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gcamfaostat: An R package to prepare, process, and synthesize FAOSTAT data for global agroeconomic and multisector dynamic modeling

The gcamfaostat R package is designed for the preparation, processing, and synthesis of the Food and Agriculture Organization (FAO) Statistics (FAOSTAT) agroeconomic data. The primary purpose is to facilitate FAOSTAT data use in global economic and multisector dynamic models while ensuring transparency, traceability, and reproducibility. Here, we provide an overview of the development of gcamfaostat (v1.0) and demonstrate its capabilities in generating and maintaining agroeconomic data required for the Global Change Analysis Model (GCAM). Our initiative seeks to enhance the quality and accessibility of data for the global agroeconomic modeling community, with the aim of fostering more robust and harmonized outcomes in a collaborative, efficient, and open-source framework. One of the important features of the package is the possibility to construct the FAO Food Balance Sheets at the disaggregated commodity level (with over 500 commodities), which provides a comprehensive and detailed data input for a variety of analytical and modeling applications. The processed data and visualizations offered by gcamfaostat can also be valuable to a broader audience interested in gaining insights into the intricacies of global agriculture.

97 MATHEMATICS AND COMPUTING↗

PySFD: comprehensive molecular insights from significant feature differences detected among many simulated ensembles

Motivation Many modeling analyses of molecular dynamics (MD) simulations are based on a definition of states that can be (groups of) clusters of simulation frames in a feature space composed of molecular coordinates. With increasing dimension of this feature space (due to the increasing size or complexity of a simulated molecule), it becomes very difficult to cluster the underlying MD data and estimate a statistically robust model. To mitigate this “curse of dimensionality”, one can reduce the feature space, e.g., with principal component or time-lagged independent component analysis transformations, focusing the analysis on the most important modes of transitions. In practice, however, all these reduction strategies may neglect important molecular details that are susceptible to experimental verification. Results To recover such molecular details, I have developed PySFD (Significant Feature Differences analyzer for Python), a multi-processing software package that efficiently selects significantly different features of any user-defined feature type among potentially many different simulated state ensembles, such as meta-stable states of a Markov State Model (MSM). Applying PySFD on MSMs of an aggregate of 300 microseconds MD simulations recently performed on the major histocompatibility complex class II (MHCII) protein, I demonstrate how this toolkit can extract and visualize valuable mechanistic information from big MD simulation data, e.g., in form of networks of dynamic interaction changes connecting functionally relevant sites of a protein complex.

Biochemistry & Molecular Biology↗

How rare is the Bullet Cluster (in a ΛCDM universe)?

The Bullet Cluster (1E 0657-56) is well-known as providing visual evidence of dark matter but it is potentially incompatible with the standard ΛCDM cosmology due to the high relative velocity of the two colliding clusters. Previous studies have focussed on the probability of such a high relative velocity amongst selected candidate systems. This notion of 'probability' is however difficult to interpret and can lead to paradoxical results. Instead, we consider the expected number of Bullet-like systems on the sky up to a specified redshift, which allows for direct comparison with observations. Using a Hubble volume N-body simulation with high resolution we investigate how the number of such systems depends on the masses of the halo pairs, their separation, and collisional angle. This enables us to extract an approximate formula for the expected number of halo-halo collisions given specific collisional parameters. We use extreme value statistics to analyse the tail of the pairwise velocity distribution and demonstrate that it is fatter than the previously assumed Gaussian form. We estimate that the number of dark matter halo pairs as or more extreme than 1E 0657-56 in mass, separation and relative velocity is 1.3{sup +2.0}{sub −0.6} up to redshift z=0.3. However requiring the halos to have collided and passed through each other as is observed decreases this number to only 0.1. The discovery of more such systems would thus indeed present a challenge to the standard cosmology.

79 ASTRONOMY AND ASTROPHYSICS↗

Using ChemCam LIBS data to constrain grain size in rocks on Mars: Proof of concept and application to rocks at Yellowknife Bay and Pahrump Hills, Gale crater

Grain size in martian sedimentary rocks can be constrained using point-to-point chemical variabilities in Laser Induced Breakdown Spectroscopy (LIBS) data from the ChemCam instrument on the Mars Science Laboratory (MSL) Curiosity rover. The diameter of each point ablated by the ChemCam laser is in the range of medium to coarse sand in size. Thus, rocks with grains significantly smaller than the laser spot size produce bulk rock compositions at each LIBS point and low point-to-point chemical variability among LIBS points. In contrast, analyses of rocks with grains about the size of the spot or larger contain contributions from individual grains at each point and often have high point-to-point chemical variability. Here the Gini index, a statistical parameter, was used to calculate the point-to-point chemical variability in major-element oxide compositions derived from the ChemCam LIBS data. First, the total range of each LIBS major-element oxide composition was normalized from 0 to 1 across all LIBS observations. Then the Gini index was calculated for each oxide in each LIBS observation. Finally, the Gini indices of each oxide were averaged to derive a Gini index mean score, G MEAN , for each LIBS observation. A correlation between G MEAN and grain size was validated using sedimentary rocks of various grain sizes from the Yellowknife Bay formation and the Pahrump Hills member of the Murray formation in Gale crater. Overall, finer-grained rocks had smaller G MEAN than coarser-grained rocks. To calibrate G MEAN to grain size, grain size estimates based on visual assessment of high-resolution images were compared to G MEAN values for the same targets to create a calibrated scale. This calibrated scale was used to infer the grain size of rocks with unknown grain size. Overall, the grain sizes predicted for rocks with unknown grain size overlapped with those of known grain size from the same units and/or bedrock targets. The grain sizes inferred using the G MEAN based on ChemCam LIBS data are complimentary to those determined from images and both techniques can be used to improve interpretations of the depositional environments of rocks analyzed by Curiosity and future Mars missions with LIBS, such as the Mars 2020 rover.

58 GEOSCIENCES↗

A Method for Producing Hierarchical and Statistically Calibrated Predictions of Nuclear Material Properties from Existing Models

Computer vision-based analysis of micrographs of nuclear materials is an emerging technique for property prediction, synthetic route identification, and other material analysis tasks. These analysis tasks play a pivotal role in many material characterization applications such as signature development for treaty verification, process optimization, etc. The backbone in many of the recent computer vision-based techniques is a deep learning model, which takes a fixed-size set of pixels and provides a class prediction for that set of pixels. For example, previous work developed a deep convolutional neural network (CNN) to predict the synthetic route from a 256 px x 256 px patch taken from a larger image of uranium ore concentrates. In this work, we present several methods for first calibrating these models in a manner that they can provide accurate probabilities of their predictions’ veracity, and several methods of combining these probabilities. Overall, the combination of these two steps into a pipeline allows for full-image and even full-sample (where a sample has many images) predictions with associated confidence values. Finally, we show that one can also use the patch predictions and confidence to produce a visualization to map predicted constituents through the image. Results and examples for predicting and mapping uranium ore concentrates’ synthetic process from imagery will be presented.

artificial intelligence↗

Micromovements and discomfort associated with flight mission with helmet operation tasks with different levels of cognitive workload

When performing stationary tasks under elevated cognitive workload, individuals must perform continual muscle contractions to maintain stability of the body, resulting in fatigue of the postural muscles. When the muscles perform these contractions in a prolonged manner, the body potentially responds through small changes in body movements—micromovements that may lead to discomfort. The study purpose was to evaluate impact of cognitive load on micromovements. The micromovements were measured during three different cognitive workloads; low, medium, and high. The NASA-TLX score was used to evaluate the perceived mental workload and discomfort was assessed by visual analog scale. In total, 60 subjects (30 males and 30 females) were recruited and performed cognitive tasks that simulated flight operations such as changing the radio frequency based on air traffic control messages, balancing the fuel levels in simulated fuel tanks, and aiming a reticle in a designated moving target using the cyclic control. Cognitive load was defined by the frequency of events. Micromovements were defined by changes in the center of pressure (COP) of the seat pan and COP standard deviation. It was found that the high cognitive workloads had the highest NASA-TLX scores including mental demands, temporal demands, and effort. The neck area had the highest overall levels of discomfort followed by upper back. The highest standard deviation for COP shift and number of micromovements occurred for medium cognitive workloads. In conclusion, while there were some interesting trends, few trends reached a statistical significance due to high variability among subjects for the outcome variables.

60 APPLIED LIFE SCIENCES↗

Pass-efficient methods for compression of high-dimensional turbulent flow data

The future of high-performance computing, specifically on future Exascale computers, will presumably see memory capacity and bandwidth fail to keep pace with data generated, for instance, from massively parallel partial differential equation (PDE) systems. Current strategies proposed to address this bottleneck entail the omission of large fractions of data, as well as the incorporation of in situ compression algorithms to avoid overuse of memory. To ensure that post-processing operations are successful, this must be done in a way that a sufficiently accurate representation of the solution is stored. Moreover, in situations where the input/output system becomes a bottleneck in analysis, visualization, etc., or the execution of the PDE solver is expensive, the number of passes made over the data must be minimized. In the interest of addressing this problem, this work focuses on the utility of pass-efficient, parallelizable, low-rank, matrix decomposition methods in compressing high-dimensional simulation data from turbulent flows. Additionally, a particular emphasis is placed on using coarse representation of the data – compatible with the PDE discretization grid – to accelerate the construction of the low-rank factorization. This includes the presentation of a novel single-pass matrix decomposition algorithm for computing the so-called interpolative decomposition. The methods are described extensively and numerical experiments on two turbulent channel flow data are performed. In the first (unladen) channel flow case, compression factors exceeding 400 are achieved while maintaining accuracy with respect to first- and second-order flow statistics. In the particle-laden case, compression factors of 100 are achieved and the compressed data is used to recover particle velocities. These results show that these compression methods can enable efficient computation of various quantities of interest in both the carrier and disperse phases.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Software Development for Data Visualization and Analysis of PN-Diodes & MOSFET Devices

The U.S. Department of Energy has a broad mission to ensure the nation’s security by addressing ongoing environmental challenges, developing novel energy production technologies, and mitigating nuclear security concerns. These efforts benefit from developing more effective semiconductor materials and devices. The research discussed in this report aims to further the development of these new electronics by improving implementations of vertical device structures, which offer theoretically better performance compared to lateral structures. Specifically, it reviews the background and development of a new and easy-to-use program for data processing and analysis from experiments run on vertical gallium nitride power devices. Current vertical structures fall short in critical performance metrics, such as On-Resistance and Breakdown Voltage, due to poor management of the device’s electric field. Junction termination extensions, or JTEs, are a field management technique that increases a device’s resilience to expected failure modes by controlling its surface electric fields. Each JTE design requires significant experimental validation, consisting of hundreds of tested devices, each outputting an enormous set of data points. The new software includes multiple methods of filtering large sets of device testing data to identify and remove flawed devices, automate device analyses, and provide statistical breakdowns for four metrics used to define the effectiveness of the JTE and the current carrying capacity of the device. These results can then be related back to fabrication techniques and device design, and in the future, be combined with processing simulations to further improve our understanding of the JTE mechanisms.

97 MATHEMATICS AND COMPUTING↗

Statistical and sensitivity analysis of failing rods in EPR LBLOCA

A statistical fuel failure analysis procedure has been developed, and is now applied in full scale to a large break loss-of-coolant accident (LBLOCA) scenario in EPR-type nuclear power plant. The goal is to statistically determine the number of failing fuel rods. It is also important to bring out the underlying causes for rod failures, and therefore a sensitivity analysis procedure for the preceding complex calculation chain is outlined and adopted. In order to produce a statistically reliable estimation on the number of failing rods, a large number of simulations are required. In the analysis, single rods are simulated with the coupled fuel performance - thermal hydraulics code FRAPTRAN-GENFLO. The statistically varied factors are divided into global and local by their range of influence. Transient thermal hydraulic and power history boundary conditions and model parameters are global and affect all the rods. Fuel rod manufacturing parameters and other rod position related factors are local and are related to a certain rod. The number of global scenarios is 59 as dictated by the Wilks' formula, and 1000 randomly sampled rods are simulated in each scenario. The thermal hydraulic and transient power boundary conditions for the fuel performance code are calculated with a statistical version of the system code APROS. The steady-state irradiation histories are simulated with FRAPCON, and the steady-state power histories used as boundary conditions for FRAPCON are obtained from SIMULATE calculations. Thus, a multistage calculation chain is required to consolidate the procedure. As an outcome, in the worst global scenario, 1.4% of the simulated rods failed. It can be concluded that the Finnish safety regulations, i.e. max. 10% of the rods allowed to fail, are met. In order to find out which input parameters have significance to the outcome of the analysis, a sensitivity analysis is done. At the moment, only the worst global scenario is considered but later on it is possible to include also the sensitivities of the global factors. Due to complexity of the existing data, first the relevant input parameters for the sensitivity analysis have to be specified. Data visualization with a cobweb graph is used for the screening. Then, selected sensitivity measures are calculated between the chosen input and output parameters. The sensitivity indices calculated are the Borgonovo's delta measure, the first order Sobol sensitivity index, and squared Pearson correlation coefficients. The first mentioned is a novelty in this context. As an outcome, the most relevant parameters with respect to the cladding integrity were determined to be the decay heat power during the transient, the thermal hydraulic conditions in the rod's location in the reactor, and the steady-state irradiation history of the rod as represented in this analysis by the rod burnup. (authors)

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Dynamics of multilayer Rayleigh–Taylor instability at moderately high Atwood numbers

This paper investigates the multilayer Rayleigh–Taylor instability (RTI) using statistically stationary experiments conducted in a gas tunnel. Employing diagnostics such as particle image velocimetry (PIV) and planar laser induced fluorescence (PLIF), we make simultaneous velocity–density measurements to study how dynamics and mixing are linked in this variable density flow. Experiments are conducted in a newly built, blow-down three-layer gas tunnel facility. Mixing between three gas streams is studied, where the top and bottom streams are comprised of air, and the middle stream is an air–helium mixture. Shear is minimized between these streams by matching their inlet velocities. The four experimental conditions investigated here consist of two different density ratios (Atwood numbers 0.3 and 0.6), each investigated at two instability development times (or equivalently, two streamwise locations), and all experiments are with the same middle stream thickness of 3 cm. The growth of the middle layer is measured using laser-based planar Mie scattering visualization. The mixing width is found to grow linearly with time at late times. Various quantitative measures of molecular mixing indicate a very high degree of molecular mixing at late times in the multilayer RTI flow. The vertical turbulent mass flux $a_y$ is calculated. In addition to mostly negative values of $a_y$ , typical of buoyancy-dominated flows due to negative correlation between velocity and density fluctuations, positive regions are also observed in profiles of $a_y$ due to entrainment and erosion at the lower edge of the mixing region. Global energy budgets are calculated for the multilayer RTI flow at late times and it is found that the majority of potential energy released has been dissipated due to viscous effects, and a large value of mixing efficiency ( $\sim$ 60 %) is observed.

Mechanics↗

Data-Driven Transition Path Analysis Yields a Statistical Understanding of Sudden Stratospheric Warming Events in an Idealized Model

Abstract Atmospheric regime transitions are highly impactful as drivers of extreme weather events, but pose two formidable modeling challenges: predicting the next event (weather forecasting) and characterizing the statistics of events of a given severity (the risk climatology). Each event has a different duration and spatial structure, making it hard to define an objective “average event.” We argue here that transition path theory (TPT), a stochastic process framework, is an appropriate tool for the task. We demonstrate TPT’s capacities on a wave–mean flow model of sudden stratospheric warmings (SSWs) developed by Holton and Mass, which is idealized enough for transparent TPT analysis but complex enough to demonstrate computational scalability. Whereas a recent article (Finkel et al. 2021) studied near-term SSW predictability, the present article uses TPT to link predictability to long-term SSW frequency. This requires not only forecasting forward in time from an initial condition, but also backward in time to assess the probability of the initial conditions themselves. TPT enables one to condition the dynamics on the regime transition occurring, and thus visualize its physical drivers with a vector field called the reactive current . The reactive current shows that before an SSW, dissipation and stochastic forcing drive a slow decay of vortex strength at lower altitudes. The response of upper-level winds is late and sudden, occurring only after the transition is almost complete from a probabilistic point of view. This case study demonstrates that TPT quantities, visualized in a space of physically meaningful variables, can help one understand the dynamics of regime transitions.

Meteorology & Atmospheric Sciences↗

Robust Carbon Dioxide Plume Imaging Using Joint Tomographic Inversion of Seismic Onset Time and Distributed Pressure and Temperature Measurements (Final Report)

We develop and demonstrate rapid and cost-effective methodologies for spatiotemporal tracking of CO2 plumes during geologic sequestration using joint inversion of seismic data and distributed pressure and temperature measurements. Key elements of our methodology are: (a) a computationally efficient approach to pressure and temperature propagation, (b) analysis of time lapse seismic data using a novel ‘seismic onset time’ approach to detect fluid front propagation, and (c) data assimilation and uncertainty assessment via joint inversion of pressure, temperature and time lapse seismic data, and (d) validating the numerical tomographic inversion using a CO2 injection demonstration projects, specifically data collected from the from the Petra Nova Parish Holdings CCUS project in the West Ranch Field, Texas and the Chester-16 reef CO2 injection site in Northern Michigan which is part of the DOE Midwestern Carbon Sequestration Project. The research team is led by Texas A&M University and includes Battelle as a subcontractor with support from Shell, Anadarko, Chevron and JX Nippon. A carbon dioxide (CO2) water-alternating-gas (WAG) pilot was conducted to gain insights into tertiary oil recovery potential via CO2 flood in the West Ranch Field as part of the Petra Nova project, the world’s largest post-combustion CO2 capture and utilization initiative. With a fluvial formation geology and large contrasts in permeability, this is a challenging and novel application of CO2 enhanced oil recovery (EOR). We build a predictive dynamic model of the subsurface that incorporates the multiphase and compositional data acquired during the pilot operation. The calibrated model is used for the carbon dioxide plume imaging. The study began with an initialization of the pilot sector model extracted from a calibrated full-field model. The pilot model calibration follows a two-step hierarchical workflow. First, we performed a large-scale update of the permeability distribution by integrating available bottomhole pressure and multiphase production data. In the second step, local permeability field is fine-tuned using a streamline-based method to match CO2 breakthrough times at the producers. The predictive capability of the calibrated model was verified through two blind validation tests: (1) the model showed good agreement with saturation logs acquired at two observation wells; and (2) the model reproduced the CO2 recovery as a fraction of the injected CO2. The use of seismic onset times has shown great promise for integrating near-continuous seismic surveys for updating geologic models. In this study, we analyze the impact of seismic survey frequency on the onset time approach aiming to extend the application of onset time to infrequent seismic surveys. In addition, we quantitatively examine the nonlinearity of the onset time method and compare it to the commonly used amplitude inversion method. We carry out a sensitivity analysis of seismic survey frequency based on the complete seismic survey data (over 175 surveys) of steam injection in a heavy oil reservoir (Peace River Unit) in Canada. Our results show that an adequate onset time map can be obtained from the infrequent seismic surveys by interpolation between seismic surveys as long as there is no change in the dominant underlying physics between the successive surveys. The study also shows that nonlinearity of the onset time method can be -smaller than that of the amplitude inversion method by several orders of magnitude. Application to the Brugge benchmark case shows that the onset time method obtains comparable permeability update as the traditional seismic amplitude inversion method with faster computation and improved convergence characteristics. We extend the streamline-based data integration approach to incorporate distributed temperature sensor (DTS) data using the concept of thermal tracer travel time. Then, a hierarchical workflow composed of evolutionary and streamline methods is employed to jointly history match the DTS and pressure data. Finally, CO2 saturation and streamline maps are used to visualize the CO2 plume movement during the sequestration process. The hierarchical workflow is applied to a carbon sequestration project in a carbonate reef reservoir within the Northern Niagaran Pinnacle Reef Trend in Michigan, USA. The monitoring data set consists of distributed temperature sensing (DTS) data acquired at the injection well and a monitoring well, flowing bottom-hole pressure data at the injection well, and time-lapse pressure measurements at several locations along the monitoring well. The history matching results indicate that the CO2 movement is mostly restricted to the intended zones of injection which is consistent with an independent warm-back analysis of the temperature data. In addition to employing simulation models and inverse methods for CO2 plume imaging, we also initialized a data-driven technology for detecting inter-well connectivity based on production and pressure data. Our machine-learning framework is built on the statistical recurrent unit (SRU) model and interprets well-based injection/production data into inter-well connectivity without relying on a geologic model. We test it on synthetic and field-scale CO2 EOR projects utilizing the water-alternating-gas (WAG) process. The validation of the proposed data-driven inter-well connectivity assessment is performed using synthetic data from simulation models where inter-well connectivity can be easily measured using the streamline-based flux allocation. The SRU model is shown to offer excellent prediction performance on the synthetic case. Despite significant measurement noise and frequent well shut-ins imposed in the field-scale case, the SRU model offers good prediction accuracy, the overall relative error of the phase production rates at most producers ranges from 10% to 30%. It is shown that the dominant connections identified by the data-driven method and streamline method are in close agreement. Texas A&M University, the lead organization in the project, was primarily responsible for the development of tomographic approaches for CO2 plume mapping in conjunction with distributed pressure, temperature and seismic onset time data. Battelle, as a subcontractor, was primarily responsible for the development of analytical and empirical methods for analyzing transient injection rate and pressure data from point/line sources such as injection and monitoring wells. An additional area of emphasis for Battelle was the use of machine learning for such tasks as inferring reservoir connectivity information from injection-production data, and identifying variable importance for machine learning-based proxy models developed from full-physics simulations. The two organizations also collaborated on the application of the tomographic inversion methodology for a field data set.

02 PETROLEUM↗

Domain Adaptive Graph Neural Networks for Constraining Cosmological Parameters Across Multiple Data Sets

Deep learning models have been shown to outperform methods that rely on summary statistics, like the power spectrum, in extracting information from complex cosmological data sets. However, due to differences in the subgrid physics implementation and numerical approximations across different simulation suites, models trained on data from one cosmological simulation show a drop in performance when tested on another. Similarly, models trained on any of the simulations would also likely experience a drop in performance when applied to observational data. Training on data from two different suites of the CAMELS hydrodynamic cosmological simulations, we examine the generalization capabilities of Domain Adaptive Graph Neural Networks (DA-GNNs). By utilizing GNNs, we capitalize on their capacity to capture structured scale-free cosmological information from galaxy distributions. Moreover, by including unsupervised domain adaptation via Maximum Mean Discrepancy (MMD), we enable our models to extract domain-invariant features. We demonstrate that DA-GNN achieves higher accuracy and robustness on cross-dataset tasks. Using data visualizations, we show the effects of domain adaptation on proper latent space data alignment. This shows that DA-GNNs are a promising method for extracting domain-independent cosmological information, a vital step toward robust deep learning for real cosmic survey data.

79 ASTRONOMY AND ASTROPHYSICS↗

Eulerian and Lagrangian second-order statistics of superfluid 4 He grid turbulence

Here, we use particle-tracking velocimetry to study Eulerian and Lagrangian second-order statistics of superfluid 4 He grid turbulence. The Eulerian energy spectra at scales larger than the mean distance between quantum vortex lines behave classically with close to Kolmogorov-1941 scaling and are almost isotropic. The Lagrangian second-order structure functions and frequency power spectra, measured at scales comparable with the intervortex distance, demonstrate a sharp transition from nearly classical behavior to a regime dominated by the motion of quantum vortex lines. Employing the homogeneity of the flow, we verify a set of relations that connect various second-order statistical objects that stress different aspects of turbulent behavior, allowing a multifaceted analysis. We use the two-way bridge relations between Eulerian energy spectra and second-order structure functions to reconstruct the energy spectrum from the known second-order velocity structure function and vice versa. The Lagrangian frequency spectrum reconstructed from the measured Eulerian spectrum using the Eulerian-Lagrangian bridge differs from the measured Lagrangian spectrum in the quasiclassical range, which calls for further investigation.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Inverse design of a pyrochlore lattice of DNA origami through model-driven experiments

Sophisticated statistical mechanics approaches and human intuition have demonstrated the possibility of self-assembling complex lattices or finite-size constructs. However, attempts so far have mostly only been successful in silico and often fail in experiment because of unpredicted traps associated with kinetic slowing down (gelation, glass transition) and competing ordered structures. Theoretical predictions also face the difficulty of encoding the desired interparticle interaction potential with the experimentally available nano- and micrometer-sized particles. To overcome these issues, we combine SAT assembly (a patchy-particle interaction design algorithm based on constrained optimization) with coarse-grained simulations of DNA nanotechnology to experimentally realize trap-free self-assembly pathways. In this paper, we use this approach to assemble a pyrochlore three-dimensional lattice, coveted for its promise in the construction of optical metamaterials, and characterize it with small-angle x-ray scattering and scanning electron microscopy visualization.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

Are Compton-thick AGNs the missing link between mergers and black hole growth?

We examine the host morphologies of heavily obscured active galactic nuclei (AGNs) at z∼1 to test whether obscured super-massive black hole growth at this epoch is preferentially linked to galaxy mergers. Our sample consists of 154 obscured AGNs with N{sub H}>10{sup 23.5} cm{sup −2} and z<1.5. Using visual classifications, we compare the morphologies of these AGNs to control samples of moderately obscured (10{sup 22} cm{sup −2}<N{sub H}<10{sup 23.5} cm{sup −2}) and unobscured (N{sub H}<10{sup 22} cm{sup −2}) AGN. These control AGNs have similar redshifts and intrinsic X-ray luminosities to our heavily obscured AGN. We find that heavily obscured AGNs are twice as likely to be hosted by late-type galaxies relative to unobscured AGNs (65.3{sub −4.6}{sup +4.1}% versus 34.5{sub −2.7}{sup +2.9}%) and three times as likely to exhibit merger or interaction signatures (21.5{sub −3.3}{sup +4.2}% versus 7.8{sub −1.3}{sup +1.9}%). The increased merger fraction is significant at the 3.8σ level. If we exclude all point sources and consider only extended hosts, we find that the correlation between the merger fraction and obscuration is still evident, although at a reduced statistical significance (2.5σ). The fact that we observe a different disk/spheroid fraction versus obscuration indicates that the viewing angle cannot be the only thing differentiating our three AGN samples, as a simple unification model would suggest. The increased fraction of disturbed morphologies with obscuration supports an evolutionary scenario, in which Compton-thick AGNs are a distinct phase of obscured super-massive black hole (SMBH) growth following a merger/interaction event. Our findings also suggest that some of the merger-triggered SMBH growth predicted by recent AGN fueling models may be hidden among the heavily obscured, Compton-thick population.

79 ASTRONOMY AND ASTROPHYSICS↗

Spatial patterns of extracellular enzymes: Combining X-ray computed micro-tomography and 2D zymography

We report that linking the distribution of enzyme activity to the size and properties of soil pores is a necessary prerequisite for mechanistic understanding of soil biochemical processes. In this study we used soil 2D zymography and X-ray computed tomography (μCT) to assess the relationship between enzymes and pores. The objectives of the study were (i) to assess spatial distribution patterns in the activity of six enzymes contributing to C, N and P cycles, namely, cellobiohydrolase, β-glucosidase, xylanase acid phosphatase, leucine aminopeptidase, and N-acetylglucosaminidase, in soils from five long-term land use and management practices, (ii) to study the correlation between enzyme activities and μCT information, i.e., pore characteristics and image grayscale values, and (iii) to explore the potential use of soil 2D zymography in predicting enzyme activities within 3D soil cores. 3D pore-size distributions were obtained from μCT images of 13 intact soil cores and then 8–15 2D zymography maps were taken from each core. Spatial distributions in the activities of all studied enzymes were auto-correlated; the spatial correlation ranges were equal to ~7–8 mm. The relative activity of all enzymes was positively associated within 60–180 μm Ø pores. Combining 3D μCT information with 2D zymography maps visualized the overall patterns of enzyme activity distributions with respect to soil pores and particulate organic matter locations. Based on the findings we propose a conceptual scheme relating localization of microorganisms, enzymes and substrates to pores of different size ranges. Specifically, we suggest that pores in the tens of microns size range represent optimal microbial habitats, and as such are associated with greater microbial abundance, leading to high enzyme production and activity.

59 BASIC BIOLOGICAL SCIENCES↗

Machine Learning Algorithms for Automated NIF Capsule Mandrel Selection

Small shells, approximately 2 mm in diameter, made from Poly(α-methylstyrene) (PAMS) are used as mandrels in the production of glow discharge polymer capsules located at the center of inertial confinement fusion experiments. The visual inspection process of microscope images of these shell mandrels, including detection of micron-sized defects on the shell surface as well as the handling and sorting, is a very labor-intensive, repetitive, and highly subjective process that stands to benefit greatly from automation. As part of an effort to decrease the number of labor hours spent in capsule handling, inspection, and metrology, the development of robotic systems was presented in a paper by Carlson et al., “Automation in Target Fabrication” [Fusion Sci. Technol., Vol. 70, p. 274 (2016)]. The current work expands the automated image acquisition systems developed previously and adds the use of convolutional neural networks to select capsules best suited for use in the downstream production process. Through the use of these machine learning algorithms, the selection process becomes robust, repeatable, and operator independent. Finally, as an added benefit the system developed as part of this work is able to provide defect statistics on entire shell batches and feed this information upstream to the production team.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗