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DOE OSTI2021

Neutrino event selection in the MicroBooNE liquid argon time projection chamber using Wire-Cell 3D imaging, clustering, and charge-light matching

An accurate and efficient event reconstruction is required to realize the full scientific capability of liquid argon time projection chambers (LArTPCs). The current and future neutrino experiments that rely on massive LArTPCs create a need for new ideas and reconstruction approaches. Wire-Cell, proposed in recent years, is a novel tomographic event reconstruction method for LArTPCs. The Wire-Cell 3D imaging approach capitalizes on charge, sparsity, time, and geometry information to reconstruct a topology-agnostic 3D image of the ionization electrons prior to pattern recognition. A second novel method, the many-to-many charge-light matching, then pairs the TPC charge activity to the detected scintillation light signal, thus enabling a powerful rejection of cosmic-ray muons in the MicroBooNE detector. A robust processing of the scintillation light signal and an appropriate clustering of the reconstructed 3D image are fundamental to this technique. In this paper, we describe the principles and algorithms of these techniques and their successful application in the MicroBooNE experiment. A quantitative evaluation of the performance of these techniques is presented. Using these techniques, a 95% efficient pre-selection of neutrino charged-current events is achieved with a 30-fold reduction of non-beam-coincident cosmic-ray muons, and about 80% of the selected neutrino charged-current events are reconstructed with at least 70% completeness and 80% purity.

3D imaging↗

NASA NTRS1994

Einstein x ray observations of the core of the Shapley Supercluster in northern Centaurus

We present Einstein x ray observations of the core of the Shapley Supercluster, one of the richest and densest known mass concentrations in the local (z less than 0.1) universe. We used Imaging Proportional Counter (IPC) observations supplemented with data from the Einstein Slew Survey to determine the locations and structure of mass concentrations in the region. An x ray map composed of IPC observations of the central (10 deg x 10 deg) region of the Shapley Supercluster is presented. We present evidence that the X-ray clusters observed within 5 deg of the core of the supercluster are on average brighter than those of corresponding richness class distributed throughout the sky. However, we measure no significant difference in the galaxy formation efficiency of these cluster of galaxies compared to other, more isolated clusters. We also find one previously uncataloged cluster-sized mass concentration in the core of the Shapley Supercluster. This new cluster, 'SC 1327-312', is relatively x ray bright (F(sub x) = 1.1 + or - 0.2 x 10(exp -11) erg sec(exp -1) cm(exp -2)) and L(sub x) = 1.1 + or - 0.2 x 10(exp 44) erg sec(exp -1) within 10 minutes, assuming z = 0.0477, H(sub 0) = 50, q(sub 0) = 0). As SC 1327-312 lies well within an Abell radius of the richness R = 4 cluster Shapley 8 (A3558), we suggest it may contribute to an artificially high galaxy count and richness classification for shapley 8. From slew data, we estimate an x ray luminosity for Shapley 8 which is just half the mean luminosity of the four other R = 4 clusters observed by the IPC, further suggesting the richness classification to be an overestimate.

Breen, Jeffrey↗

NASA NTRS2003

A 4 MPC X-Ray Filament Falling into the Cluster A85

We have completed a first paper confirming the ROSAT observation of a merging filamentary structure associated with the rich cluster A85. We detected a portion of the extended 4 Mpc filament first seen by the ROSAT PSPC. We confirm that there is an extended feature, aligned at the same position angle as the major axis of the central cD, the bright cluster galaxies, and nearby groups and clusters. We find that the X-ray emission from the filament is best described by thermal emission with a temperature of approx. 2 keV, which is significantly lower than the ambient cluster medium, but is significantly higher than anticipated for a gas in a weakly bound extended filament. It is not clear whether this is a filament of diffuse emission, a chain of several groups of galaxies, or stripped gas from the infalling south blob. In conclusion, the XMM-Newton observations confirmed that there really is a highly elongated filamentary like structure extending from the the merging south clump to the south east of Abell-85 along the direction defined by all the structures pointed out by Durret et al. (1998b). The fact that the spatial structure of the X-ray filament detected by XMM-Newton cannot be exactly superimposed to that obtained from ROSAT data shows that it is still difficult to determine exactly its nature. However, the X-ray spectrum from this structure is most likely thermal and its temperature is about 2.0 keV, consistent with that of groups. This value is notably cooler than that of the main cluster: the temperature map by Markevitch et al. (1998) shows the presence of gas at about 3-4 keV in the region at a distance from the cluster center at least as far as the northern part of the ellipse. So, we appear to be seeing cool gas as it enters the cluster core. Another possibility is that the filament is associated with the wake of cool stripped gas left behind by the south blob as it falls onto the cluster. In this case, the 'filament', whether it is diffuse or made of groups, would not really be a filament in the large scale structure formation sense. Besides X-ray observations with a much better signal to noise ratio, which probably will have to wait for the next generation of X-ray satellites, optical data can shed light on this question. With this purpose, we intend to perform wide field imaging in various bands to estimate galaxy photometric redshifts and determine how galaxies are distributed in the 'filament' area.

Forman, William↗

DOE OSTI2025

Comparing approaches for introducing polycyclic aromatic hydrocarbons to Ge(001) to seed graphene nanoribbon synthesis by CH 4 chemical vapor deposition

Here, we evaluate two approaches for introducing polycyclic aromatic hydrocarbons (PAHs) to a graphene catalyst substrate as part of a two-step chemical vapor deposition (CVD) process for growing graphene nanoribbons (GNRs). In this process, PAHs first form graphene-like seeds on Ge, and then GNRs are subsequently evolved from these PAH-derived seeds via substrate-mediated anisotropic growth kinetics during the CVD of CH4. The first seeding approach sublimes controlled doses of PAH thin films into the CVD chamber, while the second delivers PAHs directly from the vapor phase at set concentrations. Using these two approaches, we measure the dependence of GNR density on PAH dose and compare the experimental results with predictions from a rate model of PAH diffusion, desorption, and clustering. We find that PAHs that more strongly adsorb to the catalyst surface (generally larger PAHs) desirably remain more individualized prior to GNR evolution whereas smaller, more weakly bound PAHs aggregate into larger clusters with various sizes on Ge that are undesirable for synthesizing more monodisperse GNRs. As a result, this work is important because it offers a framework that enables the rational selection and design of seed molecules, advancing anisotropic GNR CVD synthesis.

CVD↗

DOE OSTI2020

Validation of selection function, sample contamination and mass calibration in galaxy cluster samples

ABSTRACT We construct and validate the selection function of the MARD-Y3 galaxy cluster sample. This sample was selected through optical follow-up of the 2nd ROSAT faint source catalogue with Dark Energy Survey year 3 data. The selection function is modelled by combining an empirically constructed X-ray selection function with an incompleteness model for the optical follow-up. We validate the joint selection function by testing the consistency of the constraints on the X-ray flux–mass and richness–mass scaling relation parameters derived from different sources of mass information: (1) cross-calibration using South Pole Telescope Sunyaev-Zel'dovich (SPT-SZ) clusters, (2) calibration using number counts in X-ray, in optical and in both X-ray and optical while marginalizing over cosmological parameters, and (3) other published analyses. We find that the constraints on the scaling relation from the number counts and SPT-SZ cross-calibration agree, indicating that our modelling of the selection function is adequate. Furthermore, we apply a largely cosmology independent method to validate selection functions via the computation of the probability of finding each cluster in the SPT-SZ sample in the MARD-Y3 sample and vice versa. This test reveals no clear evidence for MARD-Y3 contamination, SPT-SZ incompleteness or outlier fraction. Finally, we discuss the prospects of the techniques presented here to limit systematic selection effects in future cluster cosmological studies.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2021

Global Optimization of Chemical Cluster Structures: Methods, Applications, and Challenges

Chemical clusters are relevant to many applications in catalysis, separations, materials, and energy sciences. Experimentally, the structure of clusters is difficult to determine, but it is very important in understanding their chemistry and properties. Computational methods can be used to examine cluster structure, however finding the most stable structure is not simple, particularly as the cluster size increases. Global optimization techniques have long been used to tackle the problem of the most stable structure, but such approaches would have to look for a global minimum, while sampling local minima over the whole potential energy surface as well. In this review, the state-of-the-art theory of global optimization theory is summarized. First, the definition, significance, relation to experiments, and a brief history of global optimization is presented. We then discuss, in more detail, three versatile global optimization methods: the basin hopping, the artificial bee colony algorithm, and the genetic algorithm. We close with some representative application examples of global optimization of clusters since 2016 and the challenges, open questions and opportunities in this field.

Global optimization, Chemical clusters, Artificial↗

DOE OSTI2022

Investigation of plasmon relaxation mechanisms using nonadiabatic molecular dynamics

Hot carriers generated from the decay of plasmon excitation can be harvested to drive a wide range of physical or chemical processes. However, their generation efficiency is limited by the concomitant phonon-induced relaxation processes by which the energy in excited carriers is transformed into heat. However, simulations of dynamics of nanoscale clusters are challenging due to the computational complexity involved. Here, in this paper, we adopt our newly developed Trajectory Surface Hopping (TSH) nonadiabatic molecular dynamics algorithm to simulate plasmon relaxation in Au 20 clusters, taking the atomistic details into account. The electronic properties are treated within the Linear Response Time-Dependent Tight-binding Density Functional Theory (LR-TDDFTB) framework. The relaxation of plasmon due to coupling to phonon modes in Au 20 beyond the Born–Oppenheimer approximation is described by the TSH algorithm. The numerically efficient LR-TDDFTB method allows us to address a dense manifold of excited states to ensure the inclusion of plasmon excitation. Starting from the photoexcited plasmon states in Au 20 cluster, we find that the time constant for relaxation from plasmon excited states to the lowest excited states is about 2.7 ps, mainly resulting from a stepwise decay process caused by low-frequency phonons of the Au 20 cluster. Furthermore, our simulations show that the lifetime of the phonon-induced plasmon dephasing process is ~10.4 fs and that such a swift process can be attributed to the strong nonadiabatic effect in small clusters. Our simulations demonstrate a detailed description of the dynamic processes in nanoclusters, including plasmon excitation, hot carrier generation from plasmon excitation dephasing, and the subsequent phonon-induced relaxation process.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1994

Probing the large-scale velocity field with clusters of galaxies

What is the role of clusters of galaxies in probing the large-scale velocity field of the universe? We investigate the distribution of peculiar velocities of clusters of galaxies in the popular low-density (omega = 0.3) flat cold dark matter (CDM) cosmological model, which best fits many large-scale structure observations. An omega = 1 CDM model is also studied for comparison. We find that clusters of galaxies are efficient tracers of the large-scale velocity field. The clusters exhibit a Maxwellian distribution of peculiar velocities, as expected from Gaussian initial density fluctuations. The cluster three-dimensional velocity distribution for the omega = 0.3 model peaks at nu approximately greater than 400 km/s and extends to high velocities of nu approximately 1200 km/s. The rms peculiar velocity of the clusters is 440 km/s. Approximately 10% of all model clusters move with high peculiar velocities nu greater or equal to 700 km/s. The observed velocity distribution of clusters of galaxies is compared with the predictions from cosmological models. The observed data exhibit a larger velocity tail than seen in the model simulations; however, due to the large observational uncertainties, the data are consistent at approximately equal to 3 sigma level with the odel predictions, and with a Gaussian initial density field. The large peculiar velocities reported for some clusters of galaxies (nu approximately greater than 3000 km/s) are likely to be overestimated, if the current model is viable.

Bahcall, Neta A.↗

NASA NTRS2002

AGN-selected clusters as revealed by weak lensing

We discuss the results in light of the cooling flow and the merger/interaction scenarios for triggering and fuelling AGN in clusters, but find that the data do not point unambiguously to neither of the two.

galaxies clusters interactions gravitational lensi↗

DOE OSTI2023

Nonequilibrium design strategies for functional colloidal assemblies

Here, we use a nonequilibrium variational principle to optimize the steady-state, shear-induced interconversion of self-assembled nanoclusters of DNA-coated colloids. Employing this principle within a stochastic optimization algorithm allows us to identify design strategies for functional materials. We find that far-from-equilibrium shear flow can significantly enhance the flux between specific colloidal states by decoupling trade-offs between stability and reactivity required by systems in equilibrium. For isolated nanoclusters, we find nonequilibrium strategies for amplifying transition rates by coupling a given reaction coordinate to the background shear flow. We also find that shear flow can be made to selectively break detailed balance and maximize probability currents by coupling orientational degrees of freedom to conformational transitions. For a microphase consisting of many nanoclusters, we study the flux of colloids hopping between clusters. We find that a shear flow can amplify the flux without a proportional compromise on the microphase structure. This approach provides a general means of uncovering design principles for nanoscale, autonomous, functional materials driven far from equilibrium.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Grover-QAOA for 3-SAT: quadratic speedup, fair-sampling, and parameter clustering

Abstract The SAT problem is a prototypical NP-complete problem of fundamental importance in computational complexity theory with many applications in science and engineering; as such, it has long served as an essential benchmark for classical and quantum algorithms. This study shows numerical evidence for a quadratic speedup of the Grover Quantum Approximate Optimization Algorithm (G-QAOA) over random sampling for finding all solutions to 3-SAT (All-SAT) and Max-SAT problems. G-QAOA is less resource-intensive and more adaptable for these problems than Grover’s algorithm, and it surpasses conventional QAOA in its ability to sample all solutions. We show these benefits by classical simulations of many-round G-QAOA on thousands of random 3-SAT instances. We also observe G-QAOA advantages on the IonQ Aria quantum computer for small instances, finding that current hardware suffices to determine and sample all solutions. Interestingly, a single-angle-pair constraint that uses the same pair of angles at each G-QAOA round greatly reduces the classical computational overhead of optimizing the G-QAOA angles while preserving its quadratic speedup. We also find parameter clustering of the angles. The single-angle-pair protocol and parameter clustering significantly reduce obstacles to classical optimization of the G-QAOA angles.

Zhang, Zewen (ORCID:000000032258613X)↗

DOE OSTI2024

Novel Toxin Biosynthetic Gene Cluster in Harmful Algal Bloom-Causing Heteroscytonema crispum : Insights into the Origins of Paralytic Shellfish Toxins

Caused by both eukaryotic dinoflagellates and prokaryotic cyanobacteria, harmful algal blooms are events of severe ecological, economic, and public health consequence, and their incidence has become more common of late. Despite coordinated research efforts to identify and characterize the genomes of harmful algal bloom-causing organisms, the genomic basis and evolutionary origins of paralytic shellfish toxins produced by harmful algal blooms remain at best incomplete. The paralytic shellfish toxin saxitoxin has an especially complex genomic architecture and enigmatic phylogenetic distribution, spanning dinoflagellates and multiple cyanobacterial genera. Using filtration and extraction techniques to target the desired cyanobacteria from nonaxenic culture, coupled with a combination of short- and long-read sequencing, we generated a reference-quality hybrid genome assembly for Heteroscytonema crispum UTEX LB 1556, a freshwater, paralytic shellfish toxin-producing cyanobacterium thought to have the largest known genome in its phylum. We report a complete, novel biosynthetic gene cluster for the paralytic shellfish toxin saxitoxin. Leveraging this biosynthetic gene cluster, we find support for the hypothesis that paralytic shellfish toxin production has appeared in divergent Cyanobacteria lineages through widespread and repeated horizontal gene transfer. This work demonstrates the utility of long-read sequencing and metagenomic assembly toward advancing our understanding of paralytic shellfish toxin biosynthetic gene cluster diversity and suggests a mechanism for the origin of paralytic shellfish toxin biosynthetic genes.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2021

Structural basis for selective modification of Rho and Ras GTPases by Clostridioides difficile toxin B

Toxin B (TcdB) is a primary cause of Clostridioides difficile infection (CDI). This toxin acts by glucosylating small GTPases in the Rho/Ras families, but the structural basis for TcdB recognition and selectivity of specific GTPase substrates remain unsolved. Here, we report the cocrystal structures of the glucosyltransferase domain (GTD) of two distinct TcdB variants in complex with human Cdc42 and R-Ras, respectively. These structures reveal a common structural mechanism by which TcdB recognizes Rho and R-Ras. Furthermore, we find selective clustering of adaptive residue changes in GTDs that determine their substrate preferences, which helps partition all known TcdB variants into two groups that display distinct specificities toward Rho or R-Ras. Mutations that selectively disrupt GTPases binding reduce the glucosyltransferase activity of the GTD and the toxicity of TcdB holotoxin. These findings establish the structural basis for TcdB recognition of small GTPases and reveal strategies for therapeutic interventions for CDI.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2021

The galaxy–halo connection of emission-line galaxies in IllustrisTNG

ABSTRACT We employ the hydrodynamical simulation IllustrisTNG-300-1 to explore the halo occupation distribution (HOD) and environmental dependence of luminous star-forming emission-line galaxies (ELGs) at z ∼ 1. Such galaxies are key targets for current and upcoming cosmological surveys. We select model galaxies through cuts in colour–colour space allowing for a direct comparison with the Extended Baryon Oscillation Spectroscopic Survey and the Dark Energy Spectroscopic Instrument (DESI) surveys and then compare them with galaxies selected based on specific star formation rate (sSFR) and stellar mass. We demonstrate that the ELG populations are twice more likely to reside in lower density regions (sheets) compared with the mass-selected populations and twice less likely to occupy the densest regions of the cosmic web (knots). We also show that the colour-selected and sSFR-selected ELGs exhibit very similar occupation and clustering statistics, finding that the agreement is best for lower redshifts. In contrast with the mass-selected sample, the occupation of haloes by a central ELG peaks at ∼20 per cent. We furthermore explore the dependence of the HOD and the autocorrelation on environment, noticing that at fixed halo mass, galaxies in high-density regions cluster about 10 times more strongly than low-density ones. This result suggests that we should model carefully the galaxy–halo relation and implement assembly bias effects into our models (estimated at ∼4 per cent of the clustering of the DESI colour-selected sample at z = 0.8). Finally, we apply a simple mock recipe to recover the clustering on large scales (r ≳ 1 Mpc h−1) to within 1 per cent by augmenting the HOD model with an environment dependence, demonstrating the power of adopting flexible population models.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2023

Cosmological measurements from void-galaxy and galaxy-galaxy clustering in the Sloan Digital Sky Survey

We present the cosmological implications of measurements of void-galaxy and galaxy-galaxy clustering from the Sloan Digital Sky Survey (SDSS) Main Galaxy Sample (MGS), Baryon Oscillation Spectroscopic Survey (BOSS), and extended BOSS (eBOSS) luminous red galaxy catalogues from SDSS Data Release 7, 12, and 16, covering the redshift range 0.07 < $z$ < 1.0. We fit a standard ΛCDM cosmological model as well as various extensions, including a constant dark energy equation of state not equal to −1, a time-varying dark energy equation of state, and these same models allowing for spatial curvature. Results on key parameters of these models are reported for void-galaxy and galaxy-galaxy clustering alone, both of these combined, and all these combined with measurements from the cosmic microwave background (CMB) and supernovae (SN). For the combination of void-galaxy and galaxy-galaxy clustering, we find tight constraints of Ω m = 0.356 ± 0.024 for a base ΛCDM cosmology, Ω m = $0.391^{+0.028}_{-0.021}$, w = $-1.50^{+0.43}_{-0.28}$ additionally allowing the dark energy equation of state $w$ to vary, and Ω m = $0.331^{+0.067}_{-0.094}$, $w=-1.41^{+0.70}_{-0.31}$, and Ω k = $0.06^{+0.18}_{-0.13}$ further extending to non-flat models. The combined SDSS results from void-galaxy and galaxy-galaxy clustering in combination with CMB+SN provide a 30 per cent improvement in parameter Ω m over CMB+SN for ΛCDM, a 5 per cent improvement in parameter Ω m when $w$ is allowed to vary, and a 32 per cent and 68 per cent improvement in parameters Ω m and Ω k when allowing for spatial curvature.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2026

Oscillatory and Collective Dynamics of Gold‐Nanoparticle‐Laden Droplets Driven by Photothermal‐Induced Thermocapillarity

Droplets have long intrigued researchers due to their ability to exhibit complex and fascinating behavior when subjected to external stimuli. Here, a coupled oscillatory behavior of gold-nanoparticle-surfactant-laden aqueous droplets is investigated at an oil-oil interface stimulated by light. This study shows that the interaction between light and the droplets gives rise to a range of oscillatory modes, including bouncing and clustering, where droplets exhibit collective movement. From experiment and numerical simulations, this study elucidates the underlying mechanism: upon laser irradiation, gold nanoparticles convert light into heat, generating asymmetric thermal gradients that drive upward thermocapillary flows and a hydrodynamic force from photothermal convection. These forces compete with gravity and buoyancy to induce droplet bouncing, while the resulting asymmetric flow fields bias neighboring droplets toward the illuminated droplet, leading to clustering. These findings not only expand the library of dynamic droplet behavior but also offer insights into the potential applications of light-driven systems in materials science, soft robotics, and microfluidics.

Marangoni effect↗

DOE OSTI2023

Reproducibility of calculations on Li species with correlation-consistent basis sets

Here we have found that two different basis set series, both labeled cc-pVxZ, are widely available and widely used for calculation on Li compounds such that calculations that should be the same are different, causing a reproducibility problem. Here we study the magnitude of the disagreement of these nominally-the-same basis sets for wave function and density functional calculations of Li clusters. We find deviations among the basis sets of as large as 22 millihartrees. In most cases one obtains lower energies with the noncanonical choices. Therefore, it is important to specify which version of the basis set is used for calculations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Miscentring of optical galaxy clusters based on Sunyaev–Zeldovich counterparts

ABSTRACT The ‘miscentring effect’, i.e. the offset between a galaxy cluster’s optically defined centre and the centre of its gravitational potential, is a significant systematic effect on brightest cluster galaxy (BCG) studies and cluster lensing analyses. We perform a cross-match between the optical cluster catalogue from the Hyper Suprime-Cam (HSC) Survey S19A Data Release and the Sunyaev–Zeldovich cluster catalogue from Data Release 5 of the Atacama Cosmology Telescope (ACT). We obtain a sample of 186 clusters in common in the redshift range $0.1 \le z \le 1.4$ over an area of 469 deg$^2$. By modelling the distribution of centring offsets in this fiducial sample, we find a miscentred fraction (corresponding to clusters offset by more than 330 kpc) of ∼25 per cent, a value consistent with previous miscentring studies. We examine the image of each miscentred cluster in our sample and identify one of several reasons to explain the miscentring. Some clusters show significant miscentring for astrophysical reasons, i.e. ongoing cluster mergers. Others are miscentred due to non-astrophysical, systematic effects in the HSC data or the cluster-finding algorithm. After removing all clusters with clear, non-astrophysical causes of miscentring from the sample, we find a considerably smaller miscentred fraction, $\sim 10~\,\rm per\,cent$. We show that the gravitational lensing signal within 1 Mpc of miscentred clusters is considerably smaller than that of well-centred clusters, and we suggest that the ACT SZ centres are a better estimate of the true cluster potential centroid.

Ding, Jupiter (ORCID:0000000296119799)↗