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DOE OSTI2021

Correlation of Early-Stage Growth Process Conditions with Dislocation Evolution in MOCVD-Based GaP/Si Heteroepitaxy

To identify the complex relationships between early-stage growth processes and the resultant defect microstructure in GaP/Si heteroepitaxy, a holistic study of several key metal-organic chemical vapor deposition (MOCVD) parameters was conducted, focusing on Si surface preparation and GaP atomic layer epitaxy (ALE) based nucleation processes. Here, crystalline defects related to the lattice mismatch and/or interfacial heterovalency, namely misfit dislocations (MD), threading dislocations (TD), and stacking fault pyramids (SFP), were quantitatively characterized via electron channeling contrast imaging (ECCI) and correlated against the different process variations. Choice of Si surface preparation method between the two examined (dilute SiH4 annealing versus Si2H6 based homoepitaxy) had little impact on resultant GaP film morphology and defect content, whereas differing GaP ALE nucleation conditions produced much more substantial changes. In particular, the initial precursor species (tert-butylphosphine versus triethygallium) and ALE cycle purge times both yielded significant influence over threading dislocation densities (TDD) in thin (100 nm), post-critical thickness GaP/Si films, with TDD spanning two orders of magnitude, from 6.7×10 7 cm -2 to 7.1×10 5 cm -2 , depending on the specific process conditions employed. SFP densities were also found to follow a similar trend, ranging from 2.0×10 7 cm -2 to 1.8×10 5 cm -2 , but with no apparent causal relationship between SFP density and TDD. To help explain the dramatic differences observed, detailed, large-area MD network characterization was used to provide statistically-relevant quantitative analyses of the critical dislocation dynamics (introduction rates and glide velocities) associated with the different process variants. These extracted values are then correlated against the ALE process variants to provide insight into the potential mechanistic roles of the different growth processes.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Reversible Physical Gelation of Thermotropic Liquid Crystals Driven by Nanoplate Self-Assembly

Physically gelled soft materials, driven by the self-assembly of low-molecular-mass gelators (LMGs), have emerged as a platform for designing advanced gels that exhibit reversible gelation and property tunability. Liquid crystal (LC) gels are of great interest due to their supramolecular orderings as gel hosts and their enhanced electro-optical properties. In this study, we demonstrate the physical gelation of a nematic LC driven by nanoplate self-assembly, expanding the concept of gelators from small molecules to nanoparticles. These nanoplates are functionalized with promesogenic ligands and form a fibrillar network in LCs with face-to-face interplate stacking, resembling LMGs. The critical gelation volume fraction in the tilt test is only 0.14 v %, comparable to values reported for LMGs. Rheological analyses confirm viscoelastic properties characteristic of gelation. In situ small-angle X-ray scattering (SAXS) characterizes the formation of nanoplate networks in the LC with decreasing temperature, wherein LC mesogens become trapped in pores. Molecular dynamics (MD) simulations reveal that the interaction between ligand-coated nanoplates and LC-forming mesogens induces a multidomain LC structure, increasing friction between LC domains and stabilizing the gel. This study establishes direct relationships among molecular interactions, nanostructures, and mechanical properties in physically gelled LCs. In conclusion, the findings inspire the future gelator design of both LMGs and nanoplates, with potential applicability in bioscaffold engineering and liquid crystalline nanocomposites.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Predictive scale-bridging simulations through active learning

Throughout computational science, there is a growing need to utilize the continual improvements in raw computational horsepower to achieve greater physical fidelity through scale-bridging over brute-force increases in the number of mesh elements. For instance, quantitative predictions of transport in nanoporous media, critical to hydrocarbon extraction from tight shale formations, are impossible without accounting for molecular-level interactions. Similarly, inertial confinement fusion simulations rely on numerical diffusion to simulate molecular effects such as non-local transport and mixing without truly accounting for molecular interactions. With these two disparate applications in mind, we develop a novel capability which uses an active learning approach to optimize the use of local fine-scale simulations for informing coarse-scale hydrodynamics. Our approach addresses three challenges: forecasting continuum coarse-scale trajectory to speculatively execute new fine-scale molecular dynamics calculations, dynamically updating coarse-scale from fine-scale calculations, and quantifying uncertainty in neural network models.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

Active learning of neural network potentials for rare events

Developing an automated active learning framework for Neural Network Potentials, focusing on accurately simulating bond-breaking in hexane chains through steered molecular dynamics sampling and assessing model transferability.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

Controlling swelling in mixed transport polymers through alkyl side-chain physical cross-linking

Semiconducting conjugated polymers bearing glycol side chains can simultaneously transport both electronic and ionic charges with high charge mobilities, making them ideal electrode materials for a range of bioelectronic devices. However, heavily glycolated conjugated polymer films have been observed to swell irreversibly when subjected to an electrochemical bias in an aqueous electrolyte. The excessive swelling can lead to the degradation of their microstructure, and subsequently reduced device performance. An effective strategy to control polymer film swelling is to copolymerize glycolated repeat units with a fraction of monomers bearing alkyl side chains, although the microscopic mechanism that constrains swelling is unknown. Here we investigate, experimentally and computationally, a series of archetypal mixed transporting copolymers with varying ratios of glycolated and alkylated repeat units. Experimentally we observe that exchanging 10% of the glycol side chains for alkyl leads to significantly reduced film swelling and an increase in electrochemical stability. Through molecular dynamics simulation of the amorphous phase of the materials, we observe the formation of polymer networks mediated by alkyl side-chain interactions. When in the presence of water, the network becomes increasingly connected, counteracting the volumetric expansion of the polymer film.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Overview of Liquid-Metal PFC R&D at the University of Illinois Urbana-Champaign

The design and implementation of future flowing liquid-lithium plasma-facing components (LLPFCs) will be dependent on several factors. Of course, one of the most important is the need to be able to deal with high heat fluxes incident on the surface of the LLPFCs, but there are also several other important liquid-metal behaviors that have been identified for their critical impact on the feasibility of a LLPFC. One of these is the ability to constantly wet 100% of the plasma-facing component area and the best way to achieve that. Another key point is knowing and understanding the erosion and corrosion of the surfaces subject to a flowing liquid-lithium system and the ability for hydrogen and helium uptake by the system. The Center for Plasma Material Interactions (CPMI) has been tasked with looking at these various issues. The Mock-up Entry module for EAST device was used to investigate wetting and erosion effects and to design a suitable distribution and collection system with a liquid-lithium loop. The vapor shielding effects of lithium on the surface were also modeled and studied. A model coupling CRANE, an open-source global reaction network solver, and Zapdos, a plasma transport solver, is being developed to better understand the dynamics of the vapor cloud. Experiments on the Magnum-PSI at the Dutch Institute for Fundamental Energy Research have been carried out to study the vapor shielding effect and obtain experimental benchmarks to verify the model. Also, initial experiments using the Hybrid Illinois Device for Research and Applications have been performed to understand the pumping effects of lithium on helium. Experiments with a drop of liquid lithium (~100 mg) into a helium plasma have shown the ability of lithium to take out the cold recycling helium gas as well as hydrogen and oxygen impurity gases. The improvement in plasma performance was significant, and further understanding of this effect will have impacts on how future LLPFCs will be designed. Further investigation into the exact mechanism for helium pumping by lithium needs to be performed in the future. Finally, this paper presents a summary of the results obtained at the CPMI.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2021

EdgeAI: How to Use AI to Collect Reliable and Relevant Watershed Data

Focal Area(s): Focal areas are on data acquisition and assimilation enabled by AI, advanced methods including experimental/network design/optimization, unsupervised learning (including deep learning), and hardware-related efforts involving AI (e.g., edge computing). Science Challenge: The transformational science challenge that we address is the following: – Ensuring, in near real-time, that the data collected from distributed sensor networks is accurate and contains useful information to identify, quantify, and predict watershed and ecosystem dynamic responses to short- and long-term perturbations.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2023

Robust Real-Time Modeling of Distribution Systems with Data-Driven Grid-Wise Observability (Final Technical Report)

The overall objective of this project is to leverage existing and emerging sensor measurements to develop data-driven observability enhancement algorithms as well as robust state estimation and parameter identification techniques to enable real-time grid-wise monitoring and modeling of loads and distributed energy resources (DERs). The project resulted in a holistic framework with the following key components: 1) data-driven and machine learning-based grid-edge visibility enhancement, 2) robust branch-current-based state estimation (BCSE), and 3) robust real-time steady-state and dynamic-state modeling of loads and DERs. The research outcomes have provided utility companies better network visibility, higher-fidelity load/DER models, and more accurate assessment of DERs’ impacts, thus, facilitating the integration of renewable energy sources. The synergistic collaborative project among Iowa State University (ISU), Argonne National Laboratory (ANL), Electric Power Research Center (EPRC), SIEMENS Industry, Alliant Energy, Cedar Falls Utilities (CFU), and Maquoketa Valley Electric Cooperative (MVEC) to leverage the team’s extensive expertise and experience in power distribution systems, state estimation, online modeling and identification, and DER integrations. The proposed frameworks have been verified with industry adopted software and attempted integrated with existing tool wherever possible

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2022

Optimizing radar scan strategies for tracking isolated deep convection using observing system simulation experiments

Abstract. Optimizing radar observation strategies is one of the most important considerations in pre-field campaign periods. This is especially true for isolated convective clouds that typically evolve faster than the observations captured by operational radar networks. This study investigates uncertainties in radar observations of the evolution of the microphysical and dynamical properties of isolated deep convective clouds developing in clean and polluted environments. It aims to optimize the radar observation strategy for deep convection through the use of high-spatiotemporal cloud-resolving model simulations, which resolve the evolution of individual convective cells every 1 min, coupled with a radar simulator and a cell tracking algorithm. The radar simulation settings are based on the Tracking Aerosol Convection Interactions ExpeRiment (TRACER) and Experiment of Sea Breeze Convection, Aerosols, Precipitation and Environment (ESCAPE) field campaigns held in the Houston, TX, area but are generalizable to other field campaigns focusing on isolated deep convection. Our analysis produces the following four outcomes. First, a 5–7 m s−1 median difference in maximum updrafts of tracked cells is shown between the clean and polluted simulations in the early stages of the cloud lifetimes. This demonstrates the importance of obtaining accurate estimates of vertical velocity from observations if aerosol impacts are to be properly resolved. Second, tracking of individual cells and using vertical cross section scanning every minute capture the evolution of precipitation particle number concentration and size represented by polarimetric observables better than the operational radar observations that update the volume scan every 5 min. This approach also improves multi-Doppler radar updraft retrievals above 5 km above ground level for regions with updraft velocities greater than 10 m s−1. Third, we propose an optimized strategy composed of cell tracking by quick (1–2 min) vertical cross section scans from more than one radar in addition to the operational volume scans. We also propose the use of a single-RHI (range height indicator) updraft retrieval technique for cells close to the radars, for which multi-Doppler radar retrievals are still challenging. Finally, increasing the number of deep convective cells sampled by such observations better represents the median maximum updraft evolution with sample sizes of more than 10 deep cells, which decreases the error associated with sampling the true population to less than 3 m s−1.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS1972

A solid state converter for measurement of aircraft noise and sonic boom

The problems inherent in present systems of instrumentation for measuring aircraft noise and sonic boom include limited frequency response, expensive connecting cables, sensitivity to cable length and type, high sensitivity to environmental conditions, and additional limitations of individual system components. Furthermore, differing requirements have resulted in the use of two different systems for aircraft noise and sonic boom measurements respectively. To alleviate these difficulties a unified system of instrumentation suitable for both types of measurements was developed. The system features a new solid state converter connected to a zero drive amplifier. The system was found insensitive to cable length and type up to at least 1000 ft and requires no impedance matching networks. The converter itself has flat frequency response from dc to 28 kHz (- 3 db), dynamic range of 72 db, and noise floor of 50 db in the band 22.4 Hz to 22.4 kHz.

Zuckerwar, A. J.↗

NASA NTRS1973

Flight investigation of a structural mode control system for the XB-70 aircraft

A flight investigation of a structural mode control system termed identical location of accelerometer and force (ILAF) was conducted on the XB-70-1 airplane. During the first flight tests, the ILAF system encountered localized structural vibration problems requiring a revision of the compensating network. After modification, successful structural mode control that did not adversely affect the rigid body dynamics was demonstrated. The ILAF system was generally more effective in supersonic than subsonic flight, because the conditions for which the system was designed were more nearly satisfied at supersonic speeds. The results of a turbulence encounter at a Mach number of 1.20 and an altitude of 9754 meters indicated that the ILAF system was effective in reducing the vehicle's response at this flight condition. An analytical study showed that the addition of a small canard to the modal suppression system would greatly improve the automatic control of the higher frequency symmetric modes.

Lock, W. P.↗

NASA NTRS1985

A discrete control model of PLANT

A model of the PLANT system using the discrete control modeling techniques developed by Miller is described. Discrete control models attempt to represent in a mathematical form how a human operator might decompose a complex system into simpler parts and how the control actions and system configuration are coordinated so that acceptable overall system performance is achieved. Basic questions include knowledge representation, information flow, and decision making in complex systems. The structure of the model is a general hierarchical/heterarchical scheme which structurally accounts for coordination and dynamic focus of attention. Mathematically, the discrete control model is defined in terms of a network of finite state systems. Specifically, the discrete control model accounts for how specific control actions are selected from information about the controlled system, the environment, and the context of the situation. The objective is to provide a plausible and empirically testable accounting and, if possible, explanation of control behavior.

Mitchell, C. M.↗

NASA NTRS1991

JPL 1990-3: A 5-nrad extragalactic source catalog based on combined radio interferometric observations

A combined analysis merges 17,000 Deep Space Network (DSN) Very Long Baseline Interferometric (VLBI) observations with 303,000 observations from the Crustal Dynamics Project (CDP) and the International Radio Interferometric Surveying (IRIS) project. Observations from the Radio Reference Frame Development (RRFD) and Time and Earth Motion Precision Observations (TEMPO) programs through late 1990 form the DSN VLBI data set. The combined analysis yields angular coordinates of extragalactic radio sources with a precision of a few nanoradians, as compared with 5 to 10 nrad precision for coordinates derived in the past solely from DSN data. The improvement in the combined analysis is due to the new Mark III DSN data, as well as to increased statistical strength from the large volume of observations from non-DSN experiments. Such a unified analysis is made possible by recent improvements in parameter estimation software efficiency. The terrestrial reference frame is based on joint VLBI experiments using both DSN and CDP antennas, and on specifying the coordinates of VLBI antennas in a proper geocentric coordinate system by means of Global Positioning System (GPS) collocation of VLBI, LLR, and SLR (Laser Ranging) sites.

Sovers, O. J.↗

NASA NTRS2000

A Tethered Formation Flying Concept for the SPECS Mission

The Sub-millimeter Probe of the Evolution of Cosmic Structure (SPECS) is a bold new mission concept designed to address fundamental questions about the Universe, including how the first stars formed from primordial material, and the first galaxies from pre-galactic structures, how the galaxies evolve over time, and what the cosmic history of energy release, heavy element synthesis, and dust formation is. Half of the luminosity and 98% of the post Big-Bang photons exit in the sub-millimeter range. The spectrum of our own Milky Way Galaxy shows this, and many galaxies have even more pronounced long-wavelength emissions. There can be no doubt that revolutionary science will be enabled when we have tools to study the sub-millimeter sky with Hubble- Space-Telescope-class resolution and sensitivity. Ideally, a very large telescope with an effective aperture approaching one kilometer in diameter would be needed to obtain such high quality angular resolution at these long wavelengths. However, a single aperture one kilometer in diameter would not only be very difficult to build and maintain at the cryogenic temperatures required for good seeing, but could actually turn out to be serious overkill. Because cosmic sub-millimeter photons are plentiful and the new detectors will be sensitive, the observations needed to address the questions posed above can be made with an interferometer using well established aperture synthesis techniques. Possibly as few as three 3-4 meter diameter mirrors flying in precision formation could be used to collect the light. To mitigate the need for a great deal of propellant, tethers may be needed as well. A spin-stabilized, tethered formation is a possible configuration requiring a more advanced form of formation flying controller, where dynamics are coupled due to the existence of the tethers between nodes in the formation network. The paper presents one such concept, a proposed configuration for a mission concept which combines the best features of structure, tethers and formation flying to meet the ambitious requirements necessary to make a future SPECS mission a success.

Quinn, David A.↗

NASA NTRS2008

Spaceborne Processor Array

A Spaceborne Processor Array in Multifunctional Structure (SPAMS) can lower the total mass of the electronic and structural overhead of spacecraft, resulting in reduced launch costs, while increasing the science return through dynamic onboard computing. SPAMS integrates the multifunctional structure (MFS) and the Gilgamesh Memory, Intelligence, and Network Device (MIND) multi-core in-memory computer architecture into a single-system super-architecture. This transforms every inch of a spacecraft into a sharable, interconnected, smart computing element to increase computing performance while simultaneously reducing mass. The MIND in-memory architecture provides a foundation for high-performance, low-power, and fault-tolerant computing. The MIND chip has an internal structure that includes memory, processing, and communication functionality. The Gilgamesh is a scalable system comprising multiple MIND chips interconnected to operate as a single, tightly coupled, parallel computer. The array of MIND components shares a global, virtual name space for program variables and tasks that are allocated at run time to the distributed physical memory and processing resources. Individual processor- memory nodes can be activated or powered down at run time to provide active power management and to configure around faults. A SPAMS system is comprised of a distributed Gilgamesh array built into MFS, interfaces into instrument and communication subsystems, a mass storage interface, and a radiation-hardened flight computer.

Chow, Edward T.↗

NASA NTRS2016

The Mexican Drought Atlas: Tree-Ring Reconstructions of the Soil Moisture Balance During the Late Pre-Hispanic, Colonial, and Modern Eras

Mexico has suffered a long history and prehistory of severe sustained drought. Drought over Mexico is modulated by ocean-atmospheric variability in the Atlantic and Pacific, raising the possibility for long-range seasonal climate forecasting, which could help mediate the economic and social impacts of future dry spells. The instrumental record of Mexican climate is very limited before 1920, but tree-ring chronologies developed from old-growth forests in Mexico can provide an excellent proxy representation of the spatial pattern and intensity of past moisture regimes useful for the analysis of climate dynamics and climate impacts. The Mexican Drought Atlas (MXDA) has been developed from an extensive network of 252 climate sensitive tree-ring chronologies in and near Mexico. The MXDA reconstructions extend from 1400 CE-2012 and were calibrated with the instrumental summer (JJA) self-calibrating Palmer Drought Severity Index (scPDSI) on a 0.5deg latitude/longitude grid extending over land areas from 14 to 34degN and 75-120degW using Ensemble Point-by-Point Regression (EPPR) for the 1944-1984 period. The grid point reconstructions were validated for the period 1920-1943 against instrumental gridded scPDSI values based on the fewer weather station observations available during that interval. The MXDA provides a new spatial perspective on the historical impacts of moisture extremes over Mexico during the past 600-years, including the Aztec Drought of One Rabbit in 1454, the drought of El Ano de Hambre in 1785-1786, and the drought that preceded the Mexican Revolution of 1909-1910. The El Nino/Southern Oscillation (ENSO) is the most important ocean-atmospheric forcing of moisture variability detected with the MXDA. In fact, the reconstructions suggest that the strongest central equatorial Pacific sea surface temperature (SST) teleconnection to the soil moisture balance over North America may reside in northern Mexico. This ENSO signal has stronger and more time-stable correlations than computed for either the Atlantic Multidecadal Oscillation or Pacific Decadal Oscillation. The extended Multivariate ENSO Index is most highly correlated with reconstructed scPDSI over northern Mexico, where warm events favor moist conditions during the winter, spring, and early summer. This ENSO teleconnection to northern Mexico has been strong over the past 150 years, but it has been comparatively weak and non-stationary in the MXDA over central and southern Mexico where eastern tropical Pacific and Caribbean/tropical Atlantic SSTs seem to be more important. The ENSO teleconnection to northern Mexico is weaker in the available instrumental PDSI, but analyses based on the millennium climate simulations with the Community Earth System Model suggest that the moisture balance during the winter, spring, and early summer over northern Mexico may indeed be particularly sensitive to ENSO forcing. Nationwide drought is predicted to become more common with anthropogenic climate change, but the MXDA reconstructions indicate that intense "All Mexico" droughts have been rare over the past 600 years and their frequency does not appear to have increased substantially in recent decades.

El Nino↗

NASA NTRS2018

Predicting Rapid Fire Growth (Flashover) Using Generative Adversarial Networks

A flashover occurs when a fire spreads very rapidly through crevices due to intense heat. Flashovers present one of the most frightening and challenging fire phenomena to those who regularly encounter them: firefighters. Firefighters’ safety and lives often depend on their ability to predict flashovers before they occur. Typical pre-flashover fire characteristics include dark smoke, high heat, and rollover (“angel fingers”) and can be quantified by color, size, and shape. Using a color video stream from a firefighter’s body camera, we applied generative adversarial neural networks for image enhancement. The neural networks were trained to enhance very dark fire and smoke patterns in videos and monitor dynamic changes in smoke and fire areas. Preliminary tests with limited flashover training videos showed that we predicted a flashover as early as 55 seconds before it occurred.

Lu, Thomas↗

DOE OSTI2020

Completion design improvement using a deep convolutional network

Maximizing stimulated natural and hydraulic fracture network is one of the primary hydraulic fracturing concerns for economic production from a horizontal shale gas well. Geomechanical facies and preexisting fractures in each stage are identified based on similarities in formation characteristics to optimize the locations of perforation clusters. This often requires analyzing large volumes of drilling, Logging While Drilling (LWD) and Measurement While Drilling (MWD) data. In this paper, we develop a methodology that calculates the mechanical specific energy (MSE) using real-time drill string acceleration signals directly from its definition. High resolution vibration signals have been collected using a tri-axial accerlometer, which was an auxiliary tool included in acoustic borehole imager. This technique provides a cost-efficient solution for engineered completion design. Furthermore, we adopt deep Convolutional Neural Network (CNN) with signal processing to build a data pipeline that effectively extracts patterns from dynamic acceleration signals for rock lateral MSE classification. First, we apply discrete wavelet transform and Short-Time Fourier Transform (STFT) for signal denoising and pattern recognition. Then we construct an image dataset using multi-scale image fusion at pixel level from 3 sensor channels, including axial, lateral acceleration spectrograms and zero-padded revolutions per minute (RPM). The resulted RGB image dataset includes 4,000 images of 5 MSE ranges with various rock strength conditions. Our results demonstrate that the proposed deep learning model can achieve more than 90% classification accuracy. The deep learning results, as a reference source, were applied in selected Marcellus Shale Energy and Environmental Lab (MSEEL) wells engineered completion located in the Marcellus shale gas site.

03 NATURAL GAS↗