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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 1,441 records · Page 80
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Parametric study of flow patterns behind the standing accretion shock wave for core-collapse supernovae

In this study, we conduct three-dimensional hydrodynamic simulations systematically to investigate the flow patterns behind the accretion shock waves that are commonly formed in the post-bounce phase of core-collapse supernovae. Adding small perturbations to spherically symmetric, steady, shocked accretion flows, we compute the subsequent evolutions to find what flow pattern emerges as a consequence of hydrodynamical instabilities such as convection and standing accretion shock instability for different neutrino luminosities and mass accretion rates. Depending on these two controlling parameters, various flow patterns are indeed realized. We classify them into three basic patterns and two intermediate ones; the former includes sloshing motion (SL), spiral motion (SP), and multiple buoyant bubble formation (BB); the latter consists of spiral motion with buoyant-bubble formation (SPB) and spiral motion with pulsationally changing rotational velocities (SPP). Although the post-shock flow is highly chaotic, there is a clear trend in the pattern realization. The sloshing and spiral motions tend to be dominant for high accretion rates and low neutrino luminosities, and multiple buoyant bubbles prevail for low accretion rates and high neutrino luminosities. It is interesting that the dominant pattern is not always identical between the semi-nonlinear and nonlinear phases near the critical luminosity; the intermediate cases are realized in the latter case. Running several simulations with different random perturbations, we confirm that the realization of flow pattern is robust in most cases.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Formation of globular cluster candidates in merging proto-galaxies at high redshift: a view from the FIRE cosmological simulations

Using a state-of-the-art cosmological simulation of merging proto-galaxies at high redshift from the FIRE project, with explicit treatments of star formation and stellar feedback in the interstellar medium, we investigate the formation of star clusters and examine one of the formation hypotheses of present-day metal-poor globular clusters. Here, we find that frequent mergers in high-redshift proto-galaxies could provide a fertile environment to produce long-lasting bound star clusters. The violent merger event disturbs the gravitational potential and pushes a large gas mass of ≳ 10 5–6 M ⊙ collectively to high density, at which point it rapidly turns into stars before stellar feedback can stop star formation. The high dynamic range of the reported simulation is critical in realizing such dense star-forming clouds with a small dynamical time-scale, tff ≲ 3 Myr, shorter than most stellar feedback time-scales. Our simulation then allows us to trace how clusters could become virialized and tightly bound to survive for up to ~420 Myr till the end of the simulation. Finally, because the cluster's tightly bound core was formed in one short burst, and the nearby older stars originally grouped with the cluster tend to be preferentially removed, at the end of the simulation the cluster has a small age spread.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Analysis of single-mode Richtmyer–Meshkov instability using high-order incompressible vorticity-streamfunction and shock-capturing simulations

In this study, two- and three-dimensional simulation results obtained using a new high-order incompressible, variable-density vorticity–streamfunction (VS) method and data from previous ninth-order weighted essentially nonoscillatory (WENO) shock-capturing simulations are used to investigate the nonlinear dynamics of single-mode Richtmyer–Meshkov instability using a model of a Mach 1.3 air(acetone)/SF6 shock tube experiment. A comparison of the density fields from both simulations with the experimental images demonstrates very good agreement in the large-scale structure with both methods but differences in the small-scale structure. The WENO method captures the small-scale disordered structure observed in the experiment, while the VS method partially captures such structure and yields a strong rotating core. The perturbation amplitude growth from the simulations generally agrees well with the experiment. The simulation bubble and spike amplitudes agree well at early times. At later times, the WENO bubble amplitude is smaller than the VS amplitude and vice versa for the spike amplitude. The predictions of nonlinear single-mode instability growth models are shown to agree with the simulation amplitudes at early-to-intermediate times but underpredict the amplitudes at later times in the nonlinear regime. Visualizations of the mass fraction and enstrophy isosurfaces, velocity and vorticity fields, and baroclinic vorticity production and vortex stretching terms from the three-dimensional simulations indicate that, with the exception of the small-scale structure within the rollups, the VS and WENO results are in good agreement.

42 ENGINEERING↗
NASA NTRS2003

Terrestrial Planet Formation in Binary Star Systems

Most stars reside in multiple star systems; however, virtually all models of planetary growth have assumed an isolated single star. Numerical simulations of the collapse of molecular cloud cores to form binary stars suggest that disks will form within such systems. Observations indirectly suggest disk material around one or both components within young binary star systems. If planets form at the right places within such circumstellar disks, they can remain in stable orbits within the binary star systems for eons. We are simulating the late stages of growth of terrestrial planets within binary star systems, using a new, ultrafast, symplectic integrator that we have developed for this purpose. We show that the late stages of terrestrial planet formation can indeed take place in a wide variety of binary systems and we have begun to delineate the range of parameter space for which this statement is true. Results of our initial simulations of planetary growth around each star in the alpha Centauri system and other 'wide' binary systems, as well as around both stars in very close binary systems, will be presented.

Lissauer, Jack J.↗
NASA NTRS2003

Terrestrial Planet Formation Around Close Binary Stars

Most stars reside in multiple star systems; however, virtually all models of planetary growth have assumed an isolated single star. Numerical simulations of the collapse of molecular cloud cores to form binary stars suggest that disks will form within such systems. Observations indirectly suggest disk material around one or both components within young binary star systems. If planets form at the right places within such circumstellar disks, they can remain in stable orbits within the binary star systems for eons. We are simulating the late stages of growth of terrestrial planets around close binary stars, using a new, ultrafast, symplectic integrator that we have developed for this purpose. The sum of the masses of the two stars is one solar mass, and the initial disk of planetary embryos is the same as that used for simulating the late stages of terrestrial planet growth within our Solar System and in the Alpha Centauri wide binary star system. Giant planets &are included in the simulations, as they are in most simulations of the late stages of terrestrial planet accumulation in our Solar System. When the stars travel on a circular orbit with semimajor axis of up to 0.1 AU about their mutual center of mass, the planetary embryos grow into a system of terrestrial planets that is statistically identical to those formed about single stars, but a larger semimajor axis and/or a significantly eccentric binary orbit can lead to significantly more dynamically hot terrestrial planet systems.

Lissauer, Jack J.↗
NASA NTRS2017

Initial Data Analysis Results for ATD-2 ISAS HITL Simulation

To evaluate the operational procedures and information requirements for the core functional capabilities of the ATD-2 project, such as tactical surface metering tool, APREQ-CFR procedure, and data element exchanges between ramp and tower, human-in-the-loop (HITL) simulations were performed in March, 2017. This presentation shows the initial data analysis results from the HITL simulations. With respect to the different runway configurations and metering values in tactical surface scheduler, various airport performance metrics were analyzed and compared. These metrics include gate holding time, taxi-out in time, runway throughput, queue size and wait time in queue, and TMI flight compliance. In addition to the metering value, other factors affecting the airport performance in the HITL simulation, including run duration, runway changes, and TMI constraints, are also discussed.

HITL simulation↗
DOE OSTI2022

Exploring the Use of Novel Spatial Accelerators in Scientific Applications

Driven by the need to find alternative accelerators which can viably replace GPUs in next-generation Supercomputing systems, this paper proposes a methodology to enable agile application/hardware co-design. The application-first methodology provides the ability to come up with design of accelerators while working with real-world workloads, available accelerators, and system software. The iterative design process targets a set of kernels in a workload for performance estimates that can prune the design space for later phases of detailed architectural evaluations. To this effect, in this paper, a novel data-parallel device model is introduced that simulates the latency of performance-sensitive operations in an accelerator including data transfers and kernel computation using multi-core CPUs. The use of off-the-shelf simulators, such as pre-RTL simulator Aladdin or multiple tools available for exploring the design of deep neural network accelerators (e.g., Timeloop) is demonstrated for evaluation of various accelerator designs using applications with realistic inputs. Examples of multiple device configurations that are instantiable in a system are explored to evaluate the performance benefit of deploying novel accelerators. The proposed device is integrated with a programming model and system software to potentially explore the impacts of high-level programming languages/compilers and low-level effects such as task scheduling on multiple accelerators. We analyze our methodology for a set of applications that represent high-performance computing (HPC) and graph analytics. The applications include a computational chemistry kernel realized using tensor contractions, triangle counting, GraphSAGE and Breadth-first Search. These applications include kernels such as dense matrix-dense matrix multiplication, sparse matrix-spare matrix multiplication, and sparse matrix-dense vector multiplication. Our results indicate potential performance benefits and insights for system design by including accelerators that realize these kernels along-side general purpose accelerators.

AI, codesign, Accelerated Computing, Modeling and ↗
DOE OSTI2014

Novel type of chimera spiral waves arising from decoupling of a diffusible component

Spiral waves composed of coherent traveling waves surrounding a core containing stochastically distributed stationary areas are found in numerical simulations of a three-variable reaction-diffusion system with one diffusible species. In the spiral core, diffusion of this component (w) mediates transitions between dynamic states of the subsystem formed by the other two components, whose dynamics is more rapid than that of w. Diffusive coupling between adjacent sites can be “on” or “off” depending on the subsystem state. The incoherent structures in the spiral core are produced by this decoupling of the slow diffusive component from the fast non-diffusing subsystem. The phase diagram reveals that the region of incoherent behavior in chimera spirals grows drastically, leading to modulation and breakup of the spirals, in the transition zones between 1{sup n-1} and 1{sup n} local mixed-mode oscillations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2011

GRAVITATIONAL WAVE SIGNATURES OF MAGNETOHYDRODYNAMICALLY DRIVEN CORE-COLLAPSE SUPERNOVA EXPLOSIONS

By performing a series of two-dimensional, special relativistic magnetohydrodynamic (MHD) simulations, we study signatures of gravitational waves (GWs) in the MHD-driven core-collapse supernovae. In order to extract the gravitational waveforms, we present a stress formula including contributions both from magnetic fields and special relativistic corrections. By changing the precollapse magnetic fields and initial angular momentum distributions parametrically, we compute 12 models. As for the microphysics, a realistic equation of state is employed and the neutrino cooling is taken into account via a multiflavor neutrino leakage scheme. With these computations, we find that the total GW amplitudes show a monotonic increase after bounce for models with a strong precollapse magnetic field (10{sup 12} G) and with a rapid rotation imposed. We show that this trend stems both from the kinetic contribution of MHD outflows with large radial velocities and also from the magnetic contribution dominated by the toroidal magnetic fields that predominantly trigger MHD explosions. For models with weaker initial magnetic fields, the total GW amplitudes after bounce stay close to zero because the contribution from the magnetic fields cancels with the contribution from the hydrodynamic counterpart. These features can be clearly understood with a careful analysis of the explosion dynamics. We point out that the GW signals with the increasing trend, possibly visible to the next-generation detectors for a Galactic supernova, would be associated with MHD explosions with explosion energies exceeding 10{sup 51} erg.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

Improved Characterization and Modeling of Tight Oil Formations for CO 2 Enhanced Oil Recovery Potential and Storage Capacity Estimation

Tight oil formations such as those in the Bakken petroleum system are known to hold hundreds of billions of barrels of oil in place; however, the primary recovery factor for these plays is typically less than 10%. Tight oil formations, including the Bakken Formation, therefore, may be attractive candidates for enhanced oil recovery (EOR) using CO 2 . Multiphase fluid behavior and flow in fluid-rich shales can vary substantially depending on the size of pore throats, and properties such as fluid viscosity and density are much different in nanoscale pores than in macroscale pores. Thus it is critical to understand the nature and distribution of nano-, micro-, and macroscale pores and fracture networks. To address these issues, the Energy & Environmental Research Center (EERC) has been conducting a research program entitled “Improved Characterization and Modeling of Tight Oil Formations for CO 2 Enhanced Oil Recovery Potential and Storage Capacity Estimation.” The objectives of the project are 1) the use of advanced characterization methods to better understand and quantify the petrophysical and geomechanical factors that control CO 2 and oil mobility within tight oil formation samples, 2) the determination of CO 2 permeation and oil extraction rates in tight reservoir rocks and organic-rich shales of the Bakken, and 3) the integration of the laboratory-based CO 2 permeation and oil extraction data and the characterization data into geologic models and dynamic simulations to develop predictions of CO 2 storage resource and EOR in the Bakken tight oil formation. A combination of standard and advanced petrophysical characterization techniques were applied to characterize samples of Bakken Formation tight reservoir rock and shales from multiple wells. Techniques included advanced computer tomography (CT) imaging, scanning electron microscopy (SEM) techniques, whole-core and micro x-ray CT imaging, field emission (FE) SEM, and focused ion beam (FIB) SEM. Selected samples were also analyzed for geomechanical properties. X-ray CT imaging yielded information on the occurrence of fractures, bedding planes, fossils, and bioturbation in core, as well as data on bulk density and photoelectric factor logs, which were used to interpret porosity, organic content, and mineralogy. FESEM was used for characterization of nano- and microscale features, including nanoscale pore visualization and micropore and pore throat mineralogy. FIBSEM yielded micro- to nanoscale visualization of fracture networks, porosity and pore-size distribution, connected versus isolated porosity, and distribution of organics. Results from the characterization activities provide insight on nanoscale fracture properties, pore throat mineralogy and connectivity, rock matrix characteristics, mineralogy, and organic content. Laboratory experiments demonstrated that CO 2 can permeate the tight matrix of Bakken shale and nonshale reservoir samples and mobilize oil from those samples. Geologic models were created at scales ranging from the core plug to the reservoir, and dynamic simulations were conducted. The data from the characterization and laboratory-based activities were integrated into modeling research activities to determine the fundamental mechanisms controlling fluid transport in the Bakken, which support EOR scheme design and estimation of CO 2 storage potential in tight oil formations. Simulation results suggest a CO 2 storage resource estimate range of 169 million to 1.5 billion tonnes for the Bakken in North Dakota, possibly resulting in 1.8 billion to 16 billion barrels of incremental oil.

04 OIL SHALES AND TAR SANDS↗
NASA NTRS2002

Numerical Simulations of Vortex Generator Vanes and Jets on a Flat Plate

Numerical simulations of a single low-profile vortex generator vane, which is only a small fraction of the boundary-layer thickness, and a vortex generating jet have been performed for flows over a flat plate. The numerical simulations were computed by solving the steady-state solution to the Reynolds-averaged Navier-Stokes equations. The vortex generating vane results were evaluated by comparing the strength and trajectory of the streamwise vortex to experimental particle image velocimetry measurements. From the numerical simulations of the vane case, it was observed that the Shear-Stress Transport (SST) turbulence model resulted in a better prediction of the streamwise peak vorticity and trajectory when compared to the Spalart-Allmaras (SA) turbulence model. It is shown in this investigation that the estimation of the turbulent eddy viscosity near the vortex core, for both the vane and jet simulations, was higher for the SA model when compared to the SST model. Even though the numerical simulations of the vortex generating vane were able to predict the trajectory of the stream-wise vortex, the initial magnitude and decay of the peak streamwise vorticity were significantly under predicted. A comparison of the positive circulation associated with the streamwise vortex showed that while the numerical simulations produced a more diffused vortex, the vortex strength compared very well to the experimental observations. A grid resolution study for the vortex generating vane was also performed showing that the diffusion of the vortex was not a result of insufficient grid resolution. Comparisons were also made between a fully modeled trapezoidal vane with finite thickness to a simply modeled rectangular thin vane. The comparisons showed that the simply modeled rectangular vane produced a streamwise vortex which had a strength and trajectory very similar to the fully modeled trapezoidal vane.

Allan, Brian G.↗
DOE OSTI2024

MOOSE-Based Fast Reactor Core Bowing Capabilities: Coupled Structural Mechanics – Thermal Fluids Demonstration and Related Verification Efforts

Under the U.S. Department of Energy Office of Nuclear Energy’s Advanced Modeling and Simulation (NEAMS) Program, an integrated multiphysics approach is being developed to model the core bowing phenomena important to liquid metal-cooled fast reactors. Core bowing is an important passive safety mechanism in liquid metal-cooled fast reactors and involves multiphysics effects including radiation transport, fluid flow, heat transfer, and mechanical response to temperature and flux gradients. Verification and assessment efforts continued on the Multiphysics Object Oriented Simulation Environment (MOOSE) capabilities relevant for modeling thermo-mechanical core bowing behavior. IAEA Verification Problem 4, which was started in FY23, was further examined with MOOSE capabilities to rectify discrepancies observed in previous years when compared to IAEA benchmark participant data. Meshing and postprocessing capabilities in MOOSE were also advanced by other teams and utilized this year. A thermal fluids-structural mechanical coupling demonstration has performed on 7-assemblyand 19-assembly fast reactor assembly configurations using MOOSE. Subchannel capabilities are used to calculate coolant temperature, and heat conduction capabilities calculate duct wall temperature as well as heat transfer through the inter-assembly gap. Structural mechanical capabilities then deform the mesh, accounting for contact between assemblies, according to the temperature gradients calculated by the thermal solvers. Power distributions are imposed rather than calculated to demonstrate different deformations.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2015

The tokamak density limit: A thermo-resistive disruption mechanism

The behavior of magnetic islands with 3D electron temperature and the corresponding 3D resistivity effects on growth are examined for islands with near-zero net heating in the island interior. We refer to the resulting class of non-linearities as thermo-resistive effects. In particular, the effects of varying impurity mix on the previously proposed local island onset threshold [Gates and Delgado-Aparicio, Phys. Rev. Lett. 108, 165004 (2012)] are examined and shown to be consistent with the well established experimental scalings for tokamaks at the density limit. A surprisingly simple semi-analytic theory is developed which imposes the effects of heating/cooling in the island interior as well as the effects of island geometry. For the class of current profiles considered, it is found that a new term that accounts for the thermal effects of island asymmetry is required in the modified Rutherford equation. The resultant model is shown to exhibit a robust onset of a rapidly growing tearing mode—consistent with the disruption mechanism observed at the density limit in tokamaks. A fully non-linear 3D cylindrical calculation is performed that simulates the effect of net island heating/cooling by raising/suppressing the temperature in the core of the island. In both the analytic theory and the numerical simulation, the sudden threshold for rapid growth is found to be due to an interaction between three distinct thermal non-linearities which affect the island resistivity, thereby modifying the growth dynamics.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

High-Temperature Gas-Cooled Pebble-Bed Reactors Running In And Transient Modeling Capabilities Demonstration

This study presents a comprehensive benchmarking and verification effort of several thermal-hydraulic and multiphysics capabilities for high-temperature gas-cooled reactor (HTGR) applications. The first part of this effort focuses on the running-in verification of Griffin's multiphysics capabilities, specifically for simulating the evolution of Pebble Bed reactor cores from startup to equilibrium. In the absence of validation data, code-to-code comparisons are conducted with Kugelpy, showing good agreement for key quantities like maximum power density and fresh core k-eigenvalue predictions. However, discrepancies in equilibrium core predictions suggest potential issues with cross sections, underscoring the need for further refinement and evaluation. The HTTF system analysis code benchmark involves RELAP5-3D, SAM, and GAMMA+ to assess their predictive capabilities for HTTF behavior under both normal operation and pressurized conduction cooldown (PCC) transient conditions. While there is good agreement in predicting major parameters such as coolant temperature, solid temperature, and flow distribution, discrepancies in transient behavior highlight differences in modeling approaches, nodalizations, and heat transfer models. The HTTF lower plenum CFD benchmark employs nekRS to simulate flow mixing phenomena, successfully capturing relevant flow physics and demonstrating mesh independence in complex geometries. Preliminary results suggest a relatively uniform temperature field but significant unsteadiness in the flow, requiring time-averaging analyses. The GPBR200 system analysis code benchmark uses SAM's core channel and porous media models, incorporating an RCCS loop for decay heat removal. During steady-state and transient conditions, including protected de-pressurized and pressurized loss of forced cooling (DLOFC and PLOFC), both models show good agreement in predicting temperature profiles and key parameters. Notably, while the core channel model underpredicts convective heat transfer effects, both models maintain temperatures well below the TRISO fuel safety limit. These benchmarking efforts collectively enhance the predictive capabilities of the tools used in HTGR design and safety analysis, guiding developments to improve their accuracy and applicability.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2013

Performance modeling of microsecond scale biological molecular dynamics simulations on heterogeneous architectures

Performance improvements in biomolecular simulations based on molecular dynamics (MD) codes are widely desired. Unfortunately, the factors, which allowed past performance improvements, particularly the microprocessor clock frequencies, are no longer increasing. Hence, novel software and hardware solutions are being explored for accelerating performance of widely used MD codes. In this paper, we describe our efforts on porting, optimizing and tuning of Large-scale Atomic/Molecular Massively Parallel Simulator, a popular MD framework, on heterogeneous architectures: multi-core processors with graphical processing unit (GPU) accelerators. Our implementation is based on accelerating the most computationally expensive non-bonded interaction terms on the GPUs and overlapping the computation on the CPU and GPUs. This functionality is built on top of message passing interface that allows multi-level parallelism to be extracted even at the workstation level with the multi-core CPUs and allows extension of the implementation on GPU-enabled clusters. We hypothesize that the optimal benefit of heterogeneous architectures for applications will come by utilizing all possible resources (for example, CPU-cores and GPU devices on GPU-enabled clusters). Benchmarks for a range of biomolecular system sizes are provided, and an analysis is performed on four generations of NVIDIA's GPU devices. On GPU-enabled Linux clusters, by overlapping and pipelining computation and communication, we observe up to 10-folds application acceleration in multi-core and multi-GPU environments illustrating significant performance improvements. Detailed analysis of the implementation is presented that allows identification of bottlenecks in algorithm, indicating that code optimization and improvements on GPUs could allow microsecond scale simulation throughput on workstations and inexpensive GPU clusters, putting widely desired biologically relevant simulation time-scales within reach of a large user community. In order to systematically optimize simulation throughput and to enable performance prediction, we have developed a parameterized performance model that will allow developers and users to explore the performance potential of future heterogeneous systems for biological simulations.

Agarwal, Pratul K.↗
DOE OSTI2017

Core–Shell Nanostructured Cobalt–Platinum Electrocatalysts with Enhanced Durability

Pt-bimetallic alloys involving 3d transition metals (Co, Ni, etc.) are promising electrocatalysts for the oxygen reduction reaction (ORR). Despite the enhanced catalytic activity versus Pt, the electrocatalytic performance of Pt-bimetallic catalysts is however limited by the lack of long-term durability, primarily due to the leaching of the non-noble element under harsh electrochemical conditions. In this work, our study shows that the core–shell nanostructure comprising a Pt shell and a cobalt core (denoted as Co@Pt) could overcome this limitation, demonstrating ~10 times improvement in catalytic activity versus commercial Pt catalysts and no more than 13% of loss after 30000 potential cycles. The evolutions of nanoscale and surface structures over the course of extensive potential cycling were followed by combining electron microscopic elemental mapping and electrochemical studies of CO stripping. Atomistic simulations and density functional theory calculations suggest that the core–shell nanostructure could protect the non-noble cobalt from leaching under the “electrochemical annealing” conditions while maintaining the beneficial mechanisms of bimetallic systems for catalytic activity enhancement.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Structural Changes in Metal Chalcogenide Nanoclusters Associated with Single Heteroatom Incorporation

Atomically precise nanoclusters (NCs) are promising building blocks for designing materials and interfaces with unique properties. By incorporating heteroatoms into the core, the electronic and magnetic properties of NCs can be precisely tuned. To accurately predict these properties, density functional theory (DFT) is often employed, making the rigorous benchmarking of DFT results particularly important. In this study, we present a benchmarking approach based on metal chalcogenide NCs as a model system. We synthesized a series of bimetallic, iron-cobalt chalcogenide NCs [Co 6-x Fe x S 8 (PEt 3 ) 6 ] + (x = 0-6) (PEt = triethyl phosphine) and investigated the effect of heteroatoms in the octahedral metal chalcogenide core on their size and electronic properties. Using ion mobility-mass spectrometry (IM-MS), we observed a gradual increase in the collision cross section (CCS) with an increase in the number of Fe atoms in the core. DFT calculations combined with trajectory method CCS simulations successfully reproduced this trend, revealing that the increase in cluster size is primarily due to changes in metal-ligand bond lengths, while the electronic properties of the core remain largely unchanged. Moreover, this method allowed us to exclude certain multiplicity states of the NCs, as their CCS values were significantly different from those predicted for the lowest-energy structures. Here, this study demonstrates that gas-phase IM-MS is a powerful technique for detecting subtle size differences in atomically precise NCs, which are often challenging to observe using conventional NC characterization methods. Accurate CCS measurements are established as a benchmark for comparison with theoretical calculations. The excellent correspondence between experimental data and theoretical predictions establishes a robust foundation for investigating structural changes of transition metal NCs of interest to a broad range of applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Simulations of stellar collapses to black holes: Influence of hyperons

Stellar core collapse to a black hole is an event where extremely high temperatures and densities are reached. It is then expected that additional particles to nucleons and electrons appear, as hyperons. We present numerical simulations of the collapse of massive stars to black holes, with an equation of state based on the Lattimer-Swesty one, but allowing for the presence of Λ hyperons. A feature of these equations of state is that its cold and beta-equilibrium version allows for neutrons stars with almost two solar masses, marginally compatible with recent observations. Spherically symmetric simulations, under some conditions, may show the effect of a phase transition to hyperonic matter before the appearance of the black hole. We show axisymmetric simulations, too, where this phase transition would be smoothed, but where gravitational waves show clear imprint of the presence of hyperons.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗