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At least 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Au147(SPh)30(PPh3)12: A Geometrically Closed, but Electronically Open Triple‐Shell Icosahedral Gold Cluster and its Geometrically Open Counterpart

The aesthetic platonic solids have been known since ancient times, and the structure of all five platonic solids is also found in chemical compounds. While gold sub-nanometer clusters and gold nanoparticles with an icosahedral structure have been known for a long time to exist, a multi-shell icosahedral gold cluster at the intermediate size between 13 and thousands of atoms has been elusive. Here we present the synthesis and crystallographic characterization of the first triple-shell icosahedral metal cluster, Au147(SPh)30(PPh3)12 1. The gold core in 1 is stabilized by phosphines and thiolates, but surprisingly no staple motifs are formed. A second cluster, Au146(SPh)30(PPh3)12 2, cocrystallizes and is identified as having a closed electronic shell but can be considered as a geometrically open pendant of 1. The unique clusters are characterized experimentally by EDX, UV/vis, DLS, and EPR and theoretically by quantum chemical calculations.

Strienz, Markus↗
DOE OSTI2016

Continuum modeling of rate-dependent granular flows in SPH

In this paper, we discuss a constitutive law for modeling rate-dependent granular flows that has been implemented in smoothed particle hydrodynamics (SPH). We model granular materials using a viscoplastic constitutive law that produces a Drucker–Prager-like yield condition in the limit of vanishing flow. A friction law for non-steady flows, incorporating rate-dependence and dilation, is derived and implemented within the constitutive law. We compare our SPH simulations with experimental data, demonstrating that they can capture both steady and non-steady dynamic flow behavior, notably including transient column collapse profiles. In conclusion, this technique may therefore be attractive for modeling the time-dependent evolution of natural and industrial flows.

42 ENGINEERING↗
DOE OSTI2022

FSISPH: An SPH formulation for impacts between dissimilar materials

Here, we present an SPH formulation with several new features designed to better model the fully-compressible interaction of dissimilar materials. We developed the new method to simulate the atmospheric entry and break-up of small celestial bodies in planetary atmospheres. The formulation uses a unity-based, density-energy discretization of the hydrodynamic conservation laws with linear-corrected kernel gradients. To account for variations in compressibility, we use an HLLC approximate Riemann solver to adjust the velocity gradient at material interfaces. To handle large transverse velocity discontinuities, we introduce a simple slip interface model that limits the artificial viscosity at material interfaces. Diffusion is optionally applied through the velocity gradient and this allows the density and specific thermal energy to evolve in a manner more consistent with the first law of thermodynamics in comparison to other more direct diffusion schemes. We also introduce a material-local second-order artificial conduction scheme used to smooth the specific thermal energy field. Material damage fits neatly under this framework by treating the damage front as a material interface. The method has been implemented as a solver, FSISPH, within the code, Spheral++, and is publicly available on github. We test our new solver on a number of classic shock, mixing, and multi-material problem. The components we outline can significantly improve accuracy of SPH for problems with sharp contact discontinuities.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

H-Atom Assignment and Sb–O Bonding of [Mes 3 SbOH][O 3 SPh] Confirmed by Neutron Diffraction, Multipole Modeling, and Hirshfeld Atom Refinement

Neutron wavelength-resolved Laue diffraction experiments permit accurate refinement of the H-atom positions and anisotropic displacement parameters of [Mes 3 SbOH][O 3 SPh]. A multipole-based charge density refinement and a topological analysis of the refined electron density were also performed. Hirshfeld atom refinement (HAR) recovers the neutron-determined H-atom parameters, and the quantum-mechanical electron density used in HAR recovers the electron density topology from the refined multipole model. We report these results confirm that [Mes 3 SbOH][O 3 SPh] does indeed feature a hydroxystibonium cation with a nominal Sb–O single bond and not a stibine oxide with an Sb=O/Sb + –O – bond.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Consistent SPH Simulations of Protostellar Collapse and Fragmentation

We study the consistency and convergence of smoothed particle hydrodynamics (SPH) as a function of the interpolation parameters, namely the number of particles N, the number of neighbors n, and the smoothing length h, using simulations of the collapse and fragmentation of protostellar rotating cores. The calculations are made using a modified version of the GADGET-2 code that employs an improved scheme for the artificial viscosity and power-law dependences of n and h on N, as was recently proposed by Zhu et al., which comply with the combined limit N→∞, h→0, and n→∞ with n/N→0 for full SPH consistency as the domain resolution is increased. We apply this realization to the “standard isothermal test case” in the variant calculated by Burkert and Bodenheimer and the Gaussian cloud model of Boss to investigate the response of the method to adaptive smoothing lengths in the presence of large density and pressure gradients. The degree of consistency is measured by tracking how well the estimates of the consistency integral relations reproduce their continuous counterparts. In particular, C {sup 0} and C {sup 1} particle consistency is demonstrated, meaning that the calculations are close to second-order accuracy. As long as n is increased with N, mass resolution also improves as the minimum resolvable mass M{sub min}∼n{sup −1}. This aspect allows proper calculation of small-scale structures in the flow associated with the formation and instability of protostellar disks around the growing fragments, which are seen to develop a spiral structure and fragment into close binary/multiple systems as supported by recent observations.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2019

The Borg Cube Simulation: Cosmological Hydrodynamics with CRK-SPH

A challenging requirement posed by next-generation observations is a firm theoretical grasp of the impact of baryons on structure formation. Cosmological hydrodynamic simulations modeling gas physics are vital in this regard. A high degree of modeling flexibility exists in this space, making it important to explore a range of methods in order to gauge the accuracy of simulation predictions. We present results from the first cosmological simulation using Conservative Reproducing Kernel Smoothed Particle Hydrodynamics (CRK-SPH). We employ two simulations: one evolved purely under gravity, and the other with nonradiative hydrodynamics. Each contains 2 × 2304 3 cold dark matter plus baryon particles in an 800 h -1 Mpc box. We compare statistics to previous nonradiative simulations including power spectra, mass functions, baryon fractions, and concentration. We find self-similar radial profiles of gas temperature, entropy, and pressure and show that a simple analytic model recovers these results to better than 40% over two orders of magnitude in mass. We quantify the level of nonthermal pressure support in halos and demonstrate that hydrostatic mass estimates are biased low by 24% (10%) for halos of mass 10 15 (10 13 ) h -1 M⊙. Here, we compute angular power spectra for the thermal and kinematic Sunyaev–Zel’dovich effects and find good agreement with the low-ℓ Planck measurements. Finally, artificial scattering between particles of unequal mass is shown to have a large impact on the gravity-only run, and we highlight the importance of better understanding this issue in hydrodynamic applications. This is the first in a simulation campaign using CRK-SPH, with future work including subresolution gas treatments.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1993

SPH modelling of energy partitioning during impacts on Venus

Impact cratering of the Venusian planetary surface by meteorites was investigated numerically using the Smoothed Particle Hydrodynamics (SPH) method. Venus presently has a dense atmosphere. Vigorous transfer of energy between impacting meteorites, the planetary surface, and the atmosphere is expected during impact events. The investigation concentrated on the effects of the atmosphere on energy partitioning and the flow of ejecta and gas. The SPH method is particularly suitable for studying complex motion, especially because of its ability to be extended to three dimensions. In our simulations, particles representing impactors and targets are initially set to a uniform density, and those of atmosphere are set to be in hydrostatic equilibrium. Target, impactor, and atmosphere are represented by 9800, 80, and 4200 particles, respectively. A Tillotson equation of state for granite is assumed for the target and impactor, and an ideal gas with constant specific heat ratio is used for the atmosphere. Two dimensional axisymmetric geometry was assumed and normal impacts of 10km diameter projectiles with velocities of 5, 10, 20, and 40 km/s, both with and without an atmosphere present were modeled.

Takata, T.↗
NASA NTRS2014

3D Radiative Transfer in Eta Carinae: Application of the SimpleX Algorithm to 3D SPH Simulations of Binary Colliding Winds

Eta Carinae is an ideal astrophysical laboratory for studying massive binary interactions and evolution, and stellar wind-wind collisions. Recent three-dimensional (3D) simulations set the stage for understanding the highly complex 3D flows in eta Car. Observations of different broad high- and low-ionization forbidden emission lines provide an excellent tool to constrain the orientation of the system, the primary's mass-loss rate, and the ionizing flux of the hot secondary. In this work we present the first steps towards generating synthetic observations to compare with available and future HST/STIS data. We present initial results from full 3D radiative transfer simulations of the interacting winds in eta Car.We use the SimpleX algorithm to post-process the output from 3D SPH simulations and obtain the ionization fractions of hydrogen and helium assuming three different mass-loss rates for the primary star. The resultant ionization maps of both species constrain the regions where the observed forbidden emission lines can form. Including collisional ionization is necessary to achieve a better description of the ionization states, especially in the areas shielded from the secondary's radiation. We find that reducing the primary's mass-loss rate increases the volume of ionized gas, creating larger areas where the forbidden emission lines can form.We conclude that post processing 3D SPH data with SimpleX is a viable tool to create ionization maps for eta Car.

Eta Carinae↗
NASA NTRS2014

Water Flow Simulation using Smoothed Particle Hydrodynamics (SPH)

Simulation of water flow from the rainbird nozzles has been accomplished using the Smoothed Particle Hydrodynamics (SPH). The advantage of using SPH is that no meshing is required, thus the grid quality is no longer an issue and accuracy can be improved.

Hydrodynamics↗
NASA NTRS2014

3D Radiative Transfer in Eta Carinae: Application of the SimpleX Algorithm to 3D SPH Simulations of Binary Colliding Winds

Eta Carinae is an ideal astrophysical laboratory for studying massive binary interactions and evolution, and stellar wind-wind collisions. Recent three-dimensional (3D) simulations set the stage for understanding the highly complex 3D flows in Eta Car. Observations of different broad high- and low-ionization forbidden emission lines provide an excellent tool to constrain the orientation of the system, the primary's mass-loss rate, and the ionizing flux of the hot secondary. In this work we present the first steps towards generating synthetic observations to compare with available and future HST/STIS data. We present initial results from full 3D radiative transfer simulations of the interacting winds in Eta Car. We use the SimpleX algorithm to post-process the output from 3D SPH simulations and obtain the ionization fractions of hydrogen and helium assuming three different mass-loss rates for the primary star. The resultant ionization maps of both species constrain the regions where the observed forbidden emission lines can form. Including collisional ionization is necessary to achieve a better description of the ionization states, especially in the areas shielded from the secondary's radiation. We find that reducing the primary's mass-loss rate increases the volume of ionized gas, creating larger areas where the forbidden emission lines can form. We conclude that post processing 3D SPH data with SimpleX is a viable tool to create ionization maps for Eta Car.

3D radiative transfer simulations↗
DOE OSTI2021

Feasibility of the LAMMPS SPH Package for Simulating Bubble Motion in Vibrating Containers

The Smoothed Particle Hydrodynamics (SPH) package within LAMMPS is explored as a possible tool for simulating the motion of bubbles in a vibrating liquid-filled container. As an initial test case, the unphysical but computationally less intense situation of a two-dimensional single bubble rising in a quiescent liquid under the influence of gravity is considered herein. Although physically plausible behavior was obtained under certain conditions, this behavior depends strongly on the system parameters. Moreover, the large density ratio between the liquid and bubble requires extremely small timesteps, which make the simulations undesirably computationally expensive. Ultimately, it was determined that this method is not feasible for providing quantitatively accurate results for the desired application.

42 ENGINEERING↗
DOE OSTI2015

A study of solid wall models for weakly compressible SPH

This paper is concerned with a comparison of two methods of treating solid wall boundaries in the weakly compressible (SPH) method. They have been chosen because of their wide use in simulations. These methods are the boundary force particles of Monaghan and Kajtar [24] and the use of layers of fixed boundary particles. The latter was first introduced by Morris et al. [26] but has since been improved by Adami et al. [1] whose algorithm involves interpolating the pressure and velocity from the actual fluid to the boundary particles. For each method, we study the effect of the density diffusive terms proposed by Molteni and Colagrossi [19] and modified by Antuono et al. [3]. We test the methods by a series of simulations commencing with the time-dependent spin-down of fluid within a cylinder and the behaviour of fluid in a box subjected to constant acceleration at an angle to the walls of the box, and concluding with a dam break over a triangular obstacle. In the first two cases the results from the two methods can be compared to analytical solutions while, in the latter case, they can be compared with experiments and other methods. These results show that the method of Adami et al. together with density diffusion is in very satisfactory agreement with the experimental results and is, overall, the best of the methods discussed here.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2013

EVOLUTION OF THE MASS-METALLICITY RELATIONS IN PASSIVE AND STAR-FORMING GALAXIES FROM SPH-COSMOLOGICAL SIMULATIONS

We present results from SPH-cosmological simulations, including self-consistent modeling of supernova feedback and chemical evolution, of galaxies belonging to two clusters and 12 groups. We reproduce the mass-metallicity (ZM) relation of galaxies classified in two samples according to their star-forming (SF) activity, as parameterized by their specific star formation rate (sSFR), across a redshift range up to z = 2. The overall ZM relation for the composite population evolves according to a redshift-dependent quadratic functional form that is consistent with other empirical estimates, provided that the highest mass bin of the brightest central galaxies is excluded. Its slope shows irrelevant evolution in the passive sample, being steeper in groups than in clusters. However, the subsample of high-mass passive galaxies only is characterized by a steep increase of the slope with redshift, from which it can be inferred that the bulk of the slope evolution of the ZM relation is driven by the more massive passive objects. The scatter of the passive sample is dominated by low-mass galaxies at all redshifts and keeps constant over cosmic times. The mean metallicity is highest in cluster cores and lowest in normal groups, following the same environmental sequence as that previously found in the red sequence building. The ZM relation for the SF sample reveals an increasing scatter with redshift, indicating that it is still being built at early epochs. The SF galaxies make up a tight sequence in the SFR-M{sub *} plane at high redshift, whose scatter increases with time alongside the consolidation of the passive sequence. We also confirm the anti-correlation between sSFR and stellar mass, pointing at a key role of the former in determining the galaxy downsizing, as the most significant means of diagnostics of the star formation efficiency. Likewise, an anti-correlation between sSFR and metallicity can be established for the SF galaxies, while on the contrary more active galaxies in terms of simple SFR are also metal-richer. Finally, the [O/Fe] abundance ratio is presented too: we report a strong increasing evolution with redshift at given mass, especially at z {approx}> 1. The expected increasing trend with mass is recovered when only considering the more massive galaxies. We discuss these results in terms of the mechanisms driving the evolution within the high- and low-mass regimes at different epochs: mergers, feedback-driven outflows, and the intrinsic variation of the star formation efficiency.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Modeling of Hypervelocity Impact Experiments Using Gamma-SPH Technique

Hypervelocity impact research has been conducted using light gas guns to characterize materials under shock conditions. Hypervelocity impact produces high pressure and temperature states during the projectile-target interaction. Projectile and target materials both experience severe localized deformation under these conditions, which creates stretching, bending, and complete perforation in thin target plates. Relatively thick target plates show several failure modes, such as spalling, petalling, discing, and plugging. These failure modes are mostly controlled by several factors such as impact velocity, material properties, loading geometry, etc. Gas gun experiments were performed to measure the plastic deformation of steel plates during hypervelocity impact. The MPDV system was used to measure free surface velocity during these experiments. Simulation models developed in the IMPETUS AFEA Gamma SPH solver show that the physical measurements of impact cratering and bulge are in reasonable agreement with simulation results. Velocity profiles are in general agreement with the experiments capturing all the major features observed experimentally.

36 MATERIALS SCIENCE↗
DOE OSTI2017

FleCSPH - a parallel and distributed SPH implementation based on the FleCSI framework

FleCSPH is a multi-physics compact application that exercises FleCSI parallel data structures for tree-based particle methods. In particular, FleCSPH implements a smoothed-particle hydrodynamics (SPH) solver for the solution of Lagrangian problems in astrophysics and cosmology. FleCSPH includes support for gravitational forces using the fast multipole method (FMM).

Junghans, Christoph↗
DOE OSTI2016

Implicit SPH v. 1.0

ISPH code is developed to solve multi-physics meso-scale flow problems using implicit SPH method. In particular, the code can provides solutions for incompressible, multi phase flow and electro-kinetic flows.

Kim, Kyungjoo↗
NASA NTRS2008

Comparison of ALE and SPH Simulations of Vertical Drop Tests of a Composite Fuselage Section into Water

Simulation of multi-terrain impact has been identified as an important research area for improved prediction of rotorcraft crashworthiness within the NASA Subsonic Rotary Wing Aeronautics Program on Rotorcraft Crashworthiness. As part of this effort, two vertical drop tests were conducted of a 5-ft-diameter composite fuselage section into water. For the first test, the fuselage section was impacted in a baseline configuration without energy absorbers. For the second test, the fuselage section was retrofitted with a composite honeycomb energy absorber. Both tests were conducted at a nominal velocity of 25-ft/s. A detailed finite element model was developed to represent each test article and water impact was simulated using both Arbitrary Lagrangian Eulerian (ALE) and Smooth Particle Hydrodynamics (SPH) approaches in LS-DYNA, a nonlinear, explicit transient dynamic finite element code. Analytical predictions were correlated with experimental data for both test configurations. In addition, studies were performed to evaluate the influence of mesh density on test-analysis correlation.

Jackson, Karen E.↗