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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 1,153 records · Page 64

Harnessing autocatalytic reactions in polymerization and depolymerization

Abstract Autocatalysis and its relevance to various polymeric systems are discussed by taking inspiration from biology. A number of research directions related to synthesis, characterization, and multi-scale modeling are discussed in order to harness autocatalytic reactions in a useful manner for different applications ranging from chemical upcycling of polymers (depolymerization and reconstruction after depolymerization), self-generating micelles and vesicles, and polymer membranes. Overall, a concerted effort involving in situ experiments, multi-scale modeling, and machine learning algorithms is proposed to understand the mechanisms of physical and chemical autocatalysis. It is argued that a control of the autocatalytic behavior in polymeric systems can revolutionize areas such as kinetic control of the self-assembly of polymeric materials, synthesis of self-healing and self-immolative polymers, as next generation of materials for a sustainable circular economy. Graphic Abstract

36 MATERIALS SCIENCE↗

Machine Learning-Based Identification of the Interface Regions for Coupling Local and Nonlocal Models

Local-nonlocal coupling approaches provide a means to combine the computational efficiency of local models and the accuracy of nonlocal models. However, the coupling process can be challenging, requiring expertise to identify the interface between local and nonlocal regions. Here, this study introduces a machine learning-based approach to automatically detect the regions in which the local and nonlocal models should be used. The method uses loading functions evaluated at grid points to decide the model selection at those points. Training of the networks is based on datasets provided by classes of loading functions for which reference coupling configurations are computed using accurate coupled solutions, where accuracy is measured in terms of the relative error between the solution to the coupling approach and the solution to the nonlocal model. We study two approaches that vary in data structure. The first, the full-domain input data approach, uses the entire load vector and outputs a complete label vector, performing a global classification. The second, a window-based approach, processes loads into windows and addresses the problem as a node-wise classification where each window's central point is classified individually. The classification problems are solved via deep learning algorithms based on convolutional neural networks. The performance of these approaches is studied on one-dimensional numerical examples using F1-scores and accuracy metrics. Notably, the windowing approach achieves an accuracy of 0.96 and an F1-score of 0.97, highlighting its potential to automate coupling processes effectively and enhance computational efficiency in material science applications.

97 MATHEMATICS AND COMPUTING↗

High-Fidelity Building Emulator

This dataset provides high-fidelity time series data for an emulated commercial office building sited in the Chicago, IL area during a Typical Meteorological Year (TMY). This dataset consists of air-side HVAC measurements and control inputs, and it includes normal operations as well as various implemented faults (with associated ground truth measurements) implemented on selected days. This data could be used to quantify and compare the impacts of different faults, and it could also be used as training or validation data for machine learning algorithms (e.g., reduced-order modelling, fault detection and diagnosis).

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Alternate Null Hypothesis Correlation: A New Approach to Automatic Seismic Event Detection

This paper describes a new method of seismic signal detection that improves upon the conventional waveform correlation method. Recent studies suggested that a significant limiting factor in the application of waveform correlation to regional and global scale monitoring is the false alarm rate. The false alarms do not originate from detections on noise but rather from seismic arrivals with unrelated source locations. This article presents results from an approach to waveform correlation that exploits techniques from signal processing and machine learning to improve the accuracy of detecting seismic arrivals. We modify the detection model for waveform correlation such that transient signals from noncollocated seismicity are considered when designing the detectors. The new approach uses waveform templates from known catalog events to train a supervised machine learning algorithm that derives a new set of detectors to represent the unique characteristics of the template waveforms; these new detectors maximize the likelihood of detecting only the desired events, thereby minimizing false alarms. We train a waveform correlation template library for a single three-component seismic monitoring station. We then review results from applying the new detectors, known as alternate null hypothesis correlation (ANCorr) templates, to a test set of seismic waveforms. Finally, we compare ANCorr results with those from application of the conventional waveform correlation matched filter technique.

58 GEOSCIENCES↗

Learning crystal field parameters using convolutional neural networks

We present a deep machine learning algorithm to extract crystal field (CF) Stevens parameters from thermodynamic data of rare-earth magnetic materials. The algorithm employs a two-dimensional convolutional neural network (CNN) that is trained on magnetization, magnetic susceptibility and specific heat data that is calculated theoretically within the single-ion approximation and further processed using a standard wavelet transformation. We apply the method to crystal fields of cubic, hexagonal and tetragonal symmetry and for both integer and half-integer total angular momentum values J J of the ground state multiplet. We evaluate its performance on both theoretically generated synthetic and previously published experimental data on CeAgSb _2 2 , PrAgSb _2 2 and PrMg _2 2 Cu _9 9 , and find that it can reliably and accurately extract the CF parameters for all site symmetries and values of J J considered. This demonstrates that CNNs provide an unbiased approach to extracting CF parameters that avoids tedious multi-parameter fitting procedures.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

The Dark Machines Anomaly Score Challenge: Benchmark Data and Model Independent Event Classification for the Large Hadron Collider

We describe the outcome of a data challenge conducted as part of the Dark Machines (https://www.darkmachines.org) initiative and the Les Houches 2019 workshop on Physics at TeV colliders. The challenged aims to detect signals of new physics at the Large Hadron Collider (LHC) using unsupervised machine learning algorithms. First, we propose how an anomaly score could be implemented to define model-independent signal regions in LHC searches. We define and describe a large benchmark dataset, consisting of >1 billion simulated LHC events corresponding to 10\, fb^{-1} 10 f b − 1 of proton-proton collisions at a center-of-mass energy of 13 TeV. We then review a wide range of anomaly detection and density estimation algorithms, developed in the context of the data challenge, and we measure their performance in a set of realistic analysis environments. We draw a number of useful conclusions that will aid the development of unsupervised new physics searches during the third run of the LHC, and provide our benchmark dataset for future studies at https://www.phenoMLdata.org. Code to reproduce the analysis is provided at https://github.com/bostdiek/DarkMachines-UnsupervisedChallenge.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Distributed Sensor Coordination for Advanced Energy Systems

Motivation: The ability to collect key system level information is critical to the safe, efficient and reliable operation of advanced power systems. Recent advances in sensor technology have enabled some level of decision making directly at the sensor level. However, coordinating large numbers of sensors, particularly heterogeneous sensors, to achieve system level objectives such as predicting plant efficiency, reducing downtime or predicting outages requires sophisticated coordination algorithms. Indeed, a critical issue in such systems is how to ensure the interaction of a large number of heterogenous system components do not interfere with one another and lead to undesirable behavior. Objectives and Contributions: The long-term objective of this work is to provide sensor deployment, coordination and networking algorithms for large numbers of sensors to ensure the safe, reliable, and robust operation of advanced energy systems. Our two specific objectives are to: 1. Derive sensor performance metrics for heterogeneous sensor networks. 2. Demonstrate effectiveness, scalability and reconfigurability of heterogeneous sensor network in advanced power systems. The key technical contribution of this work is to push the coordination step to the design of the objective functions of the sensors, allowing networks of heterogeneous sensors to be controlled. By ensuring that the control and coordination is not specific to particular sensor hardware, this approach enables the design and operation of large heterogeneous sensor networks. In addition to the coordination coordination mechanism, this approach allows the system to be reconfigured in response to changing needs (e.g., sudden external events requiring new responses) or changing sensor network characteristics (e.g., sudden changes to plant condition). Impact: The impact of this work extends to a large class of problems relevant to the National Energy Technology Laboratory including sensor placement, heterogeneous sensor coordination, and sensor network control in advanced power systems. Each application has specific needs, but they all share the one crucial underlying problem: how to ensure that the interactions of a large number of heterogenous agents lead to coordinated system behavior. This proposal describes a new paradigm that addresses that very issue in a systematic way. Key Results and Findings: All milestones have been completed. Our results demonstrate that by properly shaping agent objective functions, we can develop large (up to 10,000 devices) heterogeneous sensor networks with key desirable properties. The first milestone shows that properly choosing agent-specific objective functions increases system performance by up to 99.9% compared to global evaluations. The second milestone shows evolutionary algorithms learn excellent sensor network coordination policies prior to network deployment, and these policies can be refined online once the network is deployed. The third milestone shows the resulting sensor networks networks are extremely robust to sensor noise, where networks with up to 25% sensor noise are capable of providing measurements with errors on the order of 10 -3 . The fourth milestone shows the resulting sensor networks are extremely robust to sensor failure, with 25% of the sensors in the system failing resulting in no significant performance losses after system reconfiguration.

42 ENGINEERING↗

PANTHER: Trajectory Analysis

We want to organize a body of trajectories in order to identify, search for, classify and predict behavior among objects such as aircraft and ships. Existing comparison functions such as the Fréchet distance are computationally expensive and yield counterintuitive results in some cases. We propose an approach using feature vectors whose components represent succinctly the salient information in trajectories. These features incorporate basic information such as total distance traveled and distance between start/stop points as well as geometric features related to the properties of the convex hull, trajectory curvature and general distance geometry. Additionally, these features can generally be mapped easily to behaviors of interest to humans that are searching large databases. Most of these geometric features are invariant under rigid transformation. We demonstrate the use of different subsets of these features to identify trajectories similar to an exemplar, cluster a database of several hundred thousand trajectories, predict destination and apply unsupervised machine learning algorithms.

42 ENGINEERING↗

Report on activities and findings under DOE grant “Collaborative research. An Interactive Multi-Model for Consensus on Climate Change”

The project takes a hierarchical approach. The supermodeling scheme was first studied exhaustively with simple systems of ordinary differential equations. Results were described in detail in the previous report. The principal findings were that 1) for highly non-linear systems, such as Lorenz-63, including systems which describe phenomena on very different (atmosphere/ocean) times scales, supermodeling is far superior to any form of output-averaging; 2) negative coefficients can be used to advantage in situations where all models err in the same way, but to different degrees; 3) an interesting variant of supermodeling, “weighted supermodeling”, is the limiting case where inter-model nudging coefficients in the originally conceived “connected supermodel” become infinite, but with fixed ratios, corresponding to a direct combination of the tendencies that appear in corresponding equations for the alternative models; 4) noise is useful for avoiding local optima in training the inter-model coefficients in the supermodel. The supermodeling scheme was then investigated with simple quasigeostrophic (QG) models. As described in the previous report, it was found that QG models on a sphere can be coupled most efficaciously by working in a basis which captures the most variance, rather than the most instability, a somewhat unexpected result that still deserves scrutiny in a broader context. Further studies (since the last report) with QG channel models addressed the central question of when supermodeling is superior to output averaging in situations where nonlinearites are less extreme than with the ODEs initially studied. It was found that for realistic variations in a parameter in the QG model, output averaging is sufficient to capture all but the most subtle quantitative and qualitative behavior. Supermodeling helps when qualitative differences between the models result from unrealistically large parameter differences, or when very detailed spatial structure of the modes of variability are of interest. Therefore, the scheme may still be useful in the case of full climate models with qualitatively different parametrization schemes. A supermodel was constructed from the intermediate-complexity SPEEDO model, a primitive equation model with ocean and land. Versions defined by different parameter choices, in a realistic range, were connected and the coefficients trained. Some improvement was found as compared to output averaging. The learning algorithm used thus far gives sub-optimal, but still useful results when the CO 2 level and other parameters are varied. Spatial structure remains to be studied. The first use of supermodeling with full climate models has been with variants of the ECHAM model that use different convection schemes. As yet the models are only connected at the ocean-atmosphere interface, where weighted combinations of fluxes from the two atmospheres are passed to a common ocean, and the weights adapted during a training period. The supermodel was surprisingly successful at avoiding unrealistic features such as the double-ITCZ (Intertropical Convergence Zone), a problem that arises in both of the two models run separately. The supermodels constructed thus far have not identified dynamical regime shifts in future climate. Thus the planned connection with the work of Tsonis on the relationship between regime shifts and synchronization/de-synchronization among the major climate modes (see U. Wisconsin report) has not yet been made. However the network analysis of the climate system, in observations and models, that was done in conjunction with that study, shows that models differ strongly from one another and from observations in regard to the dynamical structure described by correlation networks [Steinhaeuser and Tsonis 2013], providing a further justification for supermodeling. Toward a general software framework for supermodeling, three versions of CAM (the Community Atmosphere Model) at NCAR were configured for inter-model nudging using the DART (Data Assimilation Research Testbed) capability to stop and re-start models in synchrony. It was clearly established that the inter-model nudging adds almost no computational burden to the runs, but there appears to be a problem with the re-initialization software that is still being debugged. Publications: Several papers were published on the basic idea of the interactive multi-model (supermodel) including demonstrations with low-order ODEs. The last of these, a semi-philosophical review paper on the relevance of synchronization generally, encountered considerable resistance but was finally published in Entropy [Duane 2015]. A paper on the ECHAM/COSMOS supermodel, containing the most promising results so far [Shen et al. 2015] is presently under review.

58 GEOSCIENCES↗

Optimizing the Performance of Radionuclide Identification Software in the Hunt for Nuclear Security Threats

The Radionuclide Analysis Kit (RNAK), my team’s most recent nuclide identification software, is entering the testing phase. A question arises: will removing rare nuclides from the software’s library improve its overall performance? An affirmative response indicates fundamental errors in the software’s framework, while a negative response confirms the effectiveness of the software’s key machine learning algorithms. After thorough testing, I found that the performance of RNAK cannot be improved with the library choice effect, thus verifying the effectiveness of RNAK’s algorithms—multiple linear regression, Bayesian network using the Viterbi algorithm, and branch and bound search.

97 MATHEMATICS AND COMPUTING↗

Artificial Diversity and Defense Security (ADDSec) Final Report

Critical infrastructure systems continue to foster predictable communication patterns and static configurations over extended periods of time. The static nature of these systems eases the process of gathering reconnaissance information that can be used to design, develop, and launch attacks by adversaries. In this research effort, the early phases of an attack vector will be disrupted by randomizing application port numbers, IP addresses, and communication paths dynamically through the use of overlay networks within Industrial Control Systems (ICS). These protective measures convert static systems into "moving targets," adding an additional layer of defense. Additionally, we have developed a framework that automatically detects and defends against threats within these systems using an ensemble of machine learning algorithms that classify and categorize abnormal behavior. Our proof-of-concept has been demonstrated within a representative ICS environment. Performance metrics of our proof-of-concept have been captured with latency impacts of less than a millisecond, on average.

97 MATHEMATICS AND COMPUTING↗

Non-Traditional Supercomputing

The High-Performance Computing of today is much different than the supercomputing resources a few decades ago. The supercomputers of the past were huge complexes of hundreds of interconnected computers that had large teams of specialists to keep them running. Today, while supercomputers like Summit (the world's most powerful supercomputer as of June 2018, installed at Oak Ridge National Laboratory) are still in high demand for extremely fast computational power (over 200,000 trillion calculations per second, or 200 petaflops), researchers at Sandia now have access to non-traditional computing resources in the way of very powerful graphics processing units (GPUs). These GPU systems have enabled an entirely new avenue of exploration for Sandia, allowing researchers to further tackle problems in energy, advanced materials, artificial intelligence, and nuclear weapons. Many teams at Sandia utilize these GPU clusters to build models through the use of machine learning. These models are faster representations of their code-driven counterparts and can often be leveraged from the exascale computing resources of traditionally larger systems with huge boosts in performance. We highlight two resources for these smaller systems: the team that builds the hardware, and the team that researches and builds the machine learning algorithms.

97 MATHEMATICS AND COMPUTING↗

Safeguards Technology Development Program Annual Report of FY 2018

In this project, Brookhaven National Laboratory (BNL) and Sandia National Laboratories (SNL) are jointly developing deep machine learning algorithms to improve the review process of surveillance data by identifying objects of interest in image-review software. The technique being developed in this project can be used to reduce the burden on International Atomic energy Agency (IAEA) safeguards inspectors during surveillance review.

36 MATERIALS SCIENCE↗

The Bird project: Using Big Data tools to support Search Analytics

The Bird project explored the use of big data analytics tool to improve the findability of information within the Sandia internal network. We were able to perform query classification utilizing the supervised learning algorithms in the Apache Spark library. By relying on the distributed processing capabilities provided by the Apache Hadoop framework, we successfully processed the large query log files needed to train the models in this effort. The capabilities developed in this project are being used to enhance the effectiveness of the enterprise search engine.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

Final Technical Report

This report highlights of the last 3 years research. Discovery that one-layer (1L) epitaxial graphene plus one carbon interfacial buffer layer (BfL) , both grown by sublimation on SiC(0001), present a stiffness upon indentation similar/larger than bulk diamond and resist to perforation by a diamond indenter. Discovery of an sp 2 - sp 3 phase transformation upon indentation at room temperature of 1L+BfL epitaxial graphene on SiC, the new ultra-hard, ultra-stiff and insulating sp 3 phase was named Diamene . Demonstration of Å-Indentation (ÅI) measurements to measure the stiffness (up to 1 TPa) of ultra-thin (down to 1 atomic layer) films on substrates. First measurement by ÅI of the stiffness of Q-Carbon nano-filaments. Discovery of an oscillatory behavior in friction forces and work function values for even and odd number of layers in polycrystalline MoS 2 films, associated to the oscillatory piezoelectricity of the grains . Demonstration that monolayer MoS 2 can efficiently screen the vdW interaction of the underlying substrate with external systems. Identification of SiC buried terraces and graphene number of layers in a continuous film of epitaxial graphene on SiC by machine learning algorithms. New understanding of defects formation in monolayer MoS 2 . Demonstration of a new method based on thermal scanning probe lithography (t-SPL) for patterning electrodes on 2D materials overcoming EBL limitations . Demonstration of t-SPL for patterning nanoscale magnetic quantum waveguides . New understanding of how charged nanoparticles electrostatically assemble in 1D .

77 NANOSCIENCE AND NANOTECHNOLOGY↗

Machine Learning for Solar Technology Portfolio Management

Technology readiness level (TRL) labeling and forecasting today is done entirely manually. A computationally-assisted model of a TRL-like classification for estimation and tracking could enable a research and development (R&D) portfolio manager to more accurately estimate the relative level of development for technologies in that portfolio. This report describes the work to understand readiness level systems, train a machine learning algorithm to recognize textual indicators of particular readiness levels within written material from carefully chosen case studies in renewable technology development, and apply that algorithm to predict the readiness levels of other technology development cases. We account for the results of each step of the work conducted, including the predictive accuracy of the trained model: 54% correct, within a +/-1 readiness level error threshold and a root mean squared error of 1.88. Great potential remains to improve and apply this model for management of individual projects and across portfolios.

14 SOLAR ENERGY↗

Machine Learning for Solar Technology Portfolio Management

Technology readiness level (TRL) labeling and forecasting today is done entirely manually. A computationally-assisted model of a TRL-like classification for estimation and tracking could enable a research and development (R&D) portfolio manager to more accurately estimate the relative level of development for technologies in that portfolio. This report describes the work to understand readiness level systems, train a machine learning algorithm to recognize textual indicators of particular readiness levels within written material from carefully chosen case studies in renewable technology development, and apply that algorithm to predict the readiness levels of other technology development cases. We account for the results of each step of the work conducted, including the predictive accuracy of the trained model: 54% correct, within a +/-1 readiness level error threshold and a root mean squared error of 1.88. Great potential remains to improve and apply this model for management of individual projects and across portfolios.

14 SOLAR ENERGY↗

Understanding the Effects of Tapering on Gaussian Process Regression

Gaussian process regression is a computationally expensive machine learning algorithm that requires the solution of a system of linear equations with a dense covariance matrix. We propose a modification that uses tapering to introduce sparsity into the covariance matrix followed by matrix reordering schemes to reduce the bandwidth of the sparse matrix. We also apply iterative refinement to our approximate solution in order to recover some of the accuracy lost to tapering. Our numerical tests showed that this modification works best with datasets that have many small values in the covariance matrix. This restricts the usefulness of the modification, so other techniques to reduce computational time may be worth considering in the future.

97 MATHEMATICS AND COMPUTING↗