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At least 55 records · Page 3

Close binary stars in globular clusters

Although close binary stars are thought theoretically to play a major role in globular cluster dynamics, virtually no non-degenerate close binaries are known in clusters. We review the status of observations in this area, and report on two new programs which are finally yielding candidate systems suitable for further study. One of the objects, a close eclipsing system in omega Cen, is also a big straggler, thus finally proving firm evidence that globular cluster blue stragglers really are binary stars.

Margon, Bruce

A Multiwavelength Dynamical State Analysis of ACT-CLJ0019.6+0336

In our study, we show a multiwavelength view of ACT-CL J0019.6+0336 (which hosts aradio halo), to investigate the cluster dynamics, morphology, and ICM. We use a combination ofXMM-Newton images, Dark Energy Survey (DES) imaging and photometry, SDSS spectroscopicinformation, and 1.16 GHz MeerKAT data to study the cluster properties. Various X-ray and opticalmorphology parameters are calculated to investigate the level of disturbance. We find disturbancesin two X-ray parameters and the optical density map shows elongated and axisymmetric structureswith the main cluster component southeast of the cluster centre and another component northwest ofthe cluster centre. We also find a BCG offset of∼950 km/s from the mean velocity of the cluster, anda discrepancy between the SZ mass, X-ray mass, and dynamical mass (MX,500andMSZ,500lies>3σaway fromMdyn,500), showing that J0019 is a merging cluster and probably in a post-merging phase.

Denisha S Pillay

Heterogeneous Cluster Energetics and Nonlinear Thermodynamic Response in Supercritical Fluids

Microstructural heterogeneities arising from molecular clusters directly affect the nonlinear thermodynamic properties of supercritical fluids. We present a physical model to elucidate the relation between energy exchange and heterogeneous cluster dynamics during the transition from liquidlike to gaslike conditions. By analyzing molecular-dynamics data and employing physical principles, the model considers contributions from three key processes, namely, changing cluster density, cluster separation, and transfer of molecules between clusters. We show that the proposed model is consistent with the energetics at subcritical conditions and can be used to explain the nonlinear behavior of thermodynamic response functions, including the peak in the isobaric heat capacity.

42 ENGINEERING

Cluster evolution as a probe of primordial density fluctuations

Although COBE's detection of large angle microwave background anisotropies fixes the amplitude of density fluctuations on length scales k exp -1 approximately = (300-6000) h(exp -1)Mpc, what is crucial for the level of large scale clustering is the amplitude of density fluctuations on scales (5-50) h(exp -1)Mpc. The level of dynamical clustering is usually parameterized by the size of the mass fluctuations in 8 h exp -1 Mpc spheres, sigma sub 8. For the cold dark matter model, COBE gives sigma sub 8 approximately = 1, while models with extra large scale power give sigma sub 8 approximately = 1/2. The most massive clusters of galaxies (greater than or approximately = 10 exp 15 solar mass) form from rare 'peak patches' found in the initial mass density distribution. Their abundance as a function of redshift is a sensitive probe of the wave number band k(exp -1) approx. (3-8) h(exp -1)Mpc, hence of sigma sub 8, and so cluster evolution can discriminate among models allowed by the COBE results. We use our Hierarchical Peaks Method, which accurately reproduces the results of P3M N-body simulations, to calculate the evolution of cluster x-ray flux counts, luminosity, and temperature functions as a function of sigma sub 8 for CDM models and those with more large scale power. We find that the EMSS and Edge et al. cluster samples support sigma sub 8 in the range from approx. 0.6-0.9, and that models with more large scale power (and hence flatter fluctuation spectra in the cluster regime) fit the x-ray bright end better.

Bond, J. Richard

A kinetic model for simulating non-equilibrium mass transport in oxides applied to hematite growth under irradiation

We propose an approach to simulating the dynamic evolution and transport of charged point defects within and through the oxide scales that form during corrosion. The method follows the cluster dynamics formalism widely adopted for radiation damage in solids, which can apply in both quasi-static and far from equilibrium conditions, such as in radiation environments. By treating each charged defect as a cluster of an atomic defect and associated unit charges, the proposed model flexibly allows charge state transitions and shifts in the Fermi level by absorption and emission of charge carriers from point defects in a reaction network with rates constrained by local equilibrium. Applying this model to hematite predicts changes in self-diffusion and oxidation kinetics in irradiation environments, surprisingly showing reduced oxidation rates in many conditions, despite enhanced self-diffusion. In conclusion, the origin of this effect lies in a change in Fermi level induced by excess vacancies formed under irradiation, which in turn suppresses the transport of cation interstitials which facilitate hematite growth.

36 MATERIALS SCIENCE

The soft X-ray background and galaxy clusters

We show that the background flux observed in X-rays around 1 keV sets a tight upper limit to the evolution of X-ray-emitting clusters of galaxies, once the contribution of the sources now resolved is subtracted. Specifically, if the clustering proceeds up a scale-invariant hierarchy in a critical universe, the intracluster gas content must increase faster than the dynamical mass. We model such evolution in terms of infall of the intergalactic medium into the hierarchically growing potential wells, limited by the intergalactic temperature. Thus the soft X-ray background provides constraints to the dynamical clustering and to the history of the intergalactic medium, which extend those being provided by the z-resolved luminosity functions in X-rays and complement those expected from measuring the Comptonization parameter in the microwave and far-IR bands.

Burg, R.

Galaxies as dynamical probes of cluster structure

The effects of galaxy-cluster tidal forces on the dynamical evolution of member galaxies are investigated by means of numerical simulations. The kinds of normal events in clusters that can have significant immediate or long-term effects on galaxies are reviewed; the principal cluster properties are discussed; and the simulation results are briefly characterized, summarizing the report of Miller (1986). The degree of damage to a galaxy is found to depend strongly on the distance at which it orbits the cluster center and on the 'hardness' of the cluster potential. It is suggested that observations of the internal structure of cluster galaxies can be used to explore the cluster gravitational potential near the center and help locate and identify the nonluminous mass.

Miller, R. H.

Coupled cluster and dislocation dynamics modeling of microstructure evolution in irradiated materials

We develop here a coupled cluster and dislocation dynamics framework to study the microstructure evolution of irradiated materials. The framework not only accounts for the three dimensional diffusion of radiation-generated clusters, but also their interaction with dislocation networks and the resultant climb motion of discrete dislocations within finite crystals. The framework is solved with a superposition solution scheme, and is applied to investigate the evolution of the irradiation-induced dislocation loops in zirconium (Zr), considering the effects of various bias factors including the diffusion anisotropy difference (DAD) of interstitials and interstitial clusters, the dislocation bias of defects to discrete dislocation segments, and the production bias of defects from the radiation cascade. We find that the DAD is the most critical factor influencing the kinetics of the loop evolution in Zr, while the recombination/interaction of mobile defects can induce a strong spatial dependence of the loop evolution together with the DAD. Here, the method is also adopted to study the evolution of interstitial $\langle$a$\rangle$ and vacancy $\langle$c$\rangle$ dislocation loop ensembles consistent with the microstructure observed during irradiation-induced growth of Zr. Our findings not only reveal the spatial dependence of the size and ellipticity of the dislocation loops, but also suggest a limit on the anisotropy factor of interstitials to reproduce the co-growth of $\langle$a$\rangle$ and $\langle$c$\rangle$ loops in zirconium, in good agreement with experimental observations and other simulation results.

Bias factors

Galaxy Cluster Shapes and Systematic Errors in the Hubble Constant as Determined by the Sunyaev-Zel'dovich Effect

Imaging of the Sunyaev-Zei'dovich (S-Z) effect in galaxy clusters combined with the cluster plasma x-ray diagnostics can measure the cosmic distance scale to high accuracy. However, projecting the inverse-Compton scattering and x-ray emission along the cluster line-of-sight will introduce systematic errors in the Hubble constant, H$-O$, because the true shape of the cluster is not known. This effect remains present for clusters that are otherwise chosen to avoid complications for the S-Z and x-ray analysis, such as plasma temperature variations, cluster substructure, or cluster dynamical evolution. In this paper we present a study of the systematic errors in the value of H$-0$, as determined by the x-ray and S-Z properties of a theoretical sample of triaxial isothermal 'beta-model' clusters, caused by projection effects and observer orientation relative to the model clusters' principal axes. The model clusters are not generated as ellipsoids of rotation, but have three independent 'core radii', as well as a random orientation to the plane of the sky.

Sulkanen, Martin E.

Typical medium cluster approach for multibranch phonon localization

The phenomenon of Anderson localization in various disordered media has sustained significant interest over many decades. Specifically, the Anderson localization of phonons has been viewed as a potential mechanism for creating fascinating thermal transport properties in materials. However, despite extensive work, the influence of the vector nature of phonons on the Anderson localization transition has not been well explored. Here, to achieve such an understanding, we extend a recently developed phonon dynamical cluster approximation (DCA) and its typical medium variant (TMDCA) to investigate spectra and localization of multibranch phonons in the presence of pure mass disorder. We validate the new formalism against several limiting cases and exact diagonalization results. A comparison of results for the single-branch versus multibranch case shows that the vector nature of the phonons does not significantly affect the Anderson transition of phonons. The developed multibranch TMDCA formalism can be employed for studying phonon localization in real materials.

Mondal, Wasim Raja [Middle Tennessee State Univ.,

Synergistic Density Functional Theory and Molecular Dynamics Approach to Elucidate PNIPAM–Water Interaction Mechanisms

This study employs Density Functional Theory (DFT) and Molecular Dynamics (MD) simulations to investigate interactions between water molecules and Poly(N-isopropylacrylamide) (PNIPAM). DFT reveals preferential water binding sites, with enhanced binding energy observed in the linker zone. Quantum Theory of Atoms in Molecules (QTAIM) and electron localization function (ELF) analyses highlight the roles of hydrogen bonding and steric hindrance. MD simulations unveil temperature-dependent hydration dynamics, with structural transitions marked by changes in the radius of gyration (Rg) and the radial distribution function (RDF), aligning with DFT findings. Our work goes beyond prior studies by combining a DFT, QTAIM and MD simulations approach across different PNIPAM monomer-to-30mer structures. It introduces a systematic quantification of pseudo-saturation thresholds and explores water clustering dynamics with structural specificity, which have not been previously reported in the literature. These novel insights establish a more complete molecular-level picture of PNIPAM hydration behavior and temperature responsiveness, emphasizing the importance of amide hydrogen and carbonyl oxygen sites in hydrogen bonding, which weakens above the lower critical solution temperature (LCST), resulting in increased hydrophobicity and paving the way for understanding water sorption mechanisms, offering guidance for future applications such as dehumidification and atmospheric water harvesting.

08 HYDROGEN

Dynamics of cD clusters of galaxies. I - Redshift data for seven clusters

We present the initial results of a spectroscopic study of a sample of cD galaxy clusters. The goal of this program is to study the dynamics of the clusters, with emphasis on determining the nature and frequency of peculiar velocity cD galaxies. In this paper we present redshifts for 611 galaxies in the fields of the rich Abell clusters A193, A399, A401, A1795, A1809, A2063, and A2124. We discuss our data reduction techniques, and compare our derived velocities with previously published values. We find a frequency of emission line galaxies of about 6 percent in clusters, a factor of 2-3 less than the field.

Hill, John M.

Investigating the crust of neutron stars with neural-network quantum states

An accurate description of low-density nuclear matter is crucial for explaining the physics of neutron star crusts. In the density range between approximately 0.01 fm −3 and 0.1 fm −3 , matter transitions from neutron-rich nuclei to various higher-density pasta shapes, before ultimately reaching a uniform liquid. In this work, we introduce a variational Monte Carlo method based on a neural Pfaffian-Jastrow quantum state, which allows us to model the transition from the liquid phase to neutron-rich nuclei microscopically. At low densities, nuclear clusters dynamically emerge from the microscopic interactions among protons and neutrons, which we model based on pionless effective field theory. Our variational Monte Carlo approach represents a significant improvement over the state-of-the-art auxiliary-field diffusion Monte Carlo method, which is severely hindered by the fermion-sign problem in this low-density regime and cannot capture the onset of clusters. In addition to computing the energy per particle of symmetric nuclear matter and pure neutron matter, we analyze an intermediate isospin-asymmetry configuration to elucidate the formation of nuclear clusters. We also provide evidence that the presence of such nuclear clusters influences the amount of protons in the crust compared to protons in beta-equilibrated, neutrino-transparent matter.

Nuclear astrophysics

What we learn from eclipsing binaries in the ultraviolet

Recent results on stars and stellar physics from IUE (International Ultraviolet Explorer) observations of eclipsing binaries are discussed. Several case studies are presented, including V 444 Cyg, Aur stars, V 471 Tau and AR Lac. Topics include stellar winds and mass loss, stellar atmospheres, stellar dynamos, and surface activity. Studies of binary star dynamics and evolution are discussed. The progress made with IUE in understanding the complex dynamical and evolutionary processes taking place in W UMa-type binaries and Algol systems is highlighted. The initial results of intensive studies of the W UMa star VW Cep and three representative Algol-type binaries (in different stages of evolution) focused on gas flows and accretion, are included. The future prospects of eclipsing binary research are explored. Remaining problems are surveyed and the next challenges are presented. The roles that eclipsing binaries could play in studies of stellar evolution, cluster dynamics, galactic structure, mass luminosity relations for extra galactic systems, cosmology, and even possible detection of extra solar system planets using eclipsing binaries are discussed.

Guinan, Edward F.

Radiation damage effects in beryllium for next generation neutrino beam targetry (Final Technical Report)

Current and future high-power accelerators put severe requirements on materials used for target and beam windows and target facilities have been recognized as a critical challenge in development of future particle accelerators. In accelerators, window and target materials are exposed to extreme conditions, which include bombardment with very high energy protons (1- 100 GeV) and thermomechanical shock waves. Radiation can cause direct damage in the material, and it leads to production of transmutation products (especially helium), both phenomena having a potential adverse effect on the stability and durability of the target/window material. At high enough temperatures, He can aggregate to form gas bubbles, which in turn cause significant dimensional changes (swelling), enable easy crack propagation, and eventually cause failure by fracture. On the other hand, if the temperature is too low, radiation damage accumulates in the form of internal defects (e.g., dislocations), leading to hardening and a decreased ductility of the material. In this project, we will focus on beryllium since it is considered to be one of the candidate materials for beam windows and targets in the next-generation proton accelerators, e.g., the Long Baseline Neutrino Facility (LBNF). Radiation effects in Be have been studied in the context of nuclear fusion reactor applications. However, key differences exist between reactor and accelerator conditions, including neutron vs. proton irradiation, continuous vs. pulsed beam flux, much higher energies of bombarding particles in accelerators, and higher operating temperatures for typical reactors. For example, the impact of beam pulsing on the radiation damage and the He bubble kinetics is largely unknown. While results obtained on Be from fusion research might not be directly transferrable to understanding target materials, there is an opportunity to bring state-of-the-art tools from materials research in nuclear reactors to aid design of target and beam window materials in high-power accelerators. To this end, the overarching goal of this project are to develop an experimentally-validated computational framework capable of predicting radiation damage evolution in beryllium relevant to beam window and target conditions, focusing on He bubble formation and growth as a function of irradiation temperature. Our model will be based on the cluster dynamics formalism, where size distribution of defects and He bubbles is simulated as a function of time, temperature, and radiation dose. Parameters for the model will be taken from published experiments and from high-fidelity atomistic simulations proposed in this project. In addition, we will carry out a series of targeted ex-situ and in-situ dual-beam experiments using low-energy protons to provide critical data for validation of the model on the effects of radiation on He clustering, He bubble distribution, and dislocation loop density/size in proton irradiated Be.

36 MATERIALS SCIENCE

Control of solvent adsorption in porous liquids through solvent-solvent interactions

Type 3 Porous Liquids (PLs) are a new class of materials that offer transformative potential for gas capture and utilization. These PLs are comprised of a bulky solvent with a suspended empty nanoporous material that enables selective and high-capacity capture from dilute and complex gas steams. The relationship between the nanoporous material, the structure of the solvent molecules, and the time dependence of solvent adsorption into the nanoporous material governs long term adsorption properties. Herein, molecular dynamics (MD) calculations evaluated the solvent dynamics of nine neat solvents with a broad range of chemical identities and experimental density measurements probed the time-dependent adsorption of these solvents into the ZIF-8 metal-organic frameworks (MOFs) to form PL dispersions over three weeks. Two of the nine dispersion, using glyceryl triacetate and 2’-hydroxyacetopheneone as solvents, presented sufficiently low solvent infiltration—characterized by solvent adsorption less than 40% of the ZIF-8 pore volume—to be viable as PLs. The experimental solvent adsorption data for ZIF-8 dispersed in the four aromatic solvents (acetophenone, methylbenzoate, 2-isopropylphenol, and 2’-hydroxyacetophenone) was fit to a kinetic model to quantify rate of solvent adsorption into ZIF-8. The rates of adsorption of these four similar-sized solvents demonstrated that solvent adsorption is slowed and limited by solvent clustering dynamics that are, in turn, driven by intermolecular hydrogen bonding. Ultimately, experimental solvent sorption measurements indicated that glyceryl triacetate and 2’-hydroxyacetophenone with ZIF-8 formed PLs with the most stable porosity and the greatest potential for gas capture. In conclusion, the combined experimental-computational materials exploration framework used here reveals a novel relationship between molecular scale solvent dynamics and macroscale solvent adsorption kinetics critical for the discovery and rapid evaluation of Type 3 PL compositions.

Hydrogen bonding

First-principles investigation of cerium and neodymium diffusion in BCC chromium and vanadium via vacancy-mediated transport

Lanthanide transport plays a crucial role in the performance and longevity of metallic nuclear fuels. This study examines the diffusion behavior of Ce and Nd—two major fission products—in body-centered cubic (BCC) Cr and V, which are potential liner or coating materials for mitigating fuel-cladding chemical interactions (FCCI). Using density functional theory (DFT) calculations and self-consistent mean-field (SCMF) analysis, the vacancy-mediated diffusion coefficients are evaluated. Our findings reveal that Ce and Nd act as oversized solutes and are strongly bound to vacancies in BCC Cr and V, with diffusivities in Cr significantly lower than in V and in hexagonal closed-packed (HCP) Zr, as investigated in our previous work. The activation energies for Ce and Nd diffusion are 3.39 and 3.32 eV, respectively, in BCC Cr, and 2.56 and 2.33 eV, respectively, in BCC V. Analysis of vacancy drag and partial diffusion coefficient ratios indicates a strong tendency for lanthanide enrichment at vacancy sinks in BCC Cr, and to a lesser extent in BCC V, with this effect persisting up to the melting point in Cr and remaining substantial for Nd in V at high temperatures. Under irradiation, the increase in vacancy concentration is expected to enhance lanthanide transport, potentially accelerating interactions at liner-cladding interfaces. Although BCC Cr exhibits relatively low lanthanide diffusivities under equilibrium conditions, the expected segregation tendencies under irradiation suggest that Zr liners may be a more favorable option. Further investigations using rate theory, cluster dynamics, and phase-field modeling are required to quantitatively assess the performance of these materials in reactor environments.

36 - MATERIALS SCIENCE

Interlayer pairing in bilayer nickelates

The discovery of T c ~ 80 K superconductivity in pressurized La 3 Ni 2 O 7 has launched a new platform to study high-temperature superconductivity. Using non-perturbative dynamic cluster approximation quantum Monte Carlo calculations, we characterize the magnetic and superconducting pairing behavior of a realistic bilayer two-orbital Hubbard-Hund model of this system that describes the relevant Ni e g states with physically relevant interaction strengths. We find a leading s ± superconducting instability in this model at a temperature T ~ 100 K close to the experimentally observed T c . Analyzing the orbital and spatial structure of the effective pairing interaction giving rise to this state reveals that the interaction predominantly acts between local interlayer pairs of the $d_{3z^2-r^2}$ orbital. By correlating the strength of the interaction with that of the magnetic spin fluctuations we show that it is driven by strong interlayer spin-fluctuations arising from the $d_{3z^2-r^2}$ orbital. These results provide first-time non-perturbative evidence supporting the picture that a simple single-orbital bilayer Hubbard model for the Ni $d_{3z^2-r^2}$ orbital provides an excellent low-energy effective description of the superconducting behavior of La 3 Ni 2 O 7 .

Maier, Thomas A. [Oak Ridge National Laboratory (O