Large Simulation Domains Research Articles

Micro-jetting and Transverse Waves in Oblique Detonations

We present a highly-resolved 2D numerical simulation of a wedge-induced Oblique Detonation Wave (ODW) using a 9-species 21-reaction chemical kinetic mechanism for a stoichiometric H2-air mixture. Adaptive Mesh Refinement (AMR) is leveraged to obtain a resolution close to the continuum limit at the finest level (Δxfinest=0.78μm=20λ, where λ is the mean-free path of the fuel–air mixture), which spans the ODW front and its transverse waves. The simulation is performed for a sufficiently large domain, enabling us to unveil the multi-zonal structure of the ODW. We capture, for the first time, the onset of microscopic hypersonic jets (micro-jets) far downstream of the wedge tip associated with cellular structures resembling those of a multi-headed Normal Detonation Wave (NDW). In contrast, the upstream “cell-like” structure (christened as “pseudo-cellular” hence) are found to be devoid of these micro-jets with a morphology similar to that of single-headed NDWs, such as spinning/zig-zag detonations in tubes/2D channels, respectively. A detailed investigation into the transverse-shock structure downstream reveals that a colliding pair of transverse waves lead to the micro-jetting phenomenon. The absence of one of the pair of transverse waves in the upstream region results in the observed pseudo-cellular structures. The origin of these transverse waves in an ODW, unclear in previous literature, is shown to arise from coalescing and strengthening of Compression Waves (CWs) that are produced from two distinct mechanisms. During the “early” phase of the ODW stabilization, CWs are formed as a result of local blast events. In the subsequent “middle” phase, these are formed as a result of the shear-layer instabilities coupling with the local shock structure, leading to the so-called left-running transverse waves (LRTWs) upstream and the right-running transverse waves (RRTWs) downstream. The identified mechanisms offer a plausible explanation on why ODWs exhibit a multi-zonal morphology.Novelty and Significance StatementThe present study is one of the very few studies in the Oblique Detonation Wave (ODW) literature that includes multi-step chemistry while solving for the compressible reacting Navier-Stokes equations on a large simulation domain revealing the multi-zonal structure of the ODW. Furthermore, the resolution employed for the study approaches the continuum limit, making it on-par with the current state-of-the-art for ODW simulation. For the first time, this study has demonstrated the existence of microscopic hypersonic jets (micro-jets) far downstream of the wedge tip in a wedge-induced ODW and a method to isolate them in numerical simulations, leading to insights on the broader micro-jetting phenomenon in detonations. The existence of a cell-like (which we term as “pseudo-cellular”) region bearing similarity with that of single-headed spinning detonations is also noted due to the absence of a transverse wave family upstream. The exact physical mechanisms leading to the formation of transverse waves in ODW are also investigated, which were previously ambiguous in the literature.

On the reliability of the collective coordinate method to simulate metasurfaces with correlated disorder used for light management

High-index nanodisk metasurfaces with correlated disorder are promising as an anti-reflective metasurface for several optoelectronic devices. However, their computational analysis remains a major challenge since capturing the long-range scattering response of these disordered nanostructures requires a sufficiently large simulation domain, inhibiting simulation studies due to high computational costs. To overcome this challenge, we investigate the collective coordinate method (CCM) to identify smaller and optimal super-cells feasible for computational analysis that still represent the spatial correlation characteristics of the larger system. Our focus lies in determining the reliability of the optical response obtained from such optimized samples compared to ensemble-averaged unoptimized samples and large-scale samples that include long-range information. Our results in the context of solar cells indicate that CCM offers a robust solution across all scatterer parameters and domain sizes to accurately simulate the response of a large-scale system with hyperuniform disorder. Our work unlocks a use of such a reciprocal-space optimization scheme to reliably simulate metasurfaces with tailored disorder.

3D Corona Discharge Model and Its Use in the Presence of Wind During a Thunderstorm

In this study, the authors developed a three-dimensional (3D) numerical model for the diffusion of positive corona charges based on a 2D model with a uniform grid to explore the characteristics of corona discharge at a building tip during a thunderstorm in the presence of wind. The variable-grid meshing method is used to solve the problems of implementing a large simulation domain for thunder clouds (kilometer-scale) and the minute calculations of corona discharge at the tip (centimeter scale) in the 3D numerical simulation. The proposed model has advantages in terms of the acquisition of the parameters of corona charges and the spatial distribution of the electric field (E-field) in the environment. We used positive corona discharge at the tip of a building under a negative thunderstorm, along with three wind fields (horizontal wind, updraft, and downdraft with wind speeds of 10 m/s) as an example. The presence of the wind increased the density of corona charges at the tip, where the horizontal wind was the most beneficial for its occurrence. Moreover, the characteristics of distortion of the electric field around the tip were significantly different, owing to the different directions of the wind. Downdraft led to the maximum enhancement in the E-field above the tip, and updraft prompted the minimum increase in it, by only 1.19 times. However, the opposite results were obtained for the enhancement in the spatial range of the charges: The updraft led to the greatest increase in it, and the downdraft caused the smallest. Corona charges had an apparent shielding effect on the E-field below the tip and can even change the polarity of the E-field in a small area close to it. The strongest shielding effect on the ground E-field occurred in the case of the downdraft, which decreased the E-field to 0.36 times compared with that without the corona charges. On the contrary, corona discharge had the weakest shielding ability on the ground when it met the updraft. The horizontal wind had the largest range of shielding on the ground, of up to 14,699.36 m2, while the updraft had the lowest, at only 6,170.91 m2.

Investigations on prediction of ship noise using the FWH acoustic analogy with incompressible flow input

Ship noise predictions using FWH acoustic analogy with incompressible flow solution inputs are investigated for a model scale container vessel with a cavitating propeller. Numerical predictions of cavitation and hull pressure pulse predictions are validated first, comparing simulations performed for the tunnel test section and experimental measurements inside a large-size cavitation tunnel. The predictions agree well including the sheet cavitation development, tip vortex cavitation (TVC) bursting, convex shaped sheet cavitation closure line and the traveling re-entrant jet underneath the sheet cavity triggers the TVC bursting behavior.Noise predictions are performed within a large open simulation domain instead of the cavitation tunnel test section. With incompressible solutions, noise levels are predicted based on two different placements of Permeable/Porous Data Surfaces (PDS) where one encloses the cavitating propeller, rudder and downstream wake (PDS−L1) and one encloses the whole ship as a rectangular box (PDS−L2). The FWH noise predictions with impermeable surfaces (S−FWH) are also studied. Differences between predictions using PDS−L1, PDS−L2, and S−FWH are discussed.To compare calculated noise source level (Ls) at different noise receivers at varying distances, normalization assuming spherical spreading acoustic wave is used. In certain combinations of receiver point and method of acoustic computation, the predicted Ls agreed well comparing to experimental measurements, including the prediction with PDS−L2 and receiver close to the PDS and direct probed incompressible hydrodynamic pressure at similar receiver locations. However, with increasing distance to the receiver, the predicted Ls increases for higher frequencies and levels out at unrealistically high levels. To study this phenomenon, a free-field monopole representing the cavity structure dynamics is tested with different combination of PDS and receiver placements, using both incompressible and compressible input. This analysis gives a clear indication that the origin of this erroneous effect is the combination of the FWH acoustic analogy with an incompressible solver.

A perturbation approach for ultrafast calculation of RF field enhancements near medical implants in MRI

Patients with medical implants often are deprived of magnetic resonance imaging examination because of safety risks. One specific risk is the enhancement of the radiofrequency fields around the medical implant potentially resulting in significant tissue heating and damage. The assessment of this enhancement is a computationally demanding task, with simulations taking hours or days to converge. Conventionally the source of the radiofrequency fields, patient anatomy, and the medical implant are simulated concurrently. To alleviate the computational burden, we reformulate a fast simulation method that views the medical implant as a small perturbation of the simulation domain without the medical implant and calculates the radiofrequency fields associated with this perturbation. Previously, this method required an extensive offline stage where the result is intractable for large simulation domains. Currently, this offline stage is no longer required and the method is completely online. The proposed method results in comparable radiofrequency fields but is orders of magnitude faster compared to standard simulation technique; the finite-difference time-domain, the finite-sums, and the finite element methods. This acceleration could enable patient-specific and potentially online radiofrequency safety assessment.

Toward Physics-Based Nonergodic PSHA: A Prototype Fully Deterministic Seismic Hazard Model for Southern California

ABSTRACT We present a nonergodic framework for probabilistic seismic-hazard analysis (PSHA) that is constructed entirely of deterministic, physical models. The use of deterministic ground-motion simulations in PSHA calculations is not new (e.g., CyberShake), but prior studies relied on kinematic rupture generators to extend empirical earthquake rupture forecasts. Fully dynamic models, which simulate rupture nucleation and propagation of static and dynamic stresses, are still computationally intractable for the large simulation domains and many seismic cycles required to perform PSHA. Instead, we employ the Rate-State earthquake simulator (RSQSim) to efficiently simulate hundreds of thousands of years of M≥6.5 earthquake sequences on the California fault system. RSQSim produces full slip-time histories for each rupture, which, unlike kinematic models, emerge from frictional properties, fault geometry, and stress transfer; all intrinsic variability is deterministic. We use these slip-time histories directly as input to a 3D wave-propagation code within the CyberShake platform to obtain simulated Fmax=0.5 Hz ground motions. The resulting 3 s spectral acceleration ground motions closely match empirical ground-motion model (GMM) estimates of median and variability of shaking. When computed over a range of sources and sites, the variability is similar to that of ergodic GMMs. Variability is reduced for individual pairs of sources and sites that repeatedly sample a single path, which is expected for a nonergodic model. This results in increased exceedance probabilities for certain characteristic ground motions for a source–site pair, while decreasing probabilities at the extreme tails of the ergodic GMM predictions. We present these comparisons and preliminary fully deterministic physics-based RSQSim–CyberShake hazard curves, as well as a new technique for estimating within- and between-event variability through simulation.

VISUAL ANALYSIS OF INCONSISTENCIES IN HYDRAULIC SIMULATION DATA

Abstract. We present our contribution to the geovisualization and visual analysis of hydraulic simulation data, based on an interdisciplinary research work undertaken by researchers in geographic information sciences and in hydraulics. The positive feedback loop between researchers favored the proposal of visualization tools enabling visual reasoning on hydraulic simulated data so as to infer knowledge on the simulation model. We interactively explore and design 2D multi-scale styles to render hydraulic simulated data, in order to support the identification over large simulation domains of possible local inconsistencies related to input simulation data, simulation parameters or simulation workflow. Models have been implemented into QGIS and are reusable for other input data and territories.

FDTD modelling of nanostructured OLEDs: analysis of simulation parameters for accurate radiation patterns

Nanostructures in OLEDs allow to manipulate the radiation pattern and direct light of a specific wavelength into a specific angle in the far field by resonant light outcoupling. We present a theoretical study investigating simulation conditions for accurate radiation patterns employing the FDTD method. Radiation patterns of single dipole emitters placed in a sufficiently large simulation domain are superimposed to model the incoherent emission of a continuous emission layer. The necessary simulation domain size is derived by considering propagation length and field profile of the guided mode of a corresponding unstructured OLED. A 5 nm mesh resolution is determined as a good compromise between accuracy and simulation time. The position of an emitter with respect to the grating has a large influence on the radiation pattern. Nevertheless, we demonstrate for nine different OLED structures that the radiation pattern of a homogeneous emission layer is approximated with an amplitude error of less than 5% by superimposing only four equally spaced dipoles at positions pm ,(1/8, 3/8, 5/8, 7/8) cdot varLambda /2, which avoid points of high symmetry.

Water surface wavelets

The current state of the art in real-time two-dimensional water wave simulation requires developers to choose between efficient Fourier-based methods, which lack interactions with moving obstacles, and finite-difference or finite element methods, which handle environmental interactions but are significantly more expensive. This paper attempts to bridge this long-standing gap between complexity and performance, by proposing a new wave simulation method that can faithfully simulate wave interactions with moving obstacles in real time while simultaneously preserving minute details and accommodating very large simulation domains. Previous methods for simulating 2D water waves directly compute the change in height of the water surface, a strategy which imposes limitations based on the CFL condition (fast moving waves require small time steps) and Nyquist's limit (small wave details require closely-spaced simulation variables). This paper proposes a novel wavelet transformation that discretizes the liquid motion in terms of amplitude-like functions that vary over space, frequency, and direction , effectively generalizing Fourier-based methods to handle local interactions. Because these new variables change much more slowly over space than the original water height function, our change of variables drastically reduces the limitations of the CFL condition and Nyquist limit, allowing us to simulate highly detailed water waves at very large visual resolutions. Our discretization is amenable to fast summation and easy to parallelize. We also present basic extensions like pre-computed wave paths and two-way solid fluid coupling. Finally, we argue that our discretization provides a convenient set of variables for artistic manipulation, which we illustrate with a novel wave-painting interface.

The growth and entrainment of cold gas in a hot wind

ABSTRACT Both absorption and emission-line studies show that cold gas around galaxies is commonly outflowing at speeds of several hundred km s−1. This observational fact poses a severe challenge to our theoretical models of galaxy evolution since most feedback mechanisms (e.g. supernovae feedback) accelerate hot gas, and the time-scale it takes to accelerate a blob of cold gas via a hot wind is much larger than the time it takes to destroy the blob. We revisit this long-standing problem using three-dimensional hydrodynamical simulations with radiative cooling. Our results confirm previous findings that cooling is often not efficient enough to prevent the destruction of cold gas. However, we also identify regions of parameter space where the cooling efficiency of the mixed, ‘warm’ gas is sufficiently large to contribute new comoving cold gas, which can significantly exceed the original cold gas mass. This happens whenever, tcool, mix/tcc < 1, where tcool, mix is the cooling time of the mixed warm gas and tcc is the cloud-crushing time. This criterion is always satisfied for a large enough cloud. Cooling ‘focuses’ stripped material on to the tail where mixing takes place and new cold gas forms. A sufficiently large simulation domain is crucial to capturing this behaviour.

Three‐Dimensional Magnetohydrodynamic Simulations of the Solar Wind Interaction With a Hyperfast‐Rotating Uranus

AbstractWe present magnetohydrodynamic simulations of a fast‐rotating planetary magnetosphere reminiscent of the planet Uranus at solstice, that is, with the spin axis pointing to the Sun. We impose a 10 times faster rotation than for Uranus, in order to emphasize the effects of rotation on the magnetospheric tail without the need of an excessively large simulation domain while keeping the qualitative aspects of a supersonic magnetized solar wind interacting with a fast‐rotating magnetosphere. We find that a complex helical Alfvénic structure propagates downstream at a velocity exceeding the plasma velocity in the magnetosheath. Similarly, the reconnection regions, which mediate the interaction of the planetary magnetic field and the interplanetary magnetic field, do also form a helical structure with the same downstream velocity but a 2 times larger pitch. We speculate that the magnetic field of the helical structure connected to the interplanetary magnetic field asymptotically reduces the phase velocity of the helical structure toward the tailward velocity in the magnetosheath. For our simulations we use the MPI‐AMRVAC code which we enhanced with a time‐dependent background magnetic field in the splitting of the magnetic field.

Fully Kinetic Large-scale Simulations of the Collisionless Magnetorotational Instability

Abstract We present two-dimensional particle-in-cell simulations of the fully kinetic collisionless magnetorotational instability (MRI) in weakly magnetized (high β) pair plasma. The central result of this numerical analysis is the emergence of a self-induced turbulent regime in the saturation state of the collisionless MRI, which can only be captured for large enough simulation domains. One of the underlying mechanisms for the development of this turbulent state is the drift-kink instability (DKI) of the current sheets resulting from the nonlinear evolution of the channel modes. The onset of the DKI can only be observed for simulation domain sizes exceeding several linear MRI wavelengths. The DKI and ensuing magnetic reconnection activate the turbulent motion of the plasma in the late stage of the nonlinear evolution of the MRI. At steady-state, the magnetic energy has an MHD-like spectrum with a slope of k −5/3 for kρ < 1 and k −3 for sub-Larmor scale (kρ > 1). We also examine the role of the collisionless MRI and associated magnetic reconnection in the development of pressure anisotropy. We study the stability of the system due to this pressure anisotropy, observing the development of mirror instability during the early-stage of the MRI. We further discuss the importance of magnetic reconnection for particle acceleration during the turbulence regime. In particular, consistent with reconnection studies, we show that at late times the kinetic energy presents a characteristic slope of ϵ −2 in the high-energy region.

Orientation and Stability of Asymmetric Magnetic Reconnection X Line.

The orientation and stability of the reconnection x line in asymmetric geometry is studied using three-dimensional (3-D) particle-in-cell simulations. We initiate reconnection at the center of a large simulation domain to minimize the boundary effect. The resulting x line has sufficient freedom to develop along an optimal orientation, and it remains laminar. Companion 2-D simulations indicate that this x line orientation maximizes the reconnection rate. The divergence of the nongyrotropic pressure tensor breaks the frozen-in condition, consistent with its 2-D counterpart. We then design 3-D simulations with one dimension being short to fix the x line orientation but long enough to allow the growth of the fastest growing oblique tearing modes. This numerical experiment suggests that reconnection tends to radiate secondary oblique tearing modes if it is externally (globally) forced to proceed along an orientation not favored by the local physics. The development of oblique structure easily leads to turbulence inside small periodic systems.

Nearly perfectly matched layer boundary conditions for operator upscaling of the acoustic wave equation

Acoustic imaging and sensor modeling are processes that require repeated solution of the acoustic wave equation. Solution of the wave equation can be computationally expensive and memory intensive for large simulation domains. One scheme for speeding up solution of the wave equation is the operator-based upscaling method. The algorithm proceeds in two steps. First, the wave equation is solved for fine grid unknowns internal to coarse blocks assuming the coarse blocks do not need to communicate with neighboring blocks in parallel. Second, these fine grid solutions are used to form a new problem which is solved on the coarse grid. Accurate and efficient wave propagation schemes also must avoid artificial reflections off of the computational domain edges. One popular method for preventing artificial reflections is the nearly perfectly matched layer (NPML) method. In this paper, we discuss applying NPML to operator upscaling for the wave equation. We show that although we only apply NPML to the first step of this two step algorithm (directly affecting the fine grid unknowns only), we still see a significant reduction of reflections back into the domain. We describe three numerical experiments (one homogeneous medium experiment and two heterogeneous media examples) in which we validate that the solution of the wave equation exponentially decays in the NPML regions. Numerical experiments of acoustic wave propagation in two dimensions with a reasonable absorbing layer thickness resulted in a maximum pressure reflection of 3–8%. While the coarse grid acceleration is not explicitly damped in our algorithm, the tight coupling between the two steps of the algorithm results in only 0.1–1% of acceleration reflecting back into the computational domain.

Large-scale solitary wave simulation with implicit incompressible SPH

Simultaneously tackling a large-scale simulation domain, high resolution, and a high level of incompressibility presents a computational challenge for smoothed-particle hydrodynamics. We present a method involving a combination of a recently developed implicit incompressible SPH scheme, a fluid-rigid boundary handling technique, and a data structure for neighborhood search to address the problem. We implemented the method on multi-core CPUs and performed simulations of tsunami wave impacts on coastal nuclear facilities to advance the state of the practice in probabilistic risk analysis modeling. Preliminary validation was conducted on a dam break problem test and a solitary wave past a conical island test. In addition to reduced memory consumption and the ability to handle arbitrarily large simulation domains, the technique exhibits fast simulation times. Performance of the method is evaluated for different parameter values related to time-stepping and neighborhood search, and several levels of resolution and incompressiblity enforcement. The results demonstrate its applicability for large-scale simulations relevant to ocean and coastal engineering, and, thereby, as a valuable tool for risk-informed decision-making related to external flooding events.

The 3D MHD code GOEMHD3 for astrophysical plasmas with large Reynolds numbers

The numerical simulation of turbulence and flows in almost ideal, large-Reynolds-number astrophysical plasmas motivates the implementation of almost conservative MHD computer codes. They should efficiently calculate, use highly parallelized schemes scaling well with large numbers of CPU cores, allows to obtain a high grid resolution over large simulation domains and which can easily be adapted to new computer architectures as well as to new initial and boundary conditions, allow modular extensions. The new massively parallel simulation code GOEMHD3 enables efficient and fast simulations of almost ideal, large-Reynolds-number astrophysical plasma flows, well resolved and on huge grids covering large domains. Its abilities are validated by major tests of ideal and weakly dissipative plasma phenomena. The high resolution ($2048^3$ grid points) simulation of a large part of the solar corona above an observed active region proved the excellent parallel scalability of the code using more than 30.000 processor cores.

Toward ultimate nanophotonic light trapping using pattern-designed quasi-guided mode excitations

In this work, a shape-optimized periodic pattern design is employed to boost the short circuit current of solar cells. A decent result of an additional 16.1% enhancement in short circuit current is achieved by solely pattern-wise optimization, compared to the baseline structure that is already under full parameter optimization. The underlying physics is that the shape-optimized pattern leads to optimal quasi-guided mode excitations. As a result of the pattern design, a single strongly confined quasi-guided mode is replaced with several weakly confined modes, to cover a broader spectral range. Previous works of optimized periodic gratings result in gradually varied grating heights and require grayscale lithography leading to high process complexity. Using randomized pattern for isotropic Lambertian light trapping, on the other hand, leads to an overly large simulation domain. The proposed pattern design methodology achieves the optimal balance between the slow-light enhancement strength and the enhancement spectral range for nanophotonic light trapping using quasi-guided modes.

On the interfacial roughness scale in turbulent stratified two-phase flow: 3D lattice Boltzmann numerical simulations with forced turbulence and surfactant

Numerical 3D simulations of turbulent, stratified two-phase shear flow with a surfactant laden interface were used to test and develop a phenomenological interfacial roughness scale model where the energy required to deform the interface (buoyancy, interfacial tension, and viscous work) is proportional to the turbulent kinetic energy adjacent to the interface.The turbulence was forced in the upper and lower liquids in the simulations, to emulate the interfacial dynamics without requiring (prohibitively) large simulation domains and Reynolds numbers. The addition of surfactant lead to an increased roughness scale (for the same turbulent kinetic energy) due to the introduction of interfacial dilatational elasticity that suppressed horizontal motion parallel to the interface, and enhanced the vertical motion.The phenomenological roughness scale model was not fully developed for dilatational elasticity in this work, but we proposed a source term that represents surfactant induced pressure fluctuations near the interface. This source term should be developed further to account for the relation between surfactant density fluctuations and turbulence adjacent to the interface. We foresee that the roughness scale model can be used as a basis for more general interfacial closure relations in Reynolds averaged turbulence models, where also mobile surfactant is accounted for.

Coil–Globule–Coil Transition of PNIPAm in Aqueous Methanol: Coupling All-Atom Simulations to Semi-Grand Canonical Coarse-Grained Reservoir

Conformational transitions of (bio)macromolecules in aqueous mixtures are intimately linked to local concentration fluctuations of different solvent components. Though computer simulations are ideally suited to investigate such phenomena, in conventional setups the excess of one cosolvent close to the solute leads to depletion elsewhere, requiring very large simulation domains to avoid system size effects. We, here, propose an approach to overcome this depletion effect, which combines the adaptive resolution scheme (AdResS) with a Metropolis particle exchange criterion. In AdResS, a small all-atom region, containing the solute, is coupled to a coarse-grained reservoir, where the particle exchange is performed. The particle exchange would be almost impossible had they been performed in an all-atom setup of a dense molecular liquid. As a first application of the method, we study the concentration driven reentrant collapse and swelling transition of poly(N-isopropylacrylamide) (PNIPAm) in aqueous methanol and demonstrate the role of the delicate interplay of the different intermolecular interactions.

Simulation of Vickers indentation of silica glass

The indentation response of glasses can be classified under three headings: normal, anomalous and intermediate, depending on the deformation mechanism and the cracking response. Silica glass, as a typical anomalous glass, deforms primarily by densification and has a strong tendency to form cone cracks that can accompany median, radial and lateral cracks when indented with a Vickers tip. This is due to its propensity to deform elastically by resisting plastic flow. Several investigations of this anomalous behavior can be found in the literature. The present paper serves to corroborate these results numerically using the discrete element method. A new pressure-densification model is developed in this work that allows for a quantitative estimate of the densification under very high pressure. This model is applied to simulate the Vickers indentation response of silica glass under various indentation forces using the discrete element method first, and then a discrete–continuum coupling method with large simulation domains to suppress the side effects and reduce the computational time. This coupling involves the discrete element method (DEM) and the constrained natural element method (CNEM). The numerical results obtained in this work compare favorably with past experimental results.