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At least 19 records

A Comparison of Grid-based and SPH Binary Mass-transfer and Merger Simulations

There is currently a great amount of interest in the outcomes and astrophysical implications of mergers of double degenerate binaries. In a commonly adopted approximation, the components of such binaries are represented by polytropes with an index of n = 3/2. We present detailed comparisons of stellar mass-transfer and merger simulations of polytropic binaries that have been carried out using two very different numerical algorithms—a finite-volume “grid” code and a smoothed-particle hydrodynamics (SPH) code. We find that there is agreement in both the ultimate outcomes of the evolutions and the intermediate stages if the initial conditions for each code are chosen to match as closely as possible. We find that even with closely matching initial setups, the time it takes to reach a concordant evolution differs between the two codes because the initial depth of contact cannot be matched exactly. There is a general tendency for SPH to yield higher mass transfer rates and faster evolution to the final outcome. We also present comparisons of simulations calculated from two different energy equations: in one series, we assume a polytropic equation of state and in the other series an ideal gas equation of state. In the latter series of simulations, an atmosphere forms around the accretor, which can exchange angular momentum and cause a more rapid loss of orbital angular momentum. In the simulations presented here, the effect of the ideal equation of state is to de-stabilize the binary in both SPH and grid simulations, but the effect is more pronounced in the grid code.

79 ASTRONOMY AND ASTROPHYSICS↗

Au 133 (SPh - t Bu) 52 Nanomolecules: X-ray Crystallography, Optical, Electrochemical, and Theoretical Analysis

Crystal structure determination has revolutionized modern science in biology, chemistry, and physics. However, the difficulty in obtaining periodic crystal lattices which are needed for X-ray crystal analysis has hindered the determination of atomic structure in nanomaterials, known as the "nanostructure problem". Here, by using rigid and bulky ligands, we have overcome this limitation and successfully solved the X-ray crystallographic structure of the largest reported thiolated gold nanomolecule, Au133S52. The total composition, Au-133(SPh-tBu)(52), was verified using high resolution electrospray ionization mass spectrometry (ESI-MS). The experimental and simulated optical spectra show an emergent surface plasmon resonance that is more pronounced than in the slightly larger Au-144(SCH2CH2Ph)(60). Theoretical analysis indicates that the presence of rigid and bulky ligands is the key to the successful crystal formation.

Dass, Amala↗

RAPID OPTIMAL SPH PARTICLE DISTRIBUTIONS IN SPHERICAL GEOMETRIES FOR CREATING ASTROPHYSICAL INITIAL CONDITIONS

Creating spherical initial conditions in smoothed particle hydrodynamics simulations that are spherically conformal is a difficult task. Here, we describe two algorithmic methods for evenly distributing points on surfaces that when paired can be used to build three-dimensional spherical objects with optimal equipartition of volume between particles, commensurate with an arbitrary radial density function. We demonstrate the efficacy of our method against stretched lattice arrangements on the metrics of hydrodynamic stability, spherical conformity, and the harmonic power distribution of gravitational settling oscillations. We further demonstrate how our method is highly optimized for simulating multi-material spheres, such as planets with core–mantle boundaries.

79 ASTRONOMY AND ASTROPHYSICS↗

Supermassive black holes and their host spheroids. III. The M{sub BH}–n{sub sph} correlation

The Sérsic R{sup 1/n} model is the best approximation known to date for describing the light distribution of stellar spheroidal and disk components, with the Sérsic index n providing a direct measure of the central radial concentration of stars. The Sérsic index of a galaxy’s spheroidal component, n{sub sph}, has been shown to tightly correlate with the mass of the central supermassive black hole, M{sub BH}. The M{sub BH}--n{sub sph} correlation is also expected from other two well known scaling relations involving the spheroid luminosity, L{sub sph}: the L{sub sph}--n{sub sph} and the M{sub BH}--L{sub sph}. Obtaining an accurate estimate of the spheroid Sérsic index requires a careful modeling of a galaxy’s light distribution and some studies have failed to recover a statistically significant M{sub BH}--n{sub sph} correlation. With the aim of re-investigating the M{sub BH}--n{sub sph} and other black hole mass scaling relations, we performed a detailed (i.e., bulge, disks, bars, spiral arms, rings, halo, nucleus, etc.) decomposition of 66 galaxies, with directly measured black hole masses, that had been imaged at 3.6 μm with Spitzer. In this paper, the third of this series, we present an analysis of the L{sub sph}--n{sub sph} and M{sub BH}--n{sub sph} diagrams. While early-type (elliptical+lenticular) and late-type (spiral) galaxies split into two separate relations in the L{sub sph}--n{sub sph} and M{sub BH}--L{sub sph} diagrams, they reunite into a single M{sub BH}∝n{sub sph}{sup 3.39±0.15} sequence with relatively small intrinsic scatter (ϵ≃0.25 dex). The black hole mass appears to be closely related to the spheroid central concentration of stars, which mirrors the inner gradient of the spheroid gravitational potential.

79 ASTRONOMY AND ASTROPHYSICS↗

Supermassive black holes and their host spheroids. II. The red and blue sequence in the M{sub BH}–M{sub *,SPH} diagram

In our first paper, we performed a detailed (i.e., bulge, disks, bars, spiral arms, rings, halo, nucleus, etc.) decomposition of 66 galaxies, with directly measured black hole masses, M{sub BH}, imaged at 3.6 μm with Spitzer. Our sample is the largest to date and, for the first time, the decompositions were checked for consistency with the galaxy kinematics. We present correlations between M{sub BH} and the host spheroid (and galaxy) luminosity, L{sub sph} (and L{sub gal}), and also stellar mass, M{sub ∗,sph}. While most previous studies have used galaxy samples that were overwhelmingly dominated by high-mass, early-type galaxies, our sample includes 17 spiral galaxies, half of which have M{sub BH}<10{sup 7} M{sub ⊙}, and allows us to better investigate the poorly studied low-mass end of the M{sub BH}--M{sub ∗,sph} correlation. The bulges of early-type galaxies follow M{sub BH} ∝ M{sub ∗,sph}{sup 1.04±0.10} and define a tight red sequence with intrinsic scatter ϵ{sub (M{sub B{sub H|M{sub ∗{sub ,{sub s{sub p{sub h)}}}}}}}} = 0.43 ± 0.06 dex and a median M{sub BH}/M{sub ∗,sph} ratio of 0.68 ± 0.04%, i.e., a ±2σ range of 0.1%–5%. At the low-mass end, the bulges of late-type galaxies define a much steeper blue sequence, with M{sub BH} ∝ M{sub ∗,sph}{sup 2−3} and M{sub BH}/M{sub ∗,sph} equal to 0.02% at M{sub BH} ≈ 10{sup 6} M{sub ⊙}. We additionally report that (1) our Sérsic galaxy sample follows M{sub BH} ∝ M{sub ∗,sph}{sup 1.48±0.20}, a less steep sequence than previously reported; (2) bulges with Sérsic index n{sub sph}<2, argued by some to be pseudo-bulges, are not offset to lower M{sub BH} from the correlation defined by the current bulge sample with n{sub sph}>2; and (3) L{sub sph} and L{sub gal} correlate equally well with M{sub BH}, in terms of intrinsic scatter, only for early-type galaxies—once reasonable numbers of spiral galaxies are included, the correlation with L{sub sph} is better than that with L{sub gal}.

79 ASTRONOMY AND ASTROPHYSICS↗

Application of SPH Factors to PHWR Lattice Homogenization

Pressurized Heavy-Water Reactors (PHWRs) are heavy-water moderated and cooled. They consist of a horizontal, cylindrical, non-pressurized calandria vessel which contains the heavy-water moderator and is penetrated axially by fuel channels. Fuel channels consist of two concentric tubes separated by a gas gap: an inner tube called the pressure tube, and an outer tube called the calandria tube. The pressure tubes hold the fuel bundles, which are cooled by the flow of coolant at high temperature and pressure. The coolant flows in opposite directions in adjacent channels. The gap between the pressure and calandria tubes ensures that the temperature of the moderator remains relatively low, below 80 deg. C. For a CANDU 6 reactor, there are 380 fuel channels, each holding 12 37-element fuel bundles, approximately 10-cm in diameter and 50-cm long each. The fuel pins are arranged in three concentric rings (consisting of 6, 12 and 18 pins respectively), plus a central pin. The distance between channels (lattice pitch) is approximately 28.6 cm. Production core-level neutronics calculations are usually performed in a Cartesian geometry using few group diffusion and a simplified core model, whereby neutronics properties are homogenized over large regions called nodes. For Light Water reactors (LWRs), the two-dimensional axial (x-y) projection of a node corresponds to one fuel assembly. For PHWRs, a node usually consists of one fuel bundle and its associated moderator. For LWRs, advanced core-level calculations based on advanced node-level homogenization methods, such as Generalized Equivalence Theory (GET) or Super-homogenisation (SPH), improve the accuracy of full-core calculations compared to - standard homogenization. For rectangular fuel-pin arrangements, SPH can be used to perform pin-cell level homogenization which allows subsequent core-level diffusion calculations to be performed using fine Cartesian meshes. For PHWRs, the distribution of fuel pins in concentric rings makes the use of Cartesian mesh refinement impractical. However, SPH can still be applied, albeit using a coarser node subdivision, by dividing the heterogeneous node into 3x3 sub-regions in such a way that the central sub-region includes the entire fuel channel. This work investigates the use of SPH homogenization using a 3x3 subdivision of the PHWR node. Preliminary results show that the use of SPH factors does not yield more accurate results than standard homogenization when applied to PHWR nodes using a 3x3 subdivision. The explanation appears to lie in the fact that SPH factors are dependent on node-boundary leakage. Future investigations to confirm the leakage-dependence of SPH factors are recommended. Accuracy improvements may also be achievable by using smaller SPH regions at the periphery of the PHWR node, in an attempt to reduce the SPH factors' dependence on node-boundary leakage. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

SPH non-Newtonian Model for Ice Sheet and Ice Shelf Dynamics

We propose a new three-dimensional smoothed particle hydrodynamics (SPH) non-Newtonian model to study coupled ice sheet and ice shelf dynamics. Most existing ice sheet numerical models use a grid-based Eulerian approach, and are usually restricted to shallow ice sheet and ice shelf approximations of the momentum conservation equation. SPH, a fully Lagrangian particle method, solves the full momentum conservation equation. SPH method also allows modeling of free-surface flows, large material deformation, and material fragmentation without employing complex front-tracking schemes, and does not require re-meshing. As a result, SPH codes are highly scalable. Numerical accuracy of the proposed SPH model is first verified by simulating a plane shear flow with a free surface and the propagation of a blob of ice along a horizontal surface. Next, the SPH model is used to investigate the grounding line dynamics of ice sheet/shelf. The steady position of the grounding line, obtained from our SPH simulations, is in good agreement with laboratory observations for a wide range of bedrock slopes, ice-to-fluid density ratios, and flux. We examine the effect of non-Newtonian behavior of ice on the grounding line dynamics. The non-Newtonian constitutive model is based on Glen's law for a creeping flow of a polycrystalline ice. Finally, we investigate the effect of a bedrock geometry on a steady-state position of the grounding line.

ice sheet, grounding line, smoothed particle hydro↗

Au 38 (SPh) 24 : Au 38 Protected with Aromatic Thiolate Ligands

Au38(SR)24 is one of the most extensively investigated gold nanomolecules along with Au25(SR)18 and Au144(SR)60. However, so far it has only been prepared using aliphatic-like ligands, where R = –SC6H13, -SC12H25 and –SCH2CH2Ph. Au38(SCH2CH2Ph)24 when reacted with HSPh undergoes core-size conversion to Au36(SPh)24, and existing literature suggest that Au38(SPh)24 cannot be synthesized. Here, contrary to prevailing knowledge, we demonstrate that Au38(SPh)24 can be prepared if the ligand exchanged conditions are optimized, without any formation of Au36(SPh)24. Conclusive evidence is presented in the form of MALDI-MS, ESI-MS characterization, and optical spectra of Au38(SPh)24 in a solid glass form showing distinct differences from that of Au38(S-aliphatic)24. Theoretical analysis confirms experimental assignment of the optical spectrum and shows that the stability of Au38(SPh)24 is comparable to that of its aliphatic analogues, but results from different physical origins, with a significant component of ligand-ligand attractive interactions.

Environmental Molecular Sciences Laboratory↗

IMPROVED PERFORMANCES IN SUBSONIC FLOWS OF AN SPH SCHEME WITH GRADIENTS ESTIMATED USING AN INTEGRAL APPROACH

In this paper, we present results from a series of hydrodynamical tests aimed at validating the performance of a smoothed particle hydrodynamics (SPH) formulation in which gradients are derived from an integral approach. We specifically investigate the code behavior with subsonic flows, where it is well known that zeroth-order inconsistencies present in standard SPH make it particularly problematic to correctly model the fluid dynamics. In particular, we consider the Gresho–Chan vortex problem, the growth of Kelvin–Helmholtz instabilities, the statistics of driven subsonic turbulence and the cold Keplerian disk problem. We compare simulation results for the different tests with those obtained, for the same initial conditions, using standard SPH. We also compare the results with the corresponding ones obtained previously with other numerical methods, such as codes based on a moving-mesh scheme or Godunov-type Lagrangian meshless methods. We quantify code performances by introducing error norms and spectral properties of the particle distribution, in a way similar to what was done in other works. We find that the new SPH formulation exhibits strongly reduced gradient errors and outperforms standard SPH in all of the tests considered. In fact, in terms of accuracy, we find good agreement between the simulation results of the new scheme and those produced using other recently proposed numerical schemes. These findings suggest that the proposed method can be successfully applied for many astrophysical problems in which the presence of subsonic flows previously limited the use of SPH, with the new scheme now being competitive in these regimes with other numerical methods.

79 ASTRONOMY AND ASTROPHYSICS↗

EXAMINING THE ACCURACY OF ASTROPHYSICAL DISK SIMULATIONS WITH A GENERALIZED HYDRODYNAMICAL TEST PROBLEM

We discuss a generalization of the classic Keplerian disk test problem allowing for both pressure and rotational support, as a method of testing astrophysical codes incorporating both gravitation and hydrodynamics. We argue for the inclusion of pressure in rotating disk simulations on the grounds that realistic, astrophysical disks exhibit non-negligible pressure support. We then apply this test problem to examine the performance of various smoothed particle hydrodynamics (SPH) methods incorporating a number of improvements proposed over the years to address problems noted in modeling the classical gravitation-only Keplerian disk. We also apply this test to a newly developed extension of SPH based on reproducing kernels called CRKSPH. Counterintuitively, we find that pressure support worsens the performance of traditional SPH on this problem, causing unphysical collapse away from the steady-state disk solution even more rapidly than the purely gravitational problem, whereas CRKSPH greatly reduces this error.

79 ASTRONOMY AND ASTROPHYSICS↗

Co-assembly of Zn(SPh){sub 2} and organic linkers into helical and zig-zag polymer chains

Two novel one-dimensional coordination polymers, single helicate [Zn(SPh){sub 2}(TPyTA)(EG)]{sub n} (EG=ethylene glycol) (1) and zig-zag structure [Zn(SPh){sub 2}(BPyVB)]{sub n} (2), were synthesized under solvothermal conditions at 150 Degree-Sign C or room temperature by the co-assembly of Zn(SPh){sub 2} and organic linkers such as 2,4,6-tri(4-pyridyl)-1,3,5-triazine (TPyTA) and 1,3-bis(trans-4-pyridylvinyl)benzene (BPyVB). X-ray crystallography study reveals that both polymers 1 and 2 crystallize in space group P2{sub 1}/c of the monoclinic system. The solid-state UV-vis absorption spectra show that 1 and 2 have maxium absorption onsets at 400 nm and 420 nm, respectively. TGA analysis indicates that 1 and 2 are stable up to 110 Degree-Sign C and 210 Degree-Sign C. - Graphical abstract: Two novel one-dimensional coordination polymers, single helicate [Zn(SPh){sub 2}(TPyTA)(EG)]{sub n} (1) and zig-zag structure [Zn(SPh){sub 2}(BPyVB)]{sub n} (2), were synthesized. Solid-state UV-vis absorptions show that 1 and 2 have maxium absorption onsets at 400 nm and 420 nm, respectively. TGA analysis indicates that 1 and 2 are stable up to 110 Degree-Sign C and 210 Degree-Sign C. Highlights: Black-Right-Pointing-Pointer Two novel one-dimensional coordination polymers have been synthesized. Black-Right-Pointing-Pointer TPyTA results in helical structures in 1 while BPyVB leads to zig-zag chains in 2. Black-Right-Pointing-Pointer Solid-state UV-vis absorption spectra and TGA analysis of the title polymers were studied.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

A comparison of SPH artificial viscosities and their impact on the Keplerian disk

Hydrodynamical simulations of rotating disks play important roles in the field of astrophysical and planetary science. Smoothed particle hydrodynamics (SPH) has been widely used for such simulations. However, it has been known that when using SPH, a cold and thin Kepler disk breaks up due to the unwanted angular momentum transfer. Two possible reasons have been suggested for this breaking up of the disk; the artificial viscosity (AV) and the numerical error in the evaluation of pressure gradient in SPH. Which one is dominant is still unclear. In this paper, we investigate the reason for this rapid breaking up of the disk. We implemented most of the popular formulations of AV and switches, and measured the angular momentum transfer due to both AV and the error of SPH’s estimate of the pressure gradient. We found that the angular momentum transfer due to AV at the inner edge triggers the breaking up of the disk. We also found that the classical von Neumann–Richtmyer–Landshoff type AV with a high-order estimate for ∇⋅v can maintain the disk for ∼100 orbits even when used with the standard formulation of SPH.

79 ASTRONOMY AND ASTROPHYSICS↗

A novel SPH method for sedimentation in a turbulent fluid

A novel method for simulating sedimentation is described and applied to the sedimentation of dust in a turbulent fluid. We assume the dust grains are sufficiently numerous that they may be treated as a fluid and modelled by SPH particles. A different set of SPH particles describes the fluid. The equations of motion are therefore similar to those of Monaghan and Kocharyan [14] with the exception that the sedimentation of dust onto a solid surface is treated as if the surface mimics a sink for the dust fluid. The continuity equation for the dust then contains a sink term that can be modelled in the SPH formulation by allowing the mass of each SPH dust particle to decrease when it is sufficiently close to the boundary. We apply this method both to sedimentation in a nearly static fluid, and to sedimentation in a turbulent fluid. In the latter case we produce the turbulence by both a mechanical stirrer and by a stochastic algorithm. Our results agree very closely with the experiments of Martin and Nokes.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Modelling the Lyman-α forest with Eulerian and SPH hydrodynamical methods

ABSTRACT We compare two state-of-the-art numerical codes to study the overall accuracy in modelling the intergalactic medium and reproducing Lyman-α forest observables for DESI and high-resolution data sets. The codes employ different approaches to solving both gravity and modelling the gas hydrodynamics. The first code, Nyx, solves the Poisson equation using the Particle-Mesh (PM) method and the Euler equations using a finite-volume method. The second code, CRK-HACC , uses a Tree-PM method to solve for gravity, and an improved Lagrangian smoothed particle hydrodynamics (SPH) technique, where fluid elements are modelled with particles, to treat the intergalactic gas. We compare the convergence behaviour of the codes in flux statistics as well as the degree to which the codes agree in the converged limit. We find good agreement overall with differences being less than observational uncertainties, and a particularly notable ≲1 per cent agreement in the 1D flux power spectrum. This agreement was achieved by applying a tessellation methodology for reconstructing the density in CRK-HACC instead of using an SPH kernel as is standard practice. We show that use of the SPH kernel can lead to significant and unnecessary biases in flux statistics; this is especially prominent at high redshifts, z ∼ 5, as the Lyman-α forest mostly comes from lower-density regions that are intrinsically poorly sampled by SPH particles.

79 ASTRONOMY AND ASTROPHYSICS↗

SPH Modeling of Biomass Granular Flow: Engineering Application in Hoppers and Augers

Numerical modeling of granular biomass material flow in handling operations is indispensable to decipher flow upsets, commonly manifested as clogging and jamming in hoppers and augers. With a computational tool developed based on smoothed particle hydrodynamics (SPH), we simulated the hopper flow and auger feeding of six granular biomass materials. The good agreement between the experimental and numerical flow rates demonstrated the capability of the developed SPH solver in modeling the complicated flow of granular biomass materials. Further, the impact of physical and numerical parameters is investigated, and the major results show that the hopper flow pattern is controlled by shear band evolution; hopper clogging is collectively influenced by the opening size, wall friction, and material packing, and the impact of material compressibility on the auger feed rate is minimal. These parametric studies validate the solver’s robustness in simulating biomass flow in handling equipment and demonstrate that the SPH computational tool can provide insights about granular flow mechanics to facilitate handling equipment design and optimize handling operations.

09 BIOMASS FUELS↗

SPH with dynamical smoothing length adjustment based on the local flow kinematics

Due to the Lagrangian nature of Smoothed Particle Hydrodynamics (SPH), the adaptive resolution remains a challenging task. In this work, we first analyse the influence of the simulation parameters and the smoothing length on solution accuracy, in particular in high strain regions. Based on this analysis we develop a novel approach to dynamically adjust the kernel range for each SPH particle separately, accounting for the local flow kinematics. We use the Okubo–Weiss parameter that distinguishes the strain and vorticity dominated regions in the flow domain. The proposed development is relatively simple and implies only a moderate computational overhead. We validate the modified SPH algorithm for a selection of two-dimensional test cases: the Taylor–Green flow, the vortex spin-down, the lid-driven cavity and the dam-break flow against a sharp-edged obstacle. The simulation results show good agreement with the reference data and improvement of the long-term accuracy for unsteady flows. For the lid-driven cavity case, the proposed dynamical adjustment remedies the problem of tensile instability (particle clustering).

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

SPH modeling of biomass granular flow: Theoretical implementation and experimental validation

The commercialization of biomass-derived energy is impeded by flowability challenges arising from the feeding and handling of granular biomass materials in full-scale biorefineries. To overcome these obstacles, a robust and accurate model to simulate the flow of granular biomass is indispensable. However, conventional mesh-based numerical codes are limited by inherent mesh distortion in simulating large deformation that commonly occurs in granular biomass handling. Here, in this study, we propose a graphics processing unit (GPU)-accelerated meshless Smoothed Particle Hydrodynamics (SPH) code to model the flow of granular biomass materials. A modified void ratio-based mass conversation, a hybrid particle-to-particle/surface frictional boundary treatment, and a hypoplastic constitutive model are implemented. Four numerical examples, an elastic block sliding on inclined planes, sand column collapse, Angle of Repose, and axial compression tests for pine chips, were simulated using the developed SPH code. The results demonstrate good agreement between numerical predictions and analytical and experimental data for all four examples, validating the SPH code and increasing confidence that it can be applied to simulate more complex granular biomass handling processes, such as hopper feeding or auger conveyance.

09 BIOMASS FUELS↗

Extension of the discrete generalized multigroup method using SPH factors

The discrete generalized multigroup (DGM) method provides a way to treat the energy dependence of neutron transport similarly to the standard multigroup approximation. However, DGM uses an orthogonal basis to retain the energy dependence in higher-order terms. Using correction factors similar to traditional Superhomogénéisation (SPH) factors, the DGM method may be extended to produce cross sections that are homogenized over both space and energy. Additionally, since some fine-group energy dependence is retained, the resulting homogenized cross sections are more problem-independent than cross sections homogenized by SPH factors alone. In particular, a 44-group set of cross sections is collapsed to approximately a 1% error in the pincell fission densities for a test problem using three DOF per coarse energy group.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗