce this framework and not to provide a fully complete implementation, which would be a much longer document. Comparisons and contrasts are made to more usual approaches to V&V, and techniques new to the low-temperature plasma community are introduced. Specific challenges relating to the sufficiency of available data (e.g., cross sections), the limits of ad hoc validation approaches, the additional difficulty of utilizing a stochastic simulation tool, and the extreme cost of formal validation are discussed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Feasibility Study on Implementing a Staggered-Grid Finite Volume Method for System Analysis Code Development Under the MOOSE Framework

Here, this work summarizes a feasibility study on testing numerical algorithms that are suitable and efficient for advanced system analysis code development under the mutli-physics framework, MOOSE. The key to the test bed is the implementation of high-order one-dimensional staggered-grid finite volume method (SG-FVM), and its direct interaction with the linear/nonlinear solver, PETSc. The test bed utilized a more flexible code structure to enable the finite volume method implementation and direct interacting with the solver package, instead of using the natively supported finite element method by the framework. Using a suite of selected test problems with different problem sizes and levels of complexity, the implemented SG-FVM demonstrated superior performance improvement against a direct finite element method implementation through MOOSE. On two computer systems, the speedup was observed to be significant, with at least one order of magnitude of solving time reduction. For a complex reactor model, transient simulation was performed using the newly developed finite volume method code, the results of which agree very well with the reference results from the finite element method code. Overall, this study demonstrates a successful feasibility study on the proposed numerical algorithms and software structure to support advanced system analysis tool development.

MOOSE↗

Numerical simulations of colliding jets in an external wind: application to 3C 75

ABSTRACT The radio galaxy 3C 75 is remarkable because it contains a pair of radio-loud active galaxies, each of which produces a two-sided jet, with the jet beams appearing to collide and merge to the west of the galaxies. Motivated by 3C 75, we have conducted three-dimensional hydrodynamic simulations of jet collisions. We have extended previous studies by modelling the physical properties of the cluster atmosphere, including an external wind, and using realistic jet powers obtained from observational data. We are able to produce a morphology similar to that of 3C 75. The simulations imply that direct contact between the bulk jet flows on the west of the source is required to produce a morphology consistent with 3C 75. We quantify how the merging jets decelerate, how the wind deflects the jets and cocoons, the entrainment of intra-cluster material into the cocoons, the cocoon energetics, and how the jet interactions generate enstrophy. By comparing simulations of pairs of two-sided jets with those of single two-sided sources, we determine how the interaction between two bipolar jets changes their evolution. The unprecedented sensitivity and angular resolution of upcoming observatories will lead to the detection of many more complex sources at high redshift, where interacting jets are expected to be more numerous. The morphology of these complex sources can provide significant insight into the conditions in their environments.

Musoke, G.↗

The Influence of an Interlayer on Dual Hydraulic Fractures Propagation

Multi-cluster hydraulic fracturing of long-range horizontal wells is an approach for enhancing the productivity of low-permeability shale reservoirs. In this study, RFPA-Petrol (rock failure process analysis on petroleum problems) is applied for modeling hydraulic fracture propagation in multilayered formations. RFPA-Petrol based on coupled hydraulic-mechanical-damage (HMD) modeling was first tested by modeling a laboratory scale experiment on a physical (cement) model with a single completion. The modeling demonstrated the capability of RFPA-Petrol for simulating hydraulic fracture propagation. Then, we used RFPA-Petrol to investigate how the difference in material properties between oil-bearing layers and interlayers and the fracturing fluid properties influence the propagation of dual fractures in multilayered laboratory-scale models. In this case, the models with geological discontinuities in the vertical direction are strongly heterogeneous and RFPA-Petrol simulations successfully modeled the fracture configurations.

58 GEOSCIENCES↗

Computational modeling of charge hopping dynamics along a disordered one-dimensional wire with energy gradients in quantum environments

This computational study investigates the effects of energy gradients on charge hopping dynamics along a one-dimensional chain of discrete sites coupled to quantum bath, which is modeled at the level of Pauli master equation (PME). This study also assesses the performance of different approximations for the hopping rates. Three different methods for solving the PME, a fourth order Runge–Kutta method, numerical diagonalization of the rate matrix followed by analytic propagation, and kinetic Monte Carlo simulation method, are tested and confirmed to produce virtually identical values of time dependent mean square displacement, diffusion constant, and mobility. Five different rate expressions, exact numerical evaluation of Fermi’s Golden Rule (FGR) rate, stationary phase interpolation (SPI) approximation, semiclassical approximation, classical Marcus rate, and Miller–Abrahams rate, are tested to help understand the effects of approximations in representing quantum environments in the presence of energy gradients. The results based on direct numerical evaluation of FGR rate exhibit transition from diffusive to non-diffusive behavior with the increase in the gradient and show that the charge transport in the quantum bath is more sensitive to the magnitude of the gradient and the disorder than in the classical bath. Among all the four approximations for the hopping rates, the SPI approximation is confirmed to work best overall. A comparison of two different methods to calculate the mobility identifies drift motion of the population distribution as the major source of non-diffusive behavior and provides more reliable information on the contribution of quantum bath.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Benchmarking of massively parallel phase-field codes for directional solidification

We present a detailed benchmark comparing two state-of-the-art phase-field implementations for simulating alloy solidification under experimentally relevant conditions. The study investigates the directional solidification of Al-3wt%Cu under high-velocity solidification conditions and SCN-0.46wt% camphor under microgravity conditions from National Aeronautics and Space Administration (NASA) DECLIC-DSI-R experiments. Both codes, one employing finite-difference discretization with uniform mesh and GPU-acceleration (GPU-PF) and the other one employing finite-element discretization with adaptive-mesh and CPU-parallelization (PRISMS-PF), solve the same quantitative phase-field formulation that incorporates an anti-trapping current for the solidification of dilute alloys. We evaluate the predictions of each code for dendritic morphology, primary spacing, and tip dynamics in both 2D and 3D, as well as their numerical convergence and computational performance. While existing benchmark problems have primarily focused on simplified or small-scale simulations, they do not reflect the computational and modeling challenges posed by employing experimentally relevant time and length scales. Our results provide a practical framework for assessing phase-field code performance as well as validating and facilitating their application in integrated computational materials engineering (ICME) workflows that require integration with realistic experimental data.

36 MATERIALS SCIENCE↗

Electronic Coherence and Coherent Dephasing in the Optical Control of Electrons in Graphene

Electronic coherence is of utmost importance for the access and control of quantum-mechanical solid-state properties. Using a purely electronic observable, the photocurrent, we measure a lower bound of the electronic coherence time of 22 ± 4 fs in graphene. The photocurrent is ideally suited to measure electronic coherence, as it is a direct result of coherent quantum-path interference, controlled by the delay between two ultrashort two-color laser pulses. The maximum delay for which interference between the population amplitude injected by the first pulse interferes with that generated by the second pulse determines the electronic coherence time. In particular, numerical simulations reveal that the experimental data yields a lower bound on the electronic coherence time, masked by coherent dephasing due to the broadband absorption in graphene. Overall, we expect that our results will significantly advance the understanding of coherent quantum control in solid-state systems ranging from excitation with weak fields to strongly driven systems.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

Behavior of solitary waves of coupled nonlinear Schrödinger equations subjected to complex external periodic potentials with odd-$\mathcal{PT}$ symmetry

In this work, we discuss the response of both moving and trapped solitary wave solutions of a two-component nonlinear Schrödinger system in 1 + 1 dimensions to an odd-$\mathcal{PT}$ external periodic complex potential. The dynamical behavior of perturbed solitary waves is explored by conducting numerical simulations of the nonlinear system and using a collective coordinate variational approximation. We present case examples corresponding to choices of parameter values and initial conditions involved therein. The results of the collective coordinate approximation are compared against numerical simulations where we observe qualitatively good agreement between the two. Unlike the case for a single-component solitary wave in a complex periodic $\mathcal{PT}$-symmetric potential, the collective coordinate equations do not have a small oscillation regime, and initially the height of the two components changes in opposite directions often causing instability. We find that the dynamic stability criteria we have used in the one-component case are a good indicator for the onset of dynamic instabilities in the present setup.

97 MATHEMATICS AND COMPUTING↗

Diffusion–convection model of runaway electrons due to large magnetohydrodynamic perturbations in post-thermal quench plasmas

Systematic test particle tracing simulations for runaway electrons (REs) are performed for six post-thermal quench equilibria from DIII-D and ITER, where large scale, kink-like n = 1 (n is the toroidal mode number) magnetohydrodynamic (MHD) instabilities are found. The modeled particle guiding center orbits allow extraction of the effective diffusion–convection coefficients of REs in the presence of large three-dimensional (3D) perturbations up to 10% of the equilibrium toroidal field. With a fixed spatial distribution of the field perturbation, the RE transport coefficients along the plasma radial coordinate track reasonably well with the surface-averaged perturbation level. A substantial variation in the value of the transport coefficients—by three orders of magnitude in most cases, however, occurs with varying launching location of REs along the plasma radius. Large 3D perturbations almost always lead to comparable diffusion and convection processes, meaning that diffusion alone is insufficient to describe the particle motion. At lower (but still high) level of perturbation, the RE convection is found to be dominant over diffusion. A similar observation is made when the perturbation is too strong. In the presence of large perturbation, the dependence of the RE transport on the particle energy is sensitive to the spatial distribution of the perturbation. Based on numerically obtained RE transport coefficients, an analytic fitting model is proposed to quantify the particle diffusion and convection processes due to large MHD events in post-thermal quench plasmas. The model is shown to reasonably well reproduce the direct test particle tracing results for the RE loss fraction and can, thus, be useful for incorporating into other kinetic RE codes in order to simulate the RE beam evolution in the presence of large 3D perturbations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Full-field quantitative visualization of shock-driven pore collapse and failure modes in PMMA

The dynamic collapse of pores under shock loading is thought to be directly related to hot spot generation and material failure, which is critical to the performance of porous energetic and structural materials. However, the shock compression response of porous materials at the local, individual pore scale is not well understood. This study examines, quantitatively, the collapse phenomenon of a single spherical void in PMMA at shock stresses ranging from 0.4 to 1.0 GPa. Using a newly developed internal digital image correlation technique in conjunction with plate impact experiments, full-field quantitative deformation measurements are conducted in the material surrounding the collapsing pore for the first time. The experimental results reveal two failure mode transitions as shock stress is increased: (i) the first in situ evidence of shear localization via adiabatic shear banding and (ii) dynamic fracture initiation at the pore surface. Numerical simulations using thermo-viscoplastic dynamic finite element analysis provide insights into the formation of adiabatic shear bands (ASBs) and stresses at which failure mode transitions occur. Further numerical and theoretical modeling indicates the dynamic fracture to occur along the weakened material inside an adiabatic shear band. Finally, analysis of the evolution of pore asymmetry and models for ASB spacing elucidate the mechanisms for the shear band initiation sites, and elastostatic theory explains the experimentally observed ASB and fracture paths based on the directions of maximum shear.

42 ENGINEERING↗

Dynamical Instabilities in Systems of Multiple Short-period Planets Are Likely Driven by Secular Chaos: A Case Study of Kepler-102

We investigated the dynamical stability of high-multiplicity Kepler and K2 planetary systems. Our numerical simulations find instabilities in ∼20% of the cases on a wide range of timescales (up to 5 × 10{sup 9} orbits) and over an unexpectedly wide range of initial dynamical spacings. To identify the triggers of long-term instability in multiplanet systems, we investigated in detail the five-planet Kepler-102 system. Despite having several near-resonant period ratios, we find that mean-motion resonances are unlikely to directly cause instability for plausible planet masses in this system. Instead, we find strong evidence that slow inward transfer of angular momentum deficit (AMD) via secular chaos excites the eccentricity of the innermost planet, Kepler-102 b, eventually leading to planet–planet collisions in ∼80% of Kepler-102 simulations. Kepler-102 b likely needs a mass ≳0.1 M {sub ⊕}, hence a bulk density exceeding about half Earth’s, in order to avoid dynamical instability. To investigate the role of secular chaos in our wider set of simulations, we characterize each planetary system’s AMD evolution with a “spectral fraction” calculated from the power spectrum of short integrations (∼5 × 10{sup 6} orbits). We find that small spectral fractions (≲0.01) are strongly associated with dynamical stability on long timescales (5 × 10{sup 9} orbits) and that the median time to instability decreases with increasing spectral fraction. Our results support the hypothesis that secular chaos is the driver of instabilities in many nonresonant multiplanet systems and also demonstrate that the spectral analysis method is an efficient numerical tool to diagnose long-term (in)stability of multiplanet systems from short simulations.

79 ASTRONOMY AND ASTROPHYSICS↗

Simulation Models for Exploring Magnetic Reconnection

Simulations have played a critical role in the advancement of our knowledge of magnetic reconnection. However, due to the inherently multiscale nature of reconnection, it is impossible to simulate all physics at all scales. For this reason, a wide range of simulation methods have been crafted to study particular aspects and consequences of magnetic reconnection. This article reviews many of these methods, laying out critical assumptions, numerical techniques, and giving examples of scientific results. Plasma models described include magnetohydrodynamics (MHD), Hall MHD, Hybrid, kinetic particle-in-cell (PIC), kinetic Vlasov, Fluid models with embedded PIC, Fluid models with direct feedback from energetic populations, and the Rice Convection Model (RCM).

79 ASTRONOMY AND ASTROPHYSICS↗

Generative unfolding with distribution mapping

Machine learning enables unbinned, highly-differential cross section measurements. A recent idea uses generative models to morph a starting simulation into the unfolded data. We show how to extend two morphing techniques, Schrödinger Bridges and Direct Diffusion, in order to ensure that the models learn the correct conditional probabilities. This brings distribution mapping (DM) to a similar level of accuracy as the state-of-the-art conditional generative unfolding methods. Numerical results are presented with a standard benchmark dataset of single jet substructure as well as for a new dataset describing a 22-dimensional phase space of Z+2 -jets.

Butter, Anja↗

The MOOSE fluid properties module

The fluid properties module in MOOSE~\cite{lindsay2022moose} serves a variety of fluid simulation applications based on MOOSE, including the MOOSE Navier Stokes module~\cite{moose_ns}, Pronghorn~\cite{pgh}, the MOOSE thermal hydraulics module, SAM~\cite{sam}, RELAP-7~\cite{relap7}, Sockeye~\cite{sockeye}, Pronghorn-subchannel~\cite{subchannel} and the MOOSE porous flow module~\cite{porous}. These applications are used to solve coarse mesh multi-dimensional thermal-hydraulics~\cite{pgh}, 1D systems analysis~\cite{sam,relap7} in nuclear reactor analysis, heat pipe modeling~\cite{sockeye} and porous flow simulations~\cite{porous} for underground gas storage and water seepage. The use of consistent fluid properties across fluid flow applications facilitates coupled flow simulations~\cite{anl_sam_pgh,osti_1889653}. Each application has historically driven the implementation of several fluid properties, which were later extended to be compatible with other applications. The unique diversity of applications of the module, due to its presence in MOOSE, has driven its expansion to new fluids, such as advanced nuclear reactor coolants and, more recently, arbitrary functions or tables-based property definitions, as detailed in section~\ref{content}, as well as numerous thermophysical properties and variable sets, as detailed in subsection~\ref{sec:prop}. The need for different discretizations of flow equations based on the compressibility of the fluid has motivated support for both primitive (pressure- and temperature-based) and conservative (internal energy- and specific volume-based) flow variables in the module. Thermodynamic relations are used to convert between these two formulations, as needed. The module serves a dual purpose of providing fluid properties for direct use in flow simulations and facilitating the implementation of user-specific fluid properties. Contributions of new properties for existing fluids or new fluids are strongly encouraged.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

The influence of kinematics of deformation on polycrystalline halite dynamic recrystallization: Full-field simulation of simple shear versus pure shear

Rock salt, composed mainly of halite, flows viscoplastically over a wide range of geological conditions, strongly impacting the dynamic evolution of sedimentary basins and orogens. Understanding how dislocation creep, which involves dislocation glide, intracrystalline recovery and dynamic recrystallization, influences the microstructure and rheology of halite under various deformation kinematics and temperatures is crucial for enhancing knowledge of salt flow dynamics. Here, this study employs a full-field numerical simulation method to compare the viscoplastic deformation of polycrystalline halite under simple shear and pure shear conditions up to a natural strain of ε = 1.5 at temperatures ranging from 100 °C to 300 °C. The results are presented in terms of crystallographic preferred orientation (CPO), grain shape preferred orientation (SPO), subgrain boundary direction, grain size and strain rate distribution. The results indicate that the crystallographic anisotropy of individual halite crystals is transferred to the polycrystalline scale, resulting in strain localization, particularly in simple shear simulations. The kinematics of deformation affect the evolution and distribution of high strain-rate bands, determining the direction of intragranular substructures and the morphology of strain-induced grain boundaries, with minimal impact on grain size. The intensity of grain boundary migration increases with temperature, significantly influencing grain morphology and size, thereby obscuring strain localization, while having little effect on CPOs. At low strain (ε < 1.0), CPOs relative to both the maximum shortening direction and the grain SPO are similar regardless of the deformation kinematics. At high strain (ε > 1.0), simple shear CPOs exhibit three stronger {100} maxima with a monoclinic symmetry relative to the grain SPO compared to the six {100} maxima with an orthotropic symmetry relative to the grain SPO generated under pure shear. Therefore, microstructures and CPOs can serve as indicators of the strain path in polycrystalline halite under various conditions, aiding in determining the shear sense and elucidating the deformation kinematics of salt structures.

58 GEOSCIENCES↗

Structure of iso-density sets in supersonic isothermal turbulence

Context: The gas density structure of the cold molecular phase of the interstellar medium is the main controller of star formation. Aims: A theoretical framework is proposed to describe the structural content of the density field in isothermal supersonic turbulence. Methods: It makes use of correlation and structure functions of the phase indicator field defined for different iso-density values. The relations between these two-point statistics and the geometrical features of iso-density sets such as the volume fraction, the surface density, the curvature, and fractal characteristics are provided. An exact scale-by-scale budget equation is further derived revealing the role of the turbulent cascade and dilation on the structural evolution of the density field. Although applicable to many flow situations, this tool is here first invoked for characterising supersonic isothermal turbulence, using data from the currently best-resolved numerical simulation. Results: We show that iso-density sets are surface fractals rather than mass fractals, with dimensions that markedly differ between dilute, neutral, and dense regions. The surface–size relation is established for different iso-density values. We further find that the turbulent cascade of iso-density sets is directed from large towards smaller scales, in agreement with the classical picture that turbulence acts to concentrate more surface into smaller volumes. Intriguingly, there is no range of scales that complies with a constant transfer rate in the cascade, challenging our fundamental understanding of interstellar turbulence. Finally, we recast the virial theorem in a new formulation drawing an explicit relation between the aforementioned geometrical measures and the dynamics of iso-density sets.

79 ASTRONOMY AND ASTROPHYSICS↗

Microcanonical rates from ring-polymer molecular dynamics: Direct-shooting, stationary-phase, and maximum-entropy approaches

We address the calculation of microcanonical reaction rates for processes involving significant nuclear quantum effects using ring-polymer molecular dynamics (RPMD), both with and without electronically non-adiabatic transitions. After illustrating the shortcomings of the naive free-particle direct-shooting method, in which the temperature of the internal ring-polymer modes is set to the translational energy scale, we investigate alternative strategies based on the expression for the microcanonical rate in terms of the inverse Laplace transform of the thermal reaction rate. It is shown that simple application of the stationary-phase approximation (SPA) dramatically improves the performance of the microcanonical rates using RPMD, particularly in the low-energy region where tunneling dominates. Using the SPA as a Bayesian prior, numerically exact RPMD microcanonical rates are then obtained using maximum entropy inversion of the thermal reaction rates for both electronically adiabatic and non-adiabatic model systems. Finally, the direct-shooting method is revisited using the SPA-determined temperature for the internal ring-polymer modes, leading to a simple, direct-simulation method with improved accuracy in the tunneling regime. This work suggests a general strategy for the extraction of microcanonical dynamical quantities from RPMD (or other approximate thermal) simulations.

Tao, Xuecheng↗

Direct implicit and explicit energy-conserving particle-in-cell methods for modeling of capacitively coupled plasma devices

Achieving large-scale kinetic modeling is a crucial task for the development and optimization of modern plasma devices. With the trend of decreasing pressure in applications, such as plasma etching, kinetic simulations are necessary to self-consistently capture the particle dynamics. The standard, explicit, electrostatic, momentum-conserving particle-in-cell method suffers from restrictive stability constraints on spatial cell size and temporal time step, requiring resolution of the electron Debye length and electron plasma period, respectively. This results in a very high computational cost, making the technique prohibitive for large volume device modeling. We investigate the direct implicit algorithm and the explicit energy conserving algorithm as alternatives to the standard approach, both of which can reduce computational cost with a minimal (or controllable) impact on results. These algorithms are implemented into the well-tested EDIPIC-2D and LTP-PIC codes, and their performance is evaluated via 2D capacitively coupled plasma discharge simulations. The investigation reveals that both approaches enable the utilization of cell sizes larger than the Debye length, resulting in a reduced runtime, while incurring only minor inaccuracies in plasma parameters. The direct implicit method also allows for time steps larger than the electron plasma period; however, care must be taken to avoid numerical heating or cooling. It is demonstrated that by appropriately adjusting the ratio of cell size to time step, it is possible to mitigate this effect to an acceptable level.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗