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At least 1,315 records · Page 73
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Weighing stars: The identification of an evolved blue straggler star in the globular cluster 47 Tucanae

Globular clusters are known to host peculiar objects named blue straggler stars (BSSs), significantly heavier than the normal stellar population. While these stars can be easily identified during their core hydrogen-burning phase, they are photometrically indistinguishable from their low-mass sisters in advanced stages of the subsequent evolution. A clear-cut identification of these objects would require the direct measurement of the stellar mass. We used the detailed comparison between chemical abundances derived from neutral and from ionized spectral lines as a powerful stellar “weighing device” to measure stellar mass and to identify an evolved BSS in 47 Tucanae. In particular, high-resolution spectra of three bright stars, located slightly above the level of the “canonical” horizontal branch (HB) sequence in the color–magnitude diagram of 47 Tucanae, have been obtained with the UVES spectrograph. The measurements of iron and titanium abundances performed separately from neutral and ionized lines reveal that two targets have stellar parameters fully consistent with those expected for low-mass post-HB objects, while for the other target the elemental ionization balance is obtained only by assuming a mass of ∼1.4M{sub ⊙}, which is significantly larger than the main sequence turn-off mass of the cluster (∼0.85M{sub ⊙}). The comparison with theoretical stellar tracks suggests that this is a BSS descendant possibly experiencing its core helium-burning phase. The large applicability of the proposed method to most of the globular clusters in our Galaxy opens the possibility to initiate systematic searches for evolved BSSs, thus giving access to still unexplored phases of their evolution.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Unveiling the internal structure of the Hercules supercluster

ABSTRACT We have investigated the structure of the Hercules supercluster (SCL160) based on data originally extracted from the Sloan Digital Sky Survey (SDSS-DR7). We have traced the mass distribution in the field through the numerical density, weighted by the r′ luminosity of the galaxies, and classified objects based on their spatial position and redshift. This has allowed us to address not only the kinematics of the supercluster as a whole, but also the internal kinematics of each cluster, which had not been explored further before. We have confirmed that the Hercules supercluster is composed of the galaxy clusters A2147, A2151, and A2152. A2151 consists of five subclusters, A2147 two, and A2152 at least two. They form the heart of the Hercules supercluster. We also have found two other gravitationally bound clusters, therefore increasing the known members of the supercluster. We have estimated a total mass of 2.1 ± 0.2 × 1015 M⊙ for the Hercules supercluster. To determine the dynamical masses in this work, we have resorted to the M200−σ scaling relation and the caustic technique. Comparing both methods with simulated data of bimodal merging clusters, we found that the caustic, as well as the σ-based masses, is biased through the merger age, showing a boost just after pericentric passage. This is not in line with the principle of the caustic method, which affirms it does not depend on the cluster dynamical state.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Description of reaction and vibrational energetics of CO 2 –NH 3 interaction using quantum computing algorithms

CO 2 capture is critical to solving global warming. Amine-based solvents are extensively used to chemically absorb CO 2 . Thus, it is crucial to study the chemical absorption of CO 2 by amine-based solvents to better understand and optimize CO 2 capture processes. Here, we use quantum computing algorithms to quantify molecular vibrational energies and reaction pathways between CO 2 and a simplified amine-based solvent model—NH 3 . Molecular vibrational properties are important to understanding kinetics of reactions. However, the molecule size correlates with the strength of anharmonicity effect on vibrational properties, which can be challenging to address using classical computing. Quantum computing can help enhance molecular vibrational calculations by including anharmonicity. We implement a variational quantum eigensolver (VQE) algorithm in a quantum simulator to calculate ground state vibrational energies of reactants and products of the CO 2 and NH 3 reaction. The VQE calculations yield ground vibrational energies of CO 2 and NH 3 with similar accuracy to classical computing. In the presence of hardware noise, Compact Heuristic for Chemistry (CHC) ansatz with shallower circuit depth performs better than Unitary Vibrational Coupled Cluster. The “Zero Noise Extrapolation” error-mitigation approach in combination with CHC ansatz improves the vibrational calculation accuracy. Excited vibrational states are accessed with quantum equation of motion method for CO 2 and NH 3 . Using quantum Hartree–Fock (HF) embedding algorithm to calculate electronic energies, the corresponding reaction profile compares favorably with Coupled Cluster Singles and Doubles while being more accurate than HF. Our research showcases quantum computing applications in the study of CO 2 capture reactions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS2019

Discovery of Activities via Statistical Clustering of Fixation Patterns

Human behavior often consists of a series of distinct activities, each characterized by a unique signature of visual behavior. This is true even in a restricted domain, such as piloting an aircraft, where patterns of visual signatures might represent activities like communicating, navigating, and monitoring. We propose a novel analysis method for gaze-tracking data, to perform blind discovery of these activities based on their behavioral signatures. The method is in some respects similar to recurrence analysis, but here we compare not individual fixations, but groups of fixations aggregated over a fixed time interval. The duration of this interval is a parameter that we will refer to as τ. We assume that the environment has been divided into a set of N different areas-of-interest (AOIs). For a given interval of time of duration τ, we compute the proportion of time spent fixating each AOI, resulting in an N-dimensional vector. These proportions can be converted to counts by multiplying by τ divided by the average fixation duration (another parameter that we fix at 280 milliseconds). We compare different intervals by computing the chi-square statistic. The p-value associated with the statistic is the likelihood of observing the data under the hypothesis that the data in the two intervals were generated by a single process with a single set of probabilities governing the fixation of each AOI. We have investigated the method using a set of 10 synthetic "activities," that sample 4 AOIs. Four of these activities visit 3 of the 4 AOIs, with equal probability; as there are four different ways to leave-one- out, there are four such activities. Similarly, there are six different activities that leave-two-out. Sequences of simulated behavior were generated by running each activity for 40 seconds, in sequence, for a total of 6.7 minutes. The figure to the right shows the matrix of chi-square statistics, using a value of 2.8 seconds for τ, corresponding to 10 fixations. Low values (dark) indicate poor evidence for activity differences, while high values (bright) indicate strong evidence. The dark squares along the main diagonal each correspond to the forty second intervals in which the activity was held constant; the 4x4 block at the lower left corresponds to the four leave-one-out activities, while the 6x6 block in the upper right corresponds to the leave-two-out activities. (The anti-diagonal pattern of white squares indicates those activity pairs that share no AOIs.) The chi-square values can be binarized by choosing a particular significance level; we are interested in grouping bins that represent the same activity, effectively accepting the null hypothesis. Therefore, we may adopt a relatively lax criterion; for example, choosing a p-value of 0.2 means that two behaviors that have only a 1-in-5 chance of being produced by a single activity might nevertheless be clustered together. We have explored several methods to perform clustering on the data and solving for the activity probabilities. Greedy methods begin by selecting the time bin that is similar to the most (or least) other bins, and then forming a cluster from it and all other non-discriminable bins. These methods show mediocre performance, as they do not take into account temporal contiguity. Preliminary results indicate that methods that "grow" clusters in time from seed points perform better.

activity analysis↗
DOE OSTI2013

Static Electric Dipole Polarizabilities of Tri- and Tetravalent U, Np, and Pu Ions

High-quality static electric dipole polarizabilities have been determined for the ground states of the hard-sphere cations of U, Np, and Pu in the III and IV oxidation states. The polarizabilities have been calculated using the numerical finite field technique in a four-component relativistic framework. Methods including Fock-space coupled cluster (FSCC) and Kramers-restricted configuration interaction (KRCI) have been performed in order to account for electron correlation effects. Comparisons between polarizabilities calculated using Dirac-Hartree-Fock (DHF), FSCC, and KRCI methods have been made using both triple- and quadruple-ζ basis sets for U⁴⁺. In addition to the ground state, this study also reports the polarizability data for the first two excited states of U 3+/4+ , Np 3+/4+ , and Pu 3+/4+ ions at different levels of theory. The values reported in this work are the most accurate to date calculations for the dipole polarizabilities of the hard-sphere tri- and tetravalent actinide ions and may serve as reference values, aiding in the calculation of various electronic and response properties (for example, intermolecular forces, optical properties, etc.) relevant to the nuclear fuel cycle and material science applications.

Environmental Molecular Sciences Laboratory↗
DOE OSTI2014

Accurate prediction of diradical chemistry from a single-reference density-matrix method: Model application to the bicyclobutane to gauche-1,3-butadiene isomerization

Multireference correlation in diradical molecules can be captured by a single-reference 2-electron reduced-density-matrix (2-RDM) calculation with only single and double excitations in the 2-RDM parametrization. The 2-RDM parametrization is determined by N-representability conditions that are non-perturbative in their treatment of the electron correlation. Conventional single-reference wave function methods cannot describe the entanglement within diradical molecules without employing triple- and potentially even higher-order excitations of the mean-field determinant. In the isomerization of bicyclobutane to gauche-1,3-butadiene the parametric 2-RDM (p2-RDM) method predicts that the diradical disrotatory transition state is 58.9 kcal/mol above bicyclobutane. This barrier is in agreement with previous multireference calculations as well as recent Monte Carlo and higher-order coupled cluster calculations. The p2-RDM method predicts the Nth natural-orbital occupation number of the transition state to be 0.635, revealing its diradical character. The optimized geometry from the p2-RDM method differs in important details from the complete-active-space self-consistent-field geometry used in many previous studies including the Monte Carlo calculation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Comparing simulations of AGN feedback

We perform adaptive mesh refinement (AMR) and smoothed particle hydrodynamics (SPH) cosmological zoom simulations of a region around a forming galaxy cluster, comparing the ability of the methods to handle successively more complex baryonic physics. In the simplest, non-radiative case, the two methods are in good agreement with each other, but the SPH simulations generate central cores with slightly lower entropies and virial shocks at slightly larger radii, consistent with what has been seen in previous studies. The inclusion of radiative cooling, star formation, and stellar feedback leads to much larger differences between the two methods. Most dramatically, at z=5, rapid cooling in the AMR case moves the accretion shock to well within the virial radius, while this shock remains near the virial radius in the SPH case, due to excess heating, coupled with poorer capturing of the shock width. On the other hand, the addition of feedback from active galactic nuclei (AGNs) to the simulations results in much better agreement between the methods. For our AGN model, both simulations display halo gas entropies of 100 keV cm{sup 2}, similar decrements in the star formation rate, and a drop in the halo baryon content of roughly 30%. This is consistent with the AGN growth being self-regulated, regardless of the numerical method. However, the simulations with AGN feedback continue to differ in aspects that are not self-regulated, such that in SPH a larger volume of gas is impacted by feedback, and the cluster still has a lower entropy central core.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1990

Quantitative characterization of spatial distribution of particles in materials: Application to materials processing

Most engineering materials contain second phase particles or fibers which serve to reinforce the matrix phase. The effect of reinforcements on material properties is usually analyzed in terms of the average volume fraction and spacing of reinforcements, quantities which are global microstructural characteristics. However, material properties can also depend on local microstructural characteristics; for example, on how uniformly the reinforcing phase is distributed in the material. The analysis method will then be applied to a materials processing problem to discover how processing parameters can be selected to maximize redistribution of the reinforcing phase during processing. Several mathematical analysis methods could be adapted to the problem of characterizing the distribution of particles in materials. A tessellation-based method was selected. In the first phase of the investigation, a software package was written to automate the analysis. Typical results are shown. The analysis technique allows the degree to which particles are clustered together, the size and spacing of particle clusters, and the particle density in clusters to be found. The analysis methods were applied to computer-generated distributions and to a few real particle-containing materials. Methods for analyzing a nonuniform particle distribution in a material can be applied to two broad classes of materials science problems: understanding how the resulting particle distribution affects properties. The analysis method described is applied to a materials processing problem: how to select extrusion conditions to maximize the redistribution of reinforcing particles that are initially nonuniformly distributed. In addition, the tessellation-based method to analyze star distributions in spiral galaxies was adapted, illustrating the diverse types of problems to which the analysis method can be applied.

Parse, J. B.↗
DOE OSTI2015

Machine learning etudes in astrophysics: selection functions for mock cluster catalogs

Making mock simulated catalogs is an important component of astrophysical data analysis. Selection criteria for observed astronomical objects are often too complicated to be derived from first principles. However the existence of an observed group of objects is a well-suited problem for machine learning classification. In this paper we use one-class classifiers to learn the properties of an observed catalog of clusters of galaxies from ROSAT and to pick clusters from mock simulations that resemble the observed ROSAT catalog. We show how this method can be used to study the cross-correlations of thermal Sunya'ev-Zeldovich signals with number density maps of X-ray selected cluster catalogs. The method reduces the bias due to hand-tuning the selection function and is readily scalable to large catalogs with a high-dimensional space of astrophysical features.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Conformational sampling enhancement of replica exchange molecular dynamics simulations using swarm particle intelligence

In this paper, we present a new method based on swarm particle social intelligence for use in replica exchange molecular dynamics simulations. In this method, the replicas (representing the different system configurations) are allowed communicating with each other through the individual and social knowledge, in additional to considering them as a collection of real particles interacting through the Newtonian forces. The new method is based on the modification of the equations of motion in such way that the replicas are driven towards the global energy minimum. The method was tested for the Lennard-Jones clusters of N = 4, 5, and 6 atoms. Our results showed that the new method is more efficient than the conventional replica exchange method under the same practical conditions. In particular, the new method performed better on optimizing the distribution of the replicas among the thermostats with time and, in addition, ergodic convergence is observed to be faster. We also introduce a weighted histogram analysis method allowing analyzing the data from simulations by combining data from all of the replicas and rigorously removing the inserted bias.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Self-interaction error overbinds water clusters but cancels in structural energy differences

Here, we gauge the importance of self-interaction errors in density functional approximations (DFAs) for the case of water clusters. To this end, we used the Fermi–Löwdin orbital self-interaction correction method (FLOSIC) to calculate the binding energy of clusters of up to eight water molecules. Three representative DFAs of the local, generalized gradient, and metageneralized gradient families [i.e., local density approximation (LDA), Perdew–Burke–Ernzerhof (PBE), and strongly constrained and appropriately normed (SCAN)] were used. We find that the overbinding of the water clusters in these approximations is not a density-driven error. We show that, while removing self-interaction error does not alter the energetic ordering of the different water isomers with respect to the uncorrected DFAs, the resulting binding energies are corrected toward accurate reference values from higher-level calculations. In particular, self-interaction–corrected SCAN not only retains the correct energetic ordering for water hexamers but also reduces the mean error in the hexamer binding energies to less than 14 meV/ H 2 O from about 42 meV/ H 2 O for SCAN. By decomposing the total binding energy into many-body components, we find that large errors in the two-body interaction in SCAN are significantly reduced by self-interaction corrections. Higher-order many-body errors are small in both SCAN and self-interaction–corrected SCAN. These findings suggest that orbital-by-orbital removal of self-interaction combined with a proper DFA can lead to improved descriptions of water complexes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Reducing noise in cosmological N-body simulations with neutrinos

In this study, we present a new method for generating initial conditions for numerical cosmological simulations in which massive neutrinos are treated as an extra set of N-body (collisionless) particles. It allows us to accurately follow the density field for both Cold Dark Matter (CDM) and neutrinos at both high and low redshifts. At high redshifts, the new method is able to reduce the shot noise in the neutrino power spectrum by a factor of more than 107 compared to previous methods, where the power spectrum was dominated by shot noise at all scales. We find that our new approach also helps to reduce the noise on the total matter power spectrum on large scales, whereas on small scales the results agree with previous simulations. Our new method also allows for a systematic study of clustering of the low velocity tail of the distribution function of neutrinos. Lastly, this method also allows for the study of the evolution of the overall velocity distribution as a function of the environment determined by the CDM field.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Variational quantum eigensolver for approximate diagonalization of downfolded Hamiltonians using generalized unitary coupled cluster ansatz

In this paper we discuss the utilization of Variational Quantum Solver (VQE) and recently introduced Generalized Unitary Coupled Cluster (GUCC) formalism for the diagonalization of downfolded/effective Hamiltonians in active spaces. In addition to effective Hamiltonians defined by the downfolding of a subset of virtual orbitals we also consider their form defined by freezing core orbitals, which enables us to deal with larger systems. Furthermore, we also consider various solvers to identify solutions of the GUCC equations. We use N 2 , H 2 O, and C 2 H 4 , and benchmark systems to illustrate the performance of the combined framework.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Asteroseismic study on cluster distance moduli for red giant branch stars in NGC 6791 and NGC 6819

Stellar distance is an important basic parameter in stellar astrophysics. Stars in a cluster are thought to be formed coevally from the same interstellar cloud of gas and dust; therefore, they are expected to have common properties. These common properties strengthen our ability to constrain theoretical models and/or to determine fundamental parameters, such as stellar mass, metal fraction, and distance, when tested against an ensemble of cluster stars. Here we derive a new relation based on solar-like oscillations, photometric observations, and the theory of stellar structure and evolution of red giant branch stars to determine cluster distance moduli through the global oscillation parameters Δν and ν{sub max} and photometric data V. The values of Δν and ν{sub max} are derived from Kepler observations. At the same time, it is used to interpret the trends between V and Δν. From the analyses of this newly derived relation and observational data of NGC 6791 and NGC 6819, we devise a method in which all stars in a cluster are regarded as one entity to determine the cluster distance modulus. This approach fully reflects the characteristic of member stars in a cluster as a natural sample. From this method we derive true distance moduli of 13.09 ± 0.10 mag for NGC 6791 and 11.88 ± 0.14 mag for NGC 6819. Additionally, we find that the distance modulus only slightly depends on the metallicity [Fe/H] in the new relation. A change of 0.1 dex in [Fe/H] will lead to a change of 0.06 mag in the distance modulus.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Preliminary Evidence of Gas-Phase Water Splitting on Holmium Nitrogen Oxide Clusters

Preliminary Evidence of Gas-Phase Water Splitting on Holmium Nitrogen Oxide Clusters Christopher A. Zarzana1, Makayla R. Baxter , Introduction: Molecular hydrogen is a potential energy carrier that could be used to help implement a clean energy economy if it is generated from splitting of water. Improvements in the efficiencies of water-splitting electrolyzers relies on development of novel materials with enhanced performance. However, research in this area is slowed due to underdeveloped understanding of the mechanisms of device performance due to challenges interrogating the fundamental chemical reactions at play in bulk materials. Studies of the intrinsic reactivity of clusters that are representative of the reactive sites of these materials can increase understanding of the fundamental reaction mechanisms involved in hydrogen production, allowing for more efficient development of new water-splitting materials. Methods: Holmium tetranitrato ([Ho(NO3)4]-) clusters were generated in gas-phase using the electrospray ionization source of a Bruker (Billerica, MA, USA) micrOTOF-Q II quadrupole time-of-flight mass spectrometer. Spray solutions consisted of aqueous holmium (Ho) nitrate solutions (at nominally 3 mM) diluted to 30 µM in acetonitrile. The holmium (Ho) tetranitrato clusters were isolated using the quadrupole and were subsequently activated and allowed to react with background water in the collision cell. High resolution, high mass accuracy spectra were recorded using the time-of-flight. Mass accuracy was ensured using external calibration with Agilent (Santa Clara, CA, USA) ESI-L Low Concentration tuning mix. Preliminary data: Collisional activation of the holmium tetranitrato complexes ([Ln(NO3)4]-) resulted in an expected series of ions resulting from the loss of ·NO and ·NO2. This included an ion at m/z = 382.885 assigned as [HoO2(NO3)3]- (theoretical m/z=382.884, error=-1.2 ppm), resulting from loss of ·NO, and an ion at m/z=366.890 assigned as [HoO(NO3)3]- (theorical m/z=366.889, error=-1.8 ppm), resulting from loss of ·NO2. Additional ions were detected that would result from more complicated losses from [Ho(NO3)4]-, including ions at m/z=320.898 assigned as [HoO2(NO3)2]- (theoretical m/z=320.896, error=-4.9 ppm), at m/z=304.904 assigned as [HoO(NO3)2]- (theoretical m/z=304.901, error=-8.1 ppm, very low signal), and at m/z=288.908 assigned as [Ho(NO3)2]- (theoretical m/z=288.907, error=-3.4 ppm). This ion series would arise from loss of some combination of ·NO, ·NO2, and ·NO3, although it is not known whether these losses occur sequentially (e.g. loss of ·NO and ·NO3 to yield [HoO2(NO3)2]-) or as a single species (e.g. direct loss of N2O4). These ions were accompanied by a complementary series representing addition of a single water molecule. This included an ion at m/z=338.908 assigned as [HoO2(NO3)2H2O]- (theoretical m/z=338.907, error=-4.1 ppm), an ion at m/z=322.912 assigned as [HoO(NO3)2H2O]- (theoretical m/z=322.912, error=1.2 ppm), and an ion at m/z=306.918 assigned as [Ho(NO3)2H2O]-, (theoretical m/z=306.918, error=-3.7 ppm). An additional hydrated ion was observed at m/z=276.921 assigned as [HoO2(NO3) H2O]- (theoretical m/z=276.919, error=-7.3 ppm), although corresponding dehydrated ion was not observed. An additional ion was observed at m/z=367.898 that has been assigned as [Ho(NO3)3OH]- (theoretical m/z=367.897, error=-2.5 ppm). It is hypothesized that this ion arises from addition of water to [Ho(NO3)3]- followed by elimination of a hydrogen radical. Neither [Ho(NO3)3]- nor [Ho(NO3)3H2O]- were detected, suggesting that, if the hypothesis is correct, addition of water to [Ho(NO3)3]- and its subsequent splitting is rapid. Elimination of HNO3 from [Ho(NO3)4H2O]- could also yield [Ho(NO3)3OH]-; however, no [Ho(NO3)4H2O]- ions were observed. Novelty: Potential evidence of water splitting on gas-phase lanthanide clusters offers a way to study the intrinsic reactivity of hydrogen-generation materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

An accurate and linear-scaling method for calculating charge-transfer excitation energies and diabatic couplings

Quantum-mechanical methods that are both computationally fast and accurate are not yet available for electronic excitations having charge transfer character. In this work, we present a significant step forward towards this goal for those charge transfer excitations that take place between non-covalently bound molecules. In particular, we present a method that scales linearly with the number of non-covalently bound molecules in the system and is based on a two-pronged approach: The molecular electronic structure of broken-symmetry charge-localized states is obtained with the frozen density embedding formulation of subsystem density-functional theory; subsequently, in a post-SCF calculation, the full-electron Hamiltonian and overlap matrix elements among the charge-localized states are evaluated with an algorithm which takes full advantage of the subsystem DFT density partitioning technique. The method is benchmarked against coupled-cluster calculations and achieves chemical accuracy for the systems considered for intermolecular separations ranging from hydrogen-bond distances to tens of Angstroms. Numerical examples are provided for molecular clusters comprised of up to 56 non-covalently bound molecules.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

A Note on Exponential Decay in the Random Field Ising Model

For the two-dimensional random field Ising model (RFIM) with bimodal (i.e., two-valued) external field, we prove exponential decay of correlations either (i) when the temperature is larger than the critical temperature of the Ising model without external field and the magnetic field strength is small or (ii) at any temperature when the magnetic field strength is sufficiently large. Unlike previous work on exponential decay, our approach is not based on cluster expansions but rather on arguably simpler methods; these combine an analysis of the Kertész line and a coupling of Ising measures (and also their random cluster representations) with different boundary conditions. We also show similar but weaker results for the RFIM with a general field distribution and in any dimension.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗