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Sparsity of the electron repulsion integral tensor using different localized virtual orbital representations in local second-order Møller–Plesset theory

Utilizing localized orbitals, local correlation theory can reduce the unphysically high system-size scaling of post-Hartree–Fock (post-HF) methods to linear scaling in insulating molecules. The sparsity of the four-index electron repulsion integral (ERI) tensor is central to achieving this reduction. For second-order Møller–Plesset theory (MP2), one of the simplest post-HF methods, only the (ia|jb) ERIs are needed, coupling occupied orbitals i, j and virtuals a, b. In this paper, we compare the numerical sparsity (called the “ragged list”) and two other approaches revealing the low-rank sparsity of the ERI. The ragged list requires only one set of (localized) virtual orbitals, and we find that the orthogonal valence virtual-hard virtual set of virtuals originally proposed by Subotnik et al. gives the sparsest ERI tensor. To further compress the ERI tensor, the pair natural orbital (PNO) type representation uses different sets of virtual orbitals for different occupied orbital pairs, while the occupied-specific virtual (OSV) approach uses different virtuals for each occupied orbital. Here, our results indicate that while the low-rank PNO representation achieves significant rank reduction, it also requires more memory than the ragged list. The OSV approach requires similar memory to that of the ragged list, but it involves greater algorithmic complexity. An approximation (called the “fixed sparsity pattern”) for solving the local MP2 equations using the numerically sparse ERI tensor is proposed and tested to be sufficiently accurate and to have highly controllable error. A low-scaling local MP2 algorithm based on the ragged list and the fixed sparsity pattern is therefore promising.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Electrostatic modulation of the lateral carrier density profile in field effect devices with nonlinear dielectrics

The properties of two-dimensional (2D) electronic systems are often effectively controlled using electrostatic gating. The geometry of such field effect devices influences the effectiveness of the gate and the carrier density profile in the 2D device. Here, in this work, we analyze the gate-induced spatial variations in the lateral carrier density in patterned LaAlO 3 /SrTiO 3 devices. We model the electrostatics of the 2D interface using the Thomas-Fermi approximation and compute the gate-induced charge distribution at the interface. We show that the electric field lines generated by the gate are focused at the edges of the device, causing an increased depletion near its edges. This effect is accentuated in LaAlO 3 /SrTiO 3 due to the large, nonlinear dielectric constant of the substrate, and the large distance between the gate electrode and the interface. We experimentally demonstrate one consequence of this effect by directly imaging current distributions in gated heterostructures, finding that insulating regions nucleate at the edges of the device due to the gate. Our results suggest that device geometry and choice of dielectric materials control the charge distribution in 2D systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Evaluation of Hands-Free Devices for the Display of Maintenance Procedures

Over the past year, NASA's focus has turned to crewed long duration and exploration missions. On these journeys, crewmembers will be required to execute thousands of procedures to maintain life support systems, check out space suits, conduct science experiments, and perform medical exams. To support the many complex tasks crewmembers undertake in microgravity, NASA is interested in providing crewmembers a hands-free work environment to promote more efficient operations. The overarching objective is to allow crewmembers to use both of their hands for tasks related to their mission, versus holding a paper manual or interacting with a display. The use of advanced, hands-free tools will undoubtedly make the crewmembers task easier, but they can also add to overall task complexity if not properly designed. A leading candidate technology for supporting a hands-free environment is the Head-Mounted Display (HMD). A more recent technology (e-book reader) that could be easily temp-stowed near the work area is also a potential hands-free solution. Previous work at NASA involved the evaluation of several commercially available HMDs for visual quality, comfort, and fit, as well as suitability for use in microgravity. Based on results from this work, three HMDs were selected for further evaluation (along with an e-book reader), using International Space Station (ISS)-like maintenance procedures. Two evaluations were conducted in the Space Station Mockup and Trainer Facility (SSMTF) located at the NASA Johnson Space Center (building 9). The SSMTF is a full scale, medium fidelity replica of the pressurized portions of the ISS. It supports crew training such as ingress and egress, habitability, and emergency procedures. In each of the two evaluations, the participants performed two maintenance procedures. One maintenance procedure involved inspecting air filters in a life support system and replacing them with a clean filter if one were found to be contaminated. The second maintenance procedure focused on working in a confined space; specifically, pulling down a rack to inspect wiring configurations, and rewiring in a different pattern. The maintenance procedures were selected to assess mobility, tool use, and access to multiple document sources during task performance. That is, the participant had to move from rack to rack, use a wrench, a camera, etc., replace components, and refer to diagrams to complete tasks. A constraint was imposed that the ISS-like format of the procedures was to be retained, and not modified or optimized for the electronic device ("plug and play" approach). This was based on future plans to test with real procedures on ISS.

Ronald B Hoffman↗

Lithium-Ion Battery Life Model with Electrode Cracking and Early-Life Break-in Processes

This paper develops a physically justified reduced-order capacity fade model from accelerated calendar- and cycle-aging data for 32 lithium-ion (Li-ion) graphite/nickel-manganese-cobalt (NMC) cells. The large data set reveals temperature-, charge C-rate-, depth-of-discharge-, and state of charge (SOC)-dependent degradation patterns that would be unobserved in a smaller test matrix. Model structure is informed by incremental capacity analysis that shows loss of lithium inventory and cathode-material loss as the dominant capacity fade mechanisms. The model includes terms attributable to solid-electrolyte interface (SEI) growth, electrode cracking, cycling-driven acceleration of SEI growth, and "break-in" mechanisms that slightly decrease or increase available Li inventory early in life. The study explores what mathematical couplings of these mechanisms best describe calendar aging, cycle aging, and mixed calendar/cycle aging. Various approaches are discussed for extracting relevant stress factors from complex cycling profiles to predict lifetime during real-world battery loads using models trained on constant-current laboratory test results. The complexity of the present human-driven model identification process motivates future work in machine learning to more widely search and statistically discern the optimal model that correctly extrapolates capacity fade based on physical knowledge.

25 ENERGY STORAGE↗

A study of heavy precipitation events in Taiwan during 10-13 August, 1994: mesoscale model simulations

Heavy rainfall occurred over the western side of Taiwan's complex terrain from August 10 to 13, 1994 after Typhoon Doug moved northward from the East China Sea into Taiwan and on towards the Yellow Sea. On August 10, most of the rainfall fell over sloped areas. The heaviest daily rainfall totals were in excess of 200 mm over southwestern as well as central Taiwan. However, not much rainfall occurred over northern Taiwan. The lack of rainfall over northern Taiwan also occurred on August 11, 12 and 13. The larger rainfall amounts shifted westward from the sloped areas on August 10 toward lower terrain on August 11. On August 12 and 13, most of the higher rainfall amounts were found over the coastal area in southwestern Taiwan. Notably, about 300 to 400 mm per day fell over the coastal area in southwest Taiwan on August 12 and 13. The distribution of rainfall amount was different on August 10 and 11 (termed as Case 1) compared to August 12 and 13 (termed as Case 2). The environmental situation and precipitation characteristics are analyzed using EC/TOGA data, ground-based radar data, surface rainfall patterns, surface wind data, and upper air soundings. Chen at al. (2001) also categorized the precipitation pattern into two types, propagating and quasi-stationary. For the propagating type of precipitation, rainrates increased or remained the same as systems went from the plains to mountainous regions. With the quasi-stationary type of precipitation, however, rainrates decreased as precipitation propagated across the plains and into the mountains. The focus of this study is to understand what causes the h1aher amounts of rainfall over Taiwan, and what factors influence where the higher amounts of rainfall will occur, over sloped areas or over coastal areas.

Tao, W.-K.↗

Transcriptional networks underlying a primary ovarian insufficiency disorder in alligators naturally exposed to EDCs

Interactions between the endocrine system and environmental contaminants are responsible for impairing reproductive development and function. Despite the taxonomic diversity of affected species and attendant complexity inherent to natural systems, the underlying signaling pathways and cellular consequences are mostly studied in lab models. To resolve the genetic and endocrine pathways that mediate affected ovarian function in organisms exposed to endocrine disrupting contaminants in their natural environments, we assessed broad-scale transcriptional and steroidogenic responses to exogenous gonadotropin stimulation in juvenile alligators (Alligator missippiensis) originating from a lake with well-documented pollution (Lake Apopka, FL) and a nearby reference site (Lake Woodruff, FL). Here, we found that individuals from Lake Apopka are characterized by hyperandrogenism and display hyper-sensitive transcriptional responses to gonadotropin stimulation when compared to individuals from Lake Woodruff. Site-specific transcriptomic divergence appears to be driven by wholly distinct subsets of transcriptional regulators, indicating alterations to fundamental genetic pathways governing ovarian function. Consistent with broad-scale transcriptional differences, ovaries of Lake Apopka alligators displayed impediments to folliculogenesis, with larger germinal beds and decreased numbers of late-stage follicles. After resolving the ovarian transcriptome into clusters of co-expressed genes, most site-associated modules were correlated to ovarian follicule phenotypes across individuals. However, expression of two site-specific clusters were independent of ovarian cellular architecture and are hypothesized to represent alterations to cell-autonomous transcriptional programs. Collectively, our findings provide high resolution mapping of transcriptional patterns to specific reproductive function and advance our mechanistic understanding regarding impaired reproductive health in an established model of environmental endocrine disruption.

59 BASIC BIOLOGICAL SCIENCES↗

AGGREGATE: dAta-driven modelinG preservinG contRollable dEr for outaGe mAnagemenT and rEsiliency (Final Report)

The AGGREGATE project team successfully developed and validated various modules for outage management. Brief summaries of each module are provided to showcase their strength for outage management and restoration for a distribution system with a high penetration of connected distribution energy resources (DERs). In recent years, inverter-based DERs have been widely deployed in distribution system. A most of behind-the-meter (BTM) solar power generation is not visible to the utility. The data-driven DER and load estimation modules are using machine learning (ML) and artificial intelligence (AI) to manage this issue, which provides an opportunity for distribution system operators (DSOs) to operate systems and make decisions in real-time for a distribution system with a high penetration of DERs deployed. Also, the estimated DER and true load can be further leveraged in network aggregation and cold-load pick up estimation for reducing the computing complexity and providing for fast restoration. After load demand and DER power generations have been estimated, the information will support topology and state estimation (SE). The topology estimation module demonstrated the viability of mixed integer linear programming (MILP) formulation to estimate the most likely operational radial topology and outage sections using power flow measurements, historical/estimated load and DERs data and smart meter ping measurements. Formulation includes continuous (power flow, load and DERs data) and binary measurements (smart meter ping measurements) in a single formulation. Errors in continuous data and binary data are modeled as normal distribution and Bernoulli distribution, respectively. In the future distribution grid, the power injection from controllable DERs will be essential for efficient and resilient grid operation. However, determining the optimal DER injections and restoration actions is dependent on knowledge of the system states. State estimation (SE), already the cornerstone of transmission energy management systems, will become commonplace in distribution management systems as more measurements become available from deployment of automated metering infrastructure (AMI). Observability analysis is the first step in SE, as it determines the sufficiency of the available measurements for accurately estimating the current system states. A new type of pseudo-measurement called a Correlational Measurement (CM) is introduced in this module, to enhance the observability of the system to enable more accurate SE. CMs encapsulate knowledge of correlation between demand patterns for similar classes of loads as well as injection patterns for same-technology renewable DERs. During grid contingency scenarios, DERs have been traditionally disconnected, without any fault ride-through capabilities. However, with new regulations and better technology, it is feasible for these resources to contribute to the grid’s restoration after an adverse event and hence enhance resilience. The controllability module proposes a two-step restoration scheme for the power system restoration process by leveraging additional degrees of freedom in power electronics interfaced DERs for mitigating voltage problems. In a resilience mode without the utility system, the distribution grid relies on DERs to serve critical load. In such a severe event with multiple faults on the distribution feeders, actuation of various protective devices (PDs) divides the distribution system into electrical islands. The undetected actuated PDs due to fault current contributions from DERs can delay the restoration process, thereby reducing the system resilience. The Advanced Outage Management (AOM) and the Advanced Feeder Restoration (AFR) modules developed in this project provide improved system resilience with multiple DERs. AOM identifies the faulted sections and actuated PDs in a distribution system with DERs by incorporating smart meter data. The most credible outage scenario including fault locations, PD actuations, and fault indicator (FI) failures is identified by a set of binary integer linear programming incorporating hypotheses. The AFR module serves to restore a distribution system with available energy resources taking into consideration the availability of utility sources and DERs. By partitioning the system into islands, critical load will be served with the available generation resources within islands based on the solution of a MILP. When the utility systems become available, the optimal path will be determined by a spanning tree search algorithm that reconnects these islands back to substations and restores the remaining load. The transmission and distribution (T&D) co-simulation module was used to validate the effect of a control action performed on the distribution side assets as it propagates to the transmission side. This ensures that the control action performed results in a feasible operating point on both the transmission and the distribution system. In addition to validation, the team used the T&D co-simulation module to demonstrate how distribution system assets can be used to mitigate issues on the transmission system. Specifically, the team demonstrated that appropriate switching operations on the distribution side can alleviate the line overload condition on the transmission side without causing new operational constraint violations.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Chemical Bonding Governs Complex Magnetism in MnPt 5 P

Subtle changes in chemical bonds may result in dramatic revolutions in magnetic properties in solid-state materials. MnPt 5 P, a derivative of the rare-earth-free ferromagnetic MnPt 5 As, was discovered and is presented in this work. Specifically, MnPt 5 P was synthesized, and its crystal structure and chemical composition were characterized by X-ray diffraction as well as energy-dispersive X-ray spectroscopy. Accordingly, MnPt 5 P crystallizes in the layered tetragonal structure with the space group P4/mmm (No. 123), in which the face-shared Mn@Pt 12 polyhedral layers are separated by P layers. In contrast to the ferromagnetism observed in MnPt 5 As, the magnetic properties measurements on MnPt 5 P show antiferromagnetic ordering occurs at ~188 K with a strong magnetic anisotropy in and out of the ab-plane. Moreover, a spin-flop transition appears when a high magnetic field is applied. An A-type antiferromagnetic structure was obtained from the analysis of powder neutron diffraction (PND) patterns collected at 150 and 9 K. Calculated electronic structures imply that hybridization of Mn-3d and Pt-5d orbitals is critical for both the structural stability and observed magnetic properties. Semiempirical molecular orbitals calculations on both MnPt 5 P and MnPt 5 As indicate that the lack of 4p character on the P atoms at the highest occupied molecular orbital (HOMO) in MnPt 5 P may cause the different magnetic behavior in MnPt 5 P compared to MnPt 5 As. The discovery of MnPt 5 P, along with our previously reported MnPt5As, parametrizes the end points of a tunable system to study the chemical bonding which tunes the magnetic ordering from ferromagnetism to antiferromagnetism with the strong spin–orbit coupling (SOC) effect.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Design and Development of Aerogel-Based Antennas for Aerospace Applications: A Final Report to the NARI Seedling

As highly porous solids possessing low density and low dielectric permittivity combined with good mechanical properties, polyimide (PI) aerogels offer great promise as an enabling technology for lightweight aircraft antenna systems. While they have been aggressively explored for thermal insulation, barely any effort has been made to leverage these materials for antennas or other applications that take advantage of their aforementioned attributes. In Phase I of the NARI Seedling Project, we fabricated PI aerogels with properties tailored to enable new antenna concepts with performance characteristics (wide bandwidth and high gain) and material properties (low density, environmental stability, and robustness) superior to the state of practice (SOP). We characterized electromagnetic properties, including permittivity, reflectivity, and propagation losses for the aerogels. Simple, prototype planar printed circuit patch antennas from down-selected aerogel formulations were fabricated by molding the aerogels to net shapes and by gold-metalizing the pattern onto the templates via electron beam evaporation in a clean room environment. These aerogel based antennas were benchmarked against current antenna SOP, and exhibited both broader bandwidth and comparable or higher gain performance at appreciably lower mass. Phase II focused on the success of the Phase I results pushing the PI aerogel based antenna technology further by exploring alternative antenna design (i.e., slot coupled antennas) and by examining other techniques for fabricating the antennas including ink jet printing with the goal of optimizing antenna performance and simplifying production. We also examined new aerogel formulations with better moisture and solvent resistance to survive processing conditions. In addition, we investigated more complex antenna designs including passive phased arrays such as 2x4 and 4x8 element arrays to assess the scalability of the aerogel antenna concept. Furthermore, we explored the possibility of developing these arrays in thin, flexible form to make conformable antennas.

insulation↗

Pluto and Charon Seen with the New Horizons Spacecraft

After nearly a decade en route, New Horizons flew through the Pluto system in July 2015. The encounter hemisphere of Pluto shows ongoing surface geological activity centered on a vast basin (Sputnik Planum [SP]*) containing a thick layer of volatile ices with a crater retention age no greater than approximately 10 Ma. Surrounding terrains show active glacial flow, apparent transport and rotation of large buoyant water-ice crustal blocks, and pitting, likely by sublimation erosion and/or collapse. Also seen are constructional mounds with central depressions, and ridges with complex bladed textures. Pluto has ancient cratered terrains up to approximately 4 Ga old that are fractured and mantled, and perhaps eroded by glacial processes. Charon does not appear to be currently active, but experienced major tectonism and resurfacing nearly 4 Ga ago. Imaging spectrometer observations of Pluto reveal the encounter hemisphere to be dominated by volatile ices of N2, CO, and CH4, along with non-volatile components that include H2O and tholins. The most volatile of Pluto's ices (N2 and CO) are especially prevalent in the western half of Tombaugh Regio (TR), and the strikingly flat Sputnik Planum basin, which lies a few km below surrounding elevations. The high mobility of N2 and CO ices enables SP's surface to refresh itself sufficiently rapidly that no impact craters are seen there. This likely occurs through a combination of solid state convective overturning and sublimation/ condensation that produces regular patterns of pits and ridges on scales of 102 to 103 m. In many areas, CH4 appears to favor topographically high regions. Its propensity to condense on ridges could play a role in forming the bladed terrain seen in Tartarus Dorsa. H2O can be discerned across much of Cthulhu Regio, and also in a few isolated spots. In many regions, H2O ice is associated with reddish tholin coloration. Pluto's atmosphere was probed with the radio science experiment (REX) and the Alice UV spectrometer, as well as imaging at high phase angles. The surface pressure, due mostly to N2, is approximately 11 microbars. Extensive multiple haze layers are seen in the images. Alice has detected hydrocarbons in addition to CH4 in the atmosphere. Since both are inert, H2O ice and tholin could have similar geological behaviors on Pluto, possibly including aeolian transport or mobilization by volatile ice glaciation. While Pluto's H2O ice is sculpted and at least partially veiled by more volatile ices, Charon's heavily cratered H2O ice is exposed globally. H2O ice spectral bands characteristic of crystalline ice are seen everywhere on the encounter hemisphere. Charon's north polar region is strikingly red, possibly the result of the unique thermal environment of Charon's poles, which become exceptionally cold during the long, dark winters. Extremely cold regions on Charon' could cold trap gases expanding outward from Pluto as ices, and thereby subject them to rapid radiolytic processing. Charon also exhibits a weak NH3 absorption band over most or all of its surface, with small local concentrations. Detailed results of the radio science, small satellite, particles and plasma, and atmosphere investigations are in press.

Pluto↗

Arctic Shrub Expansion, Plant Functional Trait Variation, and Effects on Belowground Carbon Cycling (Final Technical Report)

Terrestrial ecosystems are undergoing dramatic changes in response to climate warming, and these changes are expected to feedback to the atmosphere, potentially altering the trajectory of future climate change. Feedbacks from Arctic ecosystems are a major concern because the Arctic is projected to warm significantly in the 21 st century and because >50% of global belowground organic carbon is stored in permafrost and overlying soils. Warming-driven release of this carbon could drastically increase atmospheric greenhouse gas concentrations and accelerate climate warming. Plant communities are also responding to warming, as evidenced by the widely documented increase in woody-shrub growth and “greening” across much of the Arctic tundra biome. This vegetation shift may offset or amplify warming by altering carbon cycling. The direction and magnitude of shrub effects remain highly uncertain, however, due to limited understanding of the consequences of shrub expansion for belowground carbon cycling and simplification of these relationships in models. The major shrubs expanding in the Arctic (Betula, Salix, and Alnus) vary widely with respect to aboveground and belowground traits (e.g., tissue production and chemistry, rooting depth, microbial symbionts), and may also exhibit substantial intraspecific variation in these traits in response to environmental conditions. Such variation is likely to have profound implications for soil carbon cycling. The overarching goal of this project was to improve process-based understanding of the influence of shrub expansion on carbon cycling to enable improved representation of carbon dynamics in ecosystem and Earth system models. We investigated how plant functional traits vary among shrub genera, respond to environmental conditions, and affect belowground carbon and nutrient cycling by quantifying relationships among functional traits and biogeochemical cycling along edaphic gradients nested within a climate gradient in the Alaskan tundra. We found consistent differences in leaf and root traits among shrub genera and between shrubs and a widespread sedge species, indicating diverse nutrient acquisition strategies and belowground impacts among different arctic shrubs. We also found striking differences in trait values among individuals within the same species or genera within sites. Soil parameters were more important than climate parameters for predicting size and leaf trait variation, and root trait responses were less dependent on climate overall. For all but one root trait, including parameters representing aboveground traits improved the predictive ability of models. These results demonstrate that tundra shrub traits vary considerably at local scales and soil factors drive this variation, especially belowground. Furthermore, leveraging information about aboveground traits and soil conditions can improve predictions of how belowground traits will respond to climate change. Despite these differences, soil carbon and nitrogen pools in the active layer did not vary among plots dominated by different shrub or sedge genera. Instead, pool sizes generally decreased from warmer to colder sites, consistent with a productivity gradient. Patterns of isotopic N composition indicate that shrubs tighten nitrogen cycling via nitrogen resorption or immobilization of shrub litter. Overall, these results suggest that further identifying the specific shrub genera in the tundra landscape will ultimately provide better predictions of belowground dynamics across the changing arctic. We also performed simulation experiments with the Terrestrial Ecosystem Model (TEM) incorporated in the Predictive Ecosystem Analyzer (PEcAn) framework, treats model parameters as probability distributions, estimates parameters based on a synthesis of available field data, and then quantifies both model sensitivity and uncertainty to a given parameter or suite of parameters. We performed simulations across different types of tundra, including shrub tundra. One key finding was that both model sensitivity and uncertainty to a given parameter could vary within the same type of tundra, but in a different geographical location, such as over the climate gradient of shrub tundra described above. We organized a special session at the annual meeting of the Ecological Society of America in August 2019 to disseminate our results, refine recommendations for model improvement, and initiate collaborations to implement these recommendations in existing models of tundra carbon dynamics at ecosystem to Earth system scales. Our results support DOE near-term priorities by providing mechanistic insights into the role of vegetation change in the terrestrial carbon cycle in a region that is inadequately represented in Earth system models. Current models reduce the complexity of Arctic vegetation to a small number of plant functional types (PFTs). This approach implicitly assumes that each PFT represents the average ecological function of its constituent species, thus ignoring the effects of trait variation on biogeochemical cycling and potentially leading to large uncertainty in the sign and magnitude of ecosystem feedbacks to climate. By quantifying variation of plant functional traits across broad gradients of climatic and edaphic conditions and elucidating the linkages of such variation with carbon and nutrient cycling, our results illustrate the need and create a foundation for further developing trait-based modeling approaches that allow the traits of PFTs to vary as a function of environmental conditions. These approaches should improve the capacity of simulation models to offer insights into ecosystem carbon dynamics associated with novel plant communities in a rapidly changing Arctic.

54 ENVIRONMENTAL SCIENCES↗

Scanning Quantum Cryogenic Atom Microscope

Microscopic imaging of local magnetic fields provides a window into the organizing principles of complex and technologically relevant condensed-matter materials. However, a wide variety of intriguing strongly correlated and topologically nontrivial materials exhibit poorly understood phenomena outside the detection capability of state-of-the-art high-sensitivity high-resolution scanning probe magnetometers. We introduce a quantum-noise-limited scanning probe magnetometer that can operate from room-to-cryogenic temperatures with unprecedented dc-field sensitivity and micron-scale resolution. The Scanning Quantum Cryogenic Atom Microscope (SQCRAMscope) employs a magnetically levitated atomic Bose-Einstein condensate (BEC), thereby providing immunity to conductive and blackbody radiative heating. The SQCRAMscope has a field sensitivity of 1.4 nT per resolution-limited point (approximately 2 μm) or 6 nT/√Hz per point at its duty cycle. Furthermore, compared to point-by-point sensors, the long length of the BEC provides a naturally parallel measurement, allowing one to measure nearly 100 points with an effective field sensitivity of 600 pT/√Hz for each point during the same time as a point-by-point scanner measures these points sequentially. Moreover, it has a noise floor of 300 pT and provides nearly 2 orders of magnitude improvement in magnetic flux sensitivity (down to 10 -6 Φ 0 /√Hz) over previous atomic probe magnetometers capable of scanning near samples. These capabilities are carefully benchmarked by imaging magnetic fields arising from microfabricated wire patterns in a system where samples may be scanned, cryogenically cooled, and easily exchanged. We anticipate the SQCRAMscope will provide charge-transport images at temperatures from room temperature to 4 K in unconventional superconductors and topologically nontrivial materials.

74 ATOMIC AND MOLECULAR PHYSICS↗

Graphical User Interface Development for Representing Air Flow Patterns

In the Turbine Branch, scientists carry out experimental and computational work to advance the efficiency and diminish the noise production of jet engine turbines. One way to do this is by decreasing the heat that the turbine blades receive. Most of the experimental work is carried out by taking a single turbine blade and analyzing the air flow patterns around it, because this data indicates the sections of the turbine blade that are getting too hot. Since the cost of doing turbine blade air flow experiments is very high, researchers try to do computational work that fits the experimental data. The goal of computational fluid dynamics is for scientists to find a numerical way to predict the complex flow patterns around different turbine blades without physically having to perform tests or costly experiments. When visualizing flow patterns, scientists need a way to represent the flow conditions around a turbine blade. A researcher will assign specific zones that surround the turbine blade. In a two-dimensional view, the zones are usually quadrilaterals. The next step is to assign boundary conditions which define how the flow enters or exits one side of a zone. way of setting up computational zones and grids, visualizing flow patterns, and storing all the flow conditions in a file on the computer for future computation. Such a program is necessary because the only method for creating flow pattern graphs is by hand, which is tedious and time-consuming. By using a computer program to create the zones and grids, the graph would be faster to make and easier to edit. Basically, the user would run a program that is an editable graph. The user could click and drag with the mouse to form various zones and grids, then edit the locations of these grids, add flow and boundary conditions, and finally save the graph for future use and analysis. My goal this summer is to create a graphical user interface (GUI) that incorporates all of these elements. I am writing the program in Java, a language that is portable among platforms, because it can run on different operating systems such as Windows and Unix without having to be rewritten. I had no prior experience of programming in Java at the start of my internship; I am continuously learning as I create the program. I have written the part of the program that enables a user to draw several zones, edit them, and store their locations. The next phase of my project is to allow the user to click on the side of a zone and create a boundary condition for it. A previous intern wrote a program that allows the user to input boundary conditions. I can integrate the two programs to create a larger, more usable program. After that, I will develop a way for the user to save the graph for future reference. Another eventual goal is to make the GUI capable of creating three-dimensional zones as well. Researchers such as my mentor, Dr. David Ashpis, need a quick, user-friendly

Chaudhary, Nilika↗

Temporal Patterns in Soil Redox Potential Vary Across a Freshwater Coastal Delta

Widespread and persistent flooding is submerging coastal ecosystems, particularly along the Louisiana Gulf coast, where flooding results from the compounding effects of ground subsidence and rising sea level. Restoration projects aim to mitigate land loss by diverting sediment loads from rivers into degraded areas to increase ground elevation. To predict how coastal ecosystems will change over time in response to projected changes in relative sea level and restoration, it is necessary to understand how subsurface biogeochemical processes respond to dynamic hydrologic forcings. Here, this study evaluates how environmental parameters that integrate biogeochemical processes vary with water table fluctuations in the freshwater Wax Lake Delta (WLD) in Louisiana, USA, where water diversions have formed one of the only active deltas along the coast. High‐frequency observations of water level, soil redox potential, specific conductance and pH were made for 1 year along elevation transects located on the older, proximal and younger, distal ends of a deltaic island. Redox responded rapidly to changing water tables, with fluctuations occurring primarily in shallow soils (< 20 cm) and at higher elevations. Deeper soils and those at lower elevation remained inundated and reduced. Semi‐diurnal tidal fluctuations were pronounced in younger, distal soils, presumably due to rapid groundwater exchange with the river channel. Tidal signals were muted in older soils that instead exhibited seasonal variability associated with river discharge and evapotranspiration. Although much of the delta sediments are persistently reducing and anoxic, redox fluctuations in the natural levees that border the deltaic islands likely drive high rates of biogeochemical activity. Evaluating how hydrology drives the frequency and duration of redox fluctuations provides a basis for understanding how biogeochemical processes might vary with complex hydrological interactions in coastal systems.

Herndon, Elizabeth [Oak Ridge National Laboratory ↗

Enhancing Network Visibility and Security through Tensor Analysis

The increasing size, variety, rate of growth and change, and complexity of network data has warranted advanced network analysis and services. Tools that provide automated analysis through traditional or advanced signature-based systems or machine learning classifiers suffer from practical difficulties. These tools fail to provide comprehensive and contextual insights into the network when put to practical use in operational cyber security. In this paper, we present an effective tool for network security and traffic analysis that uses high-performance data analytics based on a class of unsupervised learning algorithms called tensor decompositions. The tool aims to provide a scalable analysis of the network traffic data and also reduce the cognitive load of network analysts and be network-expert-friendly by presenting clear and actionable insights into the network. With this being said, In this paper, we demonstrate the successful use of the tool in two completely diverse operational cyber security environments, namely, (1) security operations center (SOC) for the SCinet network at the SuperComputing (SC) Conference in 2016 and 2017 and (2) Reservoir Labs’ Local Area Network (LAN). In each of these environments, we produce actionable results for cyber security specialists including (but not limited to) (1) finding malicious network traffic involving internal and external attackers using port scans, SSH brute forcing, and NTP amplification attacks, (2) uncovering obfuscated network threats such as data exfiltration using DNS port and using ICMP traffic, and (3) finding network misconfiguration and performance degradation patterns.

97 MATHEMATICS AND COMPUTING↗

Solid Freeform Fabrication of Composite-Material Objects

Composite solid freeform fabrication (C-SFF) or composite layer manufacturing (CLM) is an automated process in which an advanced composite material (a matrix reinforced with continuous fibers) is formed into a freestanding, possibly complex, three-dimensional object. In CLM, there is no need for molds, dies, or other expensive tooling, and there is usually no need for machining to ensure that the object is formed to the desired net size and shape. CLM is a variant of extrusion-type rapid prototyping, in which a model or prototype of a solid object is built up by controlled extrusion of a polymeric or other material through an orifice that is translated to form patterned layers. The second layer is deposited on top of the first layer, the third layer is deposited on top of the second layer, and so forth, until the stack of layers reaches the desired final thickness and shape. The elements of CLM include (1) preparing a matrix resin in a form in which it will solidify subsequently, (2) mixing the fibers and matrix material to form a continuous pre-impregnated tow (also called "towpreg"), and (3) dispensing the pre-impregnated tow from a nozzle onto a base while moving the nozzle to form the dispensed material into a patterned layer of controlled thickness. When the material deposited into a given layer has solidified, the material for the next layer is deposited and patterned similarly, and so forth, until the desired overall object has been built up as a stack of patterned layers. Preferably, the deposition apparatus is controlled by a computer-aided design (CAD) system. The basic CLM concept can be adapted to the fabrication of parts from a variety of matrix materials. It is conceivable that a CLM apparatus could be placed at a remote location on Earth or in outer space where (1) spare parts are expected to be needed but (2) it would be uneconomical or impractical to store a full inventory of spare parts. A wide variety of towpregs could be prepared and stored on spools until needed. Long-shelf-life towpreg materials suitable for such use could include thermoplastic-coated carbon fibers and metal-coated SiC fibers. When a spare part was needed, the part could be fabricated by CLM under control by a CAD data file; thus, the part could be built automatically, at the scene, within hours or minutes.

Wang, C. Jeff↗

A gradient-based deep neural network model for simulating multiphase flow in porous media

We report simulation of multiphase flow in porous media is crucial for the effective management of subsurface energy and environment-related activities. The numerical simulators used for modeling such processes rely on spatial and temporal discretization of the governing mass and energy balance partial-differential equations (PDEs) into algebraic systems via finite-difference/volume/element methods. These simulators usually require dedicated software development and maintenance, and suffer low efficiency from a runtime and memory standpoint for problems with multi-scale heterogeneity, coupled-physics processes or fluids with complex phase behavior. Therefore, developing cost-effective, data-driven models can become a practical choice, and in this work, we choose deep learning approaches as they can handle high dimensional data and accurately predict state variables with strong nonlinearity. In this paper, we describe a gradient-based deep neural network (GDNN) constrained by the physics related to multiphase flow in porous media. We tackle the nonlinearity of flow in porous media induced by rock heterogeneity, fluid properties, and fluid-rock interactions by decomposing the nonlinear PDEs into a dictionary of elementary differential operators. We use a combination of operators to handle rock spatial heterogeneity and fluid flow by advection. Since the augmented differential operators are inherently related to the physics of fluid flow, we treat them as first principles prior knowledge to regularize the GDNN training. We use the example of pressure management at geologic CO 2 storage sites, where CO 2 is injected in saline aquifers and brine is produced, and apply GDNN to construct a predictive model that is trained with physics-based simulation data and emulates the physics process. We demonstrate that GDNN can effectively predict the nonlinear patterns of subsurface responses, including the temporal and spatial evolution of the pressure and saturation plumes. We also successfully extend the GDNN to convolutional neural network (CNN), namely gradient-based CNN (GCNN), and validate its capability to improve the prediction accuracy. GDNN has great potential to tackle challenging problems that are governed by highly nonlinear physics and enable the development of data-driven models with higher fidelity.

42 ENGINEERING↗

Characteristics of the field-aligned current system in the nighttime sector during auroral substorms

Fujii et al. (1994) obtained characteristics of the electrodynamic parameters, that is, field-aligned currents, electric fields, and electron precipitation, which are associted with auroral substorm events in the nighttime sector, through a unique analysis that places the ionospheric measurements of these parameters into the context of a generic substorm determined from global auroral images. In this paper we investigate in considerably more detail the characteristics of the field-aligned currents using data from the same set of passes as the previuos study. We show for the first time that the net upward field-aligned currents throughout the surge and surge horn are sufficient to account for most if not all of the converging currents of the auroral electrojets. Current densities are largest in the surge and surge horn. Current region continuity does not appear to exist across the substorm bulge region. Much of the auroral substorm field-aligned current is composed of filamentary currents and finite current segments at large angles to each other. The westward electrojet may contain large gradients in intensity both in local time and latitude due to sets of localized field-aligned currents. The net downward current for several hours to the west of the surge is insufficient to account for the eastward electrojet, consistent with the concept that this electrojet originates primarily on the dayside. Our pattern of field-aligned currents associated with the surge has common features and also differs significantly from the patterns previously derived from data from radars and ground-based magnetometer arrays. Our pattern is considerably more complex, probably due to the much higher resolution in latitude of the satellite data. It is also larger in area, since our average substorm is much larger than those pertaining to the previous patterns, giving a substorm wedge considerably wider than that obtained from the radar and array data.

Hoffman, R. A.↗