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At least 667 records · Page 37

Heat release surrogates for NH 3 /H 2 /N 2 –air premixed flames

The present study investigates the performance of NH, NH 2 , O-atom, and H-atom as heat release rate (HRR) surrogates for NH 3 /H 2 /N 2 –air premixed flame through simulations. The simulations are conducted across different pressures, reactant inlet temperatures, fuel blend compositions, and equivalence ratios. Cantera is used to simulate one-dimensional (1D) freely propagating flames to investigate the spatial correlations of the species with the HRR. PeleLMeX, a low-Mach direct numerical simulation (DNS) code with Adaptive Mesh Refinement (AMR), is used to simulate two-dimensional (2D) flame-vortex interactions to investigate the temporal correlations including stretch effects. Three different mechanisms (Jiang et al. 2020; Glarborg et al. 2018; Okafor et al. 2018) were considered in the 1D flame simulations, whereas only the Jiang mechanism was considered in the flame-vortex simulations. The HRR surrogate performance for the 2D flames is evaluated at two different locations: (1) the centerline and (2) the flame cusp. The cusp is defined as the region in the flame front with the greatest curvature and the centerline encounters the highest tangential strain rate. The 1D flame results suggest that, although there is not uniformly good spatial correlation for HRR across all flame conditions, NH is the best overall as a HRR surrogate for laminar flames. The 2D flame results, however, suggest that O-atom and H-atom have satisfactory temporal correlations at different conditions—the former for rich flames, the latter for high-pressure flames. Furthermore, these simulations provide guidance to experimental measurements of surrogate HRR markers in unsteady multi-dimensional flames using laser diagnostics to detect species such as NH, O-atom, and H-atom.

Ammonia↗

Progress in fast, accurate multi-scale climate simulations

We present a survey of physical and computational techniques that have the potential to contribute to the next generation of high-fidelity, multi-scale climate simulations. Examples of the climate science problems that can be investigated with more depth with these computational improvements include the capture of remote forcings of localized hydrological extreme events, an accurate representation of cloud features over a range of spatial and temporal scales, and parallel, large ensembles of simulations to more effectively explore model sensitivities and uncertainties. Numerical techniques, such as adaptive mesh refinement, implicit time integration, and separate treatment of fast physical time scales are enabling improved accuracy and fidelity in simulation of dynamics and allowing more complete representations of climate features at the global scale. At the same time, partnerships with computer science teams have focused on taking advantage of evolving computer architectures such as many-core processors and GPUs. As a result, approaches which were previously considered prohibitively costly have become both more efficient and scalable. In combination, progress in these three critical areas is poised to transform climate modeling in the coming decades.

54 ENVIRONMENTAL SCIENCES↗

Hurricane‐Like Vortices in Conditionally Unstable Moist Convection

Abstract This study investigates the emergence of hurricane‐like vortices in idealized simulations of rotating moist convection. A Boussinesq atmosphere with simplified thermodynamics for phase transitions is forced by prescribing the temperature and humidity at the upper and lower boundaries. The governing equations are solved numerically using a variable‐density incompressible Navier‐Stokes solver with adaptive mesh refinement to explore the behavior of moist convection under a broad range of conditions. In the absence of rotation, convection aggregates into active patches separated by large unsaturated regions. Rotation modulates this statistical equilibrium state so that the self‐aggregated convection organizes hurricane‐like vortices. The warm and saturated air converges to the center of the vortices, and the latent heat released through the upwelling, forms the warm core structure. These hurricane‐like vortices share characteristics similar to tropical cyclones in the earth's atmosphere. The hurricane‐like vortices occur under conditionally unstable conditions where the potential energy given at the boundaries is large enough, corresponding to a moderate rate of rotation. This regime shares many similar characteristics to the tropical atmosphere indicating that the formation of intense meso‐scale vortices is a general characteristic of rotating moist convection. The model used here does not include any interactions with radiation, wind‐evaporation feedback, or cloud microphysics, indicating that, while these processes may be relevant for tropical cyclogenesis in the Earth atmosphere, they are not its primary cause. Instead, our results confirm that the formation and maintenance of hurricane‐like vortices involve a combination of atmospheric dynamics under the presence of rotation and of phase transitions.

54 ENVIRONMENTAL SCIENCES↗

Micro-continuum approach for mineral precipitation

Abstract Rates and extents of mineral precipitation in porous media are difficult to predict, in part because laboratory experiments are problematic. It is similarly challenging to implement numerical methods that model this process due to the need to dynamically evolve the interface of solid material. We developed a multiphase solver that implements a micro-continuum simulation approach based on the Darcy–Brinkman–Stokes equation to study mineral precipitation. We used the volume-of-fluid technique in sharp interface implementation to capture the propagation of the solid mineral surface. Additionally, we utilize an adaptive mesh refinement method to improve the resolution of near interface simulation domain dynamically. The developed solver was validated against both analytical solution and Arbitrary Lagrangian–Eulerian approach to ensure its accuracy on simulating the propagation of the solid interface. The precipitation of barite (BaSO 4 ) was chosen as a model system to test the solver using variety of simulation parameters: different geometrical constraints, flow conditions, reaction rate and ion diffusion. The growth of a single barite crystal was simulated to demonstrate the solver’s capability to capture the crystal face specific directional growth.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

BMX: Biological modelling and interface exchange

Abstract High performance computing has a great potential to provide a range of significant benefits for investigating biological systems. These systems often present large modelling problems with many coupled subsystems, such as when studying colonies of bacteria cells. The aim to understand cell colonies has generated substantial interest as they can have strong economic and societal impacts through their roles in in industrial bioreactors and complex community structures, called biofilms, found in clinical settings. Investigating these communities through realistic models can rapidly exceed the capabilities of current serial software. Here, we introduce BMX, a software system developed for the high performance modelling of large cell communities by utilising GPU acceleration. BMX builds upon the AMRex adaptive mesh refinement package to efficiently model cell colony formation under realistic laboratory conditions. Using simple test scenarios with varying nutrient availability, we show that BMX is capable of correctly reproducing observed behavior of bacterial colonies on realistic time scales demonstrating a potential application of high performance computing to colony modelling. The open source software is available from the zenodo repository https://doi.org/10.5281/zenodo.8084270 under the BSD-2-Clause licence.

97 MATHEMATICS AND COMPUTING↗

Modeling Warm Dense Matter Experiments using the 3D ALE-AMR Code and the Move Toward Exascale Computing

The Neutralized Drift Compression Experiment II (NDCX II) is an induction accelerator planned for initial commissioning in 2012. The final design calls for a 3 MeV, Li+ ion beam, delivered in a bunch with characteristic pulse duration of 1 ns, and transverse dimension of order 1 mm. The NDCX II will be used in studies of material in the warm dense matter (WDM) regime, and ion beam/hydrodynamic coupling experiments relevant to heavy ion based inertial fusion energy. We discuss recent efforts to adapt the 3D ALE-AMR code to model WDM experiments on NDCX II. The code, which combines Arbitrary Lagrangian Eulerian (ALE) hydrodynamics with Adaptive Mesh Refinement (AMR), has physics models that include ion deposition, radiation hydrodynamics, thermal diffusion, anisotropic material strength with material time history, and advanced models for fragmentation. Experiments at NDCX-II will explore the process of bubble and droplet formation (two-phase expansion) of superheated metal solids using ion beams. Experiments at higher temperatures will explore equation of state and heavy ion fusion beam-to-target energy coupling efficiency. Ion beams allow precise control of local beam energy deposition providing uniform volumetric heating on a timescale shorter than that of hydrodynamic expansion. The ALE-AMR code does not have any export control restrictions and is currently running at the National Energy Research Scientific Computing Center (NERSC) at LBNL and has been shown to scale well to thousands of CPUs. New surface tension models that are being implemented and applied to WDM experiments. Some of the approaches use a diffuse interface surface tension model that is based on the advective Cahn-Hilliard equations, which allows for droplet breakup in divergent velocity fields without the need for imposed perturbations. Other methods require seeding or other methods for droplet breakup. We also briefly discuss the effects of the move to exascale computing and related computational changes on general modeling codes in fusion energy.

42 ENGINEERING↗

Vlasov simulation in multiple spatial dimensions

A long-standing challenge encountered in modeling plasma dynamics is achieving practical Vlasov equation simulation in multiple spatial dimensions over large length and time scales. While direct multi-dimension Vlasov simulation methods using adaptive mesh methods [M. Gutnic et al., Comput. Phys. Commun. 164, 214 (2004)] have recently shown promising results in two dimensions (2D) [J. W. Banks et al., Phys. Plasmas 18, 052102 (2011); B. I. Cohen et al., November 10, 2010, http://meetings.aps.org/link/BAPS.2010.DPP.NP9.142], in this paper, we present an alternative, the Vlasov multi dimensional (VMD) model, that is specifically designed to take advantage of solution properties in regimes when plasma waves are confined to a narrow cone, as may be the case for stimulated Raman scatter in large optic f laser beams. Perpendicular grid spacing large compared to a Debye length is then possible without instability or loss of accuracy, enabling an order 10 decrease in required computational resources compared to standard particle in cell (PIC) methods in 2D, with another reduction of that order in 3D. Further advantage compared to PIC methods accrues in regimes where particle noise is an issue. VMD and PIC results in a 2D model of localized Langmuir waves are in qualitative agreement.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Moment preserving adaptive particle weights using octree velocity distributions for PIC simulations

The ratio of computational to physical particles is of primary concern to statistical particle based simulations such as DSMC and PIC. An adaptive computational particle weight algorithm is presented that conserves mass, momentum, and energy. This algorithm is then enhanced with an octree adaptive mesh in velocity space to mitigate artificial thermalization. The new octree merge is compared to a merge that randomly selects merge partners for a bi-Maxwellian velocity distribution. Results for crossing beams in a fixed potential well along with an electrostatic PIC version with and without MCC collisions based ionizing breakdown show the advantages of the merge algorithm to both fixed particle weights and randomly selected merge partners.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Possible energy gain for a plasma-liner-driven magneto-inertial fusion concept

A one-dimensional parameter study of a Magneto-Inertial Fusion (MIF) concept indicates that significant gain may be achievable. This concept uses a dynamically formed plasma shell with inwardly directed momentum to drive a magnetized fuel to ignition, which in turn partially burns an intermediate layer of unmagnetized fuel. The concept is referred to as Plasma Jet MIF or PJMIF. The results of an adaptive mesh refinement Eulerian code (Crestone) are compared to those of a Lagrangian code (LASNEX). These are the first published results using the Crestone and LASNEX codes on the PJMIF concept.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

High-resolution modeling of indirectly driven high-convergence layered inertial confinement fusion capsule implosions

In this study, we present the results of high-resolution simulations of the implosion of high-convergence layered indirect-drive inertial confinement fusion capsules of the type fielded on the National Ignition Facility using the xRAGE radiation-hydrodynamics code. In order to evaluate the suitability of xRAGE to model such experiments, we benchmark simulation results against available experimental data, including shock-timing, shock-velocity, and shell trajectory data, as well as hydrodynamic instability growth rates. We discuss the code improvements that were necessary in order to achieve favorable comparisons with these data. Due to its use of adaptive mesh refinement and Eulerian hydrodynamics, xRAGE is particularly well suited for high-resolution study of multi-scale engineering features such as the capsule support tent and fill tube, which are known to impact the performance of high-convergence capsule implosions. High-resolution two-dimensional (2D) simulations including accurate and well-resolved models for the capsule fill tube, support tent, drive asymmetry, and capsule surface roughness are presented. These asymmetry seeds are isolated in order to study their relative importance and the resolution of the simulations enables the observation of details that have not been previously reported. We analyze simulation results to determine how the different asymmetries affect hotspot reactivity, confinement, and confinement time and how these combine to degrade yield. Yield degradation associated with the tent occurs largely through decreased reactivity due to the escape of hot fuel mass from the hotspot. Drive asymmetries and the fill tube, however, degrade yield primarily via burn truncation, as associated instability growth accelerates the disassembly of the hotspot. Finally, modeling all of these asymmetries together in 2D leads to improved agreement with experiment but falls short of explaining the experimentally observed yield degradation, consistent with previous 2D simulations of such capsules.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Modeling of direct-drive cylindrical implosion experiments with an Eulerian radiation-hydrodynamics code

Recent improvements to xRAGE, Los Alamos National Laboratory's Eulerian radiation-hydrodynamics code, have enabled the computation of laser-driven experiments relevant to inertial confinement fusion and high energy density physics. Here, previous directly driven cylindrical implosion experiments are modeled in order to benchmark xRAGE design simulations for future cylindrical implosion experiments, representing the first attempt to model such systems with an Eulerian code with adaptive mesh refinement. Simulations in 2D of transverse and axial cross-sections of the cylindrical target are performed, and the results are combined to form a 3D representation of the imploding cylinder. Synthetic radiographs are produced and analyzed from the simulation results, allowing for a direct comparison with experimentally measured quantities. The zeroth-order hydrodynamic trajectories of targets with no specified initial perturbation are well matched by the computations. Simulations of targets with a preimposed sinusoidal perturbation in the azimuthal direction show single-mode instability growth that is in agreement with the available data, but higher fidelity experimental measurements are required to enable more detailed comparisons. As a result, the mode growth observed in computations compares favorably with predictions of a linear theory for the ablative Rayleigh-Taylor instability.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Flame acceleration and transition to detonation in a pre-/main-chamber combustion system

Numerical simulations are performed to study the mechanism of deflagration to detonation transition (DDT) in a pre-/main-chamber combustion system with a stoichiometric ethylene–oxygen mixture. A Godunov algorithm, fifth-order in space, and third-order in time, is used to solve the fully compressible Navier–Stokes equations on a dynamically adapting mesh. A single-step, calibrated chemical diffusive model described by Arrhenius kinetics is used for energy release and conservation between the fuel and the product. The two-dimensional simulation shows that a laminar flame grows in the pre-chamber and then develops into a jet flame as it passes through the orifice. A strong shock forms immediately ahead of the flame, reflecting off the walls and interacting with the flame front. The shock–flame interactions are crucial for the development of flame instabilities, which trigger the subsequent flame development. The DDT arises due to a shock-focusing mechanism, where multiple shocks collide at the flame front. A chemical explosive mode analysis (CEMA) criterion is developed to study the DDT ignition mode. Preliminary one-dimensional computations for a laminar propagating flame, a fast flame deflagration, and a Chapman–Jouguet detonation are conducted to demonstrate the validity of CEMA on the chemical-diffusive model, as well as to determine the proper conditioning value for CEMA diagnostic. The two-dimensional analysis with CEMA indicates that the DDT initiated by the shock-focusing mechanism can form a strong thermal expansion region at the flame front that features large positive eigenvalues for the chemical explosive mode and dominance of the local autoignition mode. Thus, the CEMA criterion proposed in this study provides a robust diagnostic for identifying autoignition-supported DDT, of which the emergence of excessive local autoignition mode is found to be a precursor. The effect of grid size, initial temperature, and orifice size are then evaluated, and results show that although the close-chamber DDT is highly stochastic, the detonation initiation mechanism remains robust.

42 ENGINEERING↗

Solution Irregularity Remediation for Spatial Discretization Error Estimation for S N Transport Solutions

The discrete ordinates linear Boltzmann transport equation is typically solved in its spatially discretized form, incurring spatial discretization error. Quantification of this error for purposes such as adaptive mesh refinement or error analysis requires an a posteriori estimator, which utilizes the numerical solution to the spatially discretized equation to compute an estimate. Because the quality of the numerical solution informs the error estimate, irregularities, present in the true solution for any realistic problem configuration, tend to cause the largest deviation in the error estimate vis-a-vis the true error. In this paper, an analytical partial singular characteristic tracking (pSCT) procedure for reducing the estimator’s error is implemented within our novel residual source estimator for a zeroth-order discontinuous Galerkin scheme, at the additional cost of a single inner iteration. Here, a metric-based evaluation of the pSCT scheme versus the standard residual source estimator is performed over the parameter range of a Method of Manufactured Solutions test suite. The pSCT scheme generates near-ideal accuracy in the estimate in problems where the dominant source of the estimator’s error is the solution irregularity, namely, problems where the true solution is discontinuous and problems where the true solution’s first derivative is discontinuous and the scattering ratio is low. In problems where the scattering ratio is high and the true solution is discontinuous in the first derivative, the error in the scattering source, which is not converged by the pSCT scheme, is greater than the error incurred due to the irregularity. Ultimately, a pSCT scheme is judged to be useful for error estimation in problems where the computational cost of the scheme is justified. In the presence of many irregularities, such a scheme may be intractable for general use, but in benchmarks, as an analytical tool, or in problems that have nondissipative discontinuities, the scheme may prove invaluable.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Mathematical Models and Numerical Methods for High-Fidelity Simulation of Ignition of Reactive Mixtures by Nanosecond Plasma Discharges in Realistic Configurations

We present a newly developed framework for the numerical simulation of ignition of reactive mixtures using single or repeated nanosecond discharge pulses. The framework builds upon the AMReX library, using the existing compressible solver PeleC and low-Mach solver PeleLMeX and allowing for adaptive mesh refinement, complex geometries, and execution on next-generation high-performance computing (HPC) systems. High-fidelity elementary models are adopted for weakly-ionised plasma discharges with significant energy deposition, consistent with nanosecond discharge pulses, and then implemented in the solver. The treatment of non-thermal electrons and charged species, thermodynamics of non-equilbrium species, plasma kinetics, limiting time scales, and boundary conditions for charged species are discussed and addressed for computational efficiency. The framework is demonstrated for three relevant applications: single and multi-pulse discharges in air, single pulse ignition of an ethylene/air mixture, and a three-dimensional plasma discharge in air with temperature stratification. The successful application of the framework demonstrates the feasibility of high-fidelity simulation of ignition of air/hydrocarbon mixtures in three-dimensions with multiple discharge pulses.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

THE PROPERTIES OF X-RAY COLD FRONTS IN A STATISTICAL SAMPLE OF SIMULATED GALAXY CLUSTERS

We examine the incidence of cold fronts in a large sample of galaxy clusters extracted from a (512 h {sup -1} Mpc) hydrodynamic/N-body cosmological simulation with adiabatic gas physics computed with the Enzo adaptive mesh refinement code. This simulation contains a sample of roughly 4000 galaxy clusters with M {>=}10{sup 14} M{sub sun} at z = 0. For each simulated galaxy cluster, we have created mock 0.3-8.0 keV X-ray observations and spectroscopic-like temperature maps. We have searched these maps with a new automated algorithm to identify the presence of cold fronts in projection. Using a threshold of a minimum of 10 cold front pixels in our images, corresponding to a total comoving length L{sub cf}>156 h {sup -1} kpc, we find that roughly 10%-12% of all projections in a mass-limited sample would be classified as cold front clusters. Interestingly, the fraction of clusters with extended cold front features in our synthetic maps of a mass-limited sample trends only weakly with redshift out to z = 1.0. However, when using different selection functions, including a simulated flux limit, the trending with redshift changes significantly. The likelihood of finding cold fronts in the simulated clusters in our sample is a strong function of cluster mass. In clusters with M>7.5 x 10{sup 14} M{sub sun} the cold front fraction is 40%-50%. We also show that the presence of cold fronts is strongly correlated with disturbed morphology as measured by quantitative structure measures. Finally, we find that the incidence of cold fronts in the simulated cluster images is strongly dependent on baryonic physics.

79 ASTRONOMY AND ASTROPHYSICS↗

LIMITING ACCRETION ONTO MASSIVE STARS BY FRAGMENTATION-INDUCED STARVATION

Massive stars influence their surroundings through radiation, winds, and supernova explosions far out of proportion to their small numbers. However, the physical processes that initiate and govern the birth of massive stars remain poorly understood. Two widely discussed models are monolithic collapse of molecular cloud cores and competitive accretion. To learn more about massive star formation, we perform and analyze simulations of the collapse of rotating, massive, cloud cores including radiative heating by both non-ionizing and ionizing radiation using the FLASH adaptive-mesh refinement code. These simulations show fragmentation from gravitational instability in the enormously dense accretion flows required to build up massive stars. Secondary stars form rapidly in these flows and accrete mass that would have otherwise been consumed by the massive star in the center, in a process that we term fragmentation-induced starvation. This explains why massive stars are usually found as members of high-order stellar systems that themselves belong to large clusters containing stars of all masses. The radiative heating does not prevent fragmentation, but does lead to a higher Jeans mass, resulting in fewer and more massive stars than would form without the heating. This mechanism reproduces the observed relation between the total stellar mass in the cluster and the mass of the largest star. It predicts strong clumping and filamentary structure in the center of collapsing cores, as has recently been observed. We speculate that a similar mechanism will act during primordial star formation.

79 ASTRONOMY AND ASTROPHYSICS↗

EVOLUTION OF SHOCKS AND TURBULENCE IN MAJOR CLUSTER MERGERS

We performed a set of cosmological simulations of major mergers in galaxy clusters, in order to study the evolution of merger shocks and the subsequent injection of turbulence in the post-shock region and in the intra-cluster medium (ICM). The computations have been performed with the grid-based, adaptive mesh refinement hydrodynamical code Enzo, using a refinement criterion especially designed for refining turbulent flows in the vicinity of shocks. When a major merger event occurs, a substantial amount of turbulence energy is injected in the ICM of the newly formed cluster. Our simulations show that the shock launched after a major merger develops an ellipsoidal shape and gets broken by the interaction with the filamentary cosmic web around the merging cluster. The size of the post-shock region along the direction of shock propagation is of the order of 300 kpc h{sup -1}, and the turbulent velocity dispersion in this region is larger than 100 km s{sup -1}. We performed a scaling analysis of the turbulence energy within our cluster sample. The best fit for the scaling of the turbulence energy with the cluster mass is consistent with M{sup 5/3}, which is also the scaling law for the thermal energy in the self-similar cluster model. This clearly indicates the close relation between virialization and injection of turbulence in the cluster evolution. As for the turbulence in the cluster core, we found that within 2 Gyr after the major merger (the timescale for the shock propagation in the ICM), the ratio of the turbulent to total pressure is larger than 10%, and after about 4 Gyr it is still larger than 5%, a typical value for nearly relaxed clusters. Turbulence at the cluster center is thus sustained for several gigayears, which is substantially longer than typically assumed in the turbulent re-acceleration models, invoked to explain the statistics of observed radio halos. Striking similarities in the morphology and other physical parameters between our simulations and the 'symmetrical radio relics' found at the periphery of the merging cluster A3376 are finally discussed. In particular, the interaction between the merger shock and the filaments surrounding the cluster could explain the presence of 'notch-like' features at the edges of the double relics.

79 ASTRONOMY AND ASTROPHYSICS↗

SPIRALING OUT OF CONTROL: THREE-DIMENSIONAL HYDRODYNAMICAL MODELING OF THE COLLIDING WINDS IN {eta} CARINAE

Three-dimensional adaptive mesh refinement hydrodynamical simulations of the wind-wind collision between the enigmatic supermassive star {eta} Car and its mysterious companion star are presented which include radiative driving of the stellar winds, gravity, optically thin radiative cooling, and orbital motion. Simulations with static stars with a periastron passage separation reveal that the preshock companion star's wind speed is sufficiently reduced so that radiative cooling in the postshock gas becomes important, permitting the runaway growth of nonlinear thin-shell instabilities (NTSIs) which massively distort the wind-wind collision region (WCR). However, large-scale simulations, which include the orbital motion of the stars, show that orbital motion reduces the impact of radiative inhibition and thus increases the acquired preshock velocities. As such, the postshock gas temperature and cooling time see a commensurate increase, and sufficient gas pressure is preserved to stabilize the WCR against catastrophic instability growth. We then compute synthetic X-ray spectra and light curves and find that, compared to previous models, the X-ray spectra agree much better with XMM-Newton observations just prior to periastron. The narrow width of the 2009 X-ray minimum can also be reproduced. However, the models fail to reproduce the extended X-ray minimum from previous cycles. We conclude that the key to explaining the extended X-ray minimum is the rate of cooling of the companion star's postshock wind. If cooling is rapid then powerful NTSIs will heavily disrupt the WCR. Radiative inhibition of the companion star's preshock wind, albeit with a stronger radiation-wind coupling than explored in this work, could be an effective trigger.

79 ASTRONOMY AND ASTROPHYSICS↗